Mercurial > repos > recetox > ms2deepscore_training
annotate test-data/clean_spectra.mgf @ 0:0a0529822d91 draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
| author | recetox |
|---|---|
| date | Mon, 02 Sep 2024 12:12:30 +0000 |
| parents | |
| children |
| rev | line source |
|---|---|
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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1 BEGIN IONS |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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2 CHARGE=1- |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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3 IONMODE=positive |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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4 SMILES=C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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5 INCHI=InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13) |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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6 PUBMED=n/a |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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7 SCANS=675 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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8 COMPOUND_NAME=Pesticide6_Fuberidazole_C11H8N2O_2-(2-Furyl)-1H-benzimidazole |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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9 ADDUCT=M-H |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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10 PRECURSOR_MZ=183.057 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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11 PARENT_MASS=184.06427645199074 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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12 INCHIKEY=UYJUZNLFJAWNEZ-UHFFFAOYSA-N |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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13 MS_LEVEL=2 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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14 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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15 FILE_NAME=Pesticide_Mix6_neg.mzXML |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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16 PEPTIDE_SEQUENCE=*..* |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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17 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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18 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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19 DATA_COLLECTOR=lfnothias |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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20 SUBMIT_USER=mwang87 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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21 CONFIDENCE=1 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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22 SPECTRUM_ID=CCMSLIB00001058235 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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23 70.786774 0.0007471592824649794 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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24 72.976173 0.000845691292574321 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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25 73.493057 0.0007356799253582395 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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26 73.515923 0.000741301572692973 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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27 74.17305 0.0007321002583299212 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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28 75.004799 0.00109654132590122 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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29 77.80809 0.0007347543045695998 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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30 82.050003 0.000756525515244351 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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31 82.620819 0.0009149395002561002 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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32 82.860512 0.0007769996417003124 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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33 88.244919 0.0007313444143177342 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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34 89.454147 0.0008042889036619802 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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35 94.881096 0.0007669434273430975 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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36 94.917038 0.03835127532434429 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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37 94.918587 0.0016159622558933084 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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38 94.993851 0.0011285128508041412 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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39 102.743492 0.0008298266830739796 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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40 106.645241 0.0008737587071305573 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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41 106.876747 0.0009416995332485276 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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42 109.907501 0.0009416649476005834 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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43 112.186974 0.000831069804168125 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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44 112.985817 0.0073472682003234095 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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45 113.004906 0.000827142052600318 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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46 115.000427 0.004072169320321451 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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47 115.333664 0.0009369156539800012 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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48 116.995949 0.020538189932937403 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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49 117.046104 0.006795963912947386 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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50 117.763412 0.0007971754214721417 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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51 122.933907 0.0009391669600031306 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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52 125.587662 0.0009065026763172214 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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53 126.956421 0.0011171812766880254 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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54 133.029556 0.0015108471153377407 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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55 133.420456 0.0008102810560462471 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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56 133.435806 0.0009753709315551408 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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57 136.894592 0.0014461903832713615 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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58 138.90712 0.01529902536976025 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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59 138.965378 0.0011543174307879335 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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60 141.046158 0.001277732835226084 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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61 142.99292 0.0029939467228695103 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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62 142.995346 0.003604481587134265 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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63 146.785355 0.0009544289019961817 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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64 154.053802 0.012885651738387452 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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65 154.951416 0.001552681758392334 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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66 154.992584 0.003692910520172884 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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67 155.061676 0.5147309484142452 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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68 163.001526 0.008337771489619474 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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69 170.366013 0.0009908618355743276 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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70 182.987579 0.005978210611573189 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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71 183.007996 0.01814432541918768 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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72 183.056702 1.0 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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73 183.121933 0.001568256562688345 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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74 190.211334 0.0008562716641785351 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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75 202.308212 0.001147175501482932 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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76 END IONS |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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77 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
78 BEGIN IONS |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
79 CHARGE=1- |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
80 IONMODE=positive |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
81 SMILES=CCCCC1=C(NC(=NC1=O)NCC)C |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
82 INCHI=InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
83 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
84 SCANS=799 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
85 COMPOUND_NAME=Pesticide6_Ethirimol_C11H19N3O_882476 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
86 ADDUCT=M-H |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
87 PRECURSOR_MZ=208.146 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
88 PARENT_MASS=209.15327645199073 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
89 INCHIKEY=BBXXLROWFHWFQY-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
90 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
91 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
92 FILE_NAME=Pesticide_Mix6_neg.mzXML |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
93 PEPTIDE_SEQUENCE=*..* |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
94 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
95 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
96 DATA_COLLECTOR=lfnothias |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
97 SUBMIT_USER=mwang87 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
98 CONFIDENCE=1 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
99 SPECTRUM_ID=CCMSLIB00001058238 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
100 71.903069 0.0004648291231942036 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
101 71.947182 0.0004283445243219117 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
102 74.565865 0.000469916086627453 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
103 75.419785 0.0006587251024457776 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
104 75.420715 0.0008395344591522679 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
105 78.32296 0.0004274646599938443 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
106 79.322105 0.00045821705236950193 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
107 81.058884 0.0004781716585102364 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
108 81.059921 0.0005731111499287832 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
109 81.116722 0.00043096872479086355 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
110 83.45752 0.0004861158306699209 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
111 84.196243 0.0004363585621093188 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
112 84.528267 0.00046703468299359036 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
113 86.351273 0.0004555336781321055 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
114 92.452217 0.0004517979876012696 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
115 95.990242 0.001087118108724047 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
116 106.570053 0.0006266439268792406 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
117 106.702705 0.0005019467524756924 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
118 114.066223 0.0004453210855411035 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
119 116.140869 0.0007225658228809554 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
120 116.142654 0.000799180982675793 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
121 117.28965 0.0004466653534595229 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
122 120.383957 0.0005353746845716758 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
123 123.893204 0.0004501144382596247 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
124 124.408546 0.0004366849396165234 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
125 130.336121 0.0006704238141022888 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
126 130.338242 0.0007135990595832967 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
127 136.051483 0.0036261906369226505 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
128 136.747696 0.0004824959069352419 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
129 137.059555 0.0009534412209888763 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
130 137.100647 0.0005081294447243952 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
131 137.108337 0.009168376662334167 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
132 141.643066 0.00045731271662691403 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
133 142.949112 0.00045419429528244004 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
134 143.439148 0.0006185143988381629 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
135 150.852173 0.0004975227289608977 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
136 151.942841 0.0004904073123024503 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
137 157.029755 0.0005076278501572941 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
138 161.026917 0.0005442371103004336 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
139 161.910004 0.0004930864466857704 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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changeset
|
140 165.090988 0.026264702291631137 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
141 180.049164 0.0006501193729384962 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
142 180.114502 0.3255749087055858 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
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changeset
|
143 192.114746 0.0026534767369133347 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
144 197.080978 0.006712051292118813 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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changeset
|
145 197.226151 0.0004945663903003619 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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changeset
|
146 197.768494 0.0005242925508042997 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
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changeset
|
147 206.130005 0.009845475868742177 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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changeset
|
148 208.065033 0.002815147799925192 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
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changeset
|
149 208.137634 0.005878624544094228 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
150 208.145477 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
151 208.224548 0.0011569884253637783 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
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changeset
|
152 208.229523 0.0008097437789620445 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
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changeset
|
153 209.14888 0.0007166087652453484 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
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changeset
|
154 213.269943 0.0005137951037492082 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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changeset
|
155 218.565918 0.0004961603033619167 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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156 END IONS |
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157 |
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158 BEGIN IONS |
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159 CHARGE=1- |
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160 IONMODE=positive |
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161 SMILES=CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O |
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162 INCHI=InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+ |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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163 PUBMED=n/a |
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164 SCANS=1811 |
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165 COMPOUND_NAME=Pesticide6_Diniconazole_C15H17Cl2N3O_(1E)-1-(2,4-Dichlorphenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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166 ADDUCT=M+FA-H |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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167 PRECURSOR_MZ=370.073 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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168 PARENT_MASS=371.08027645199076 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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169 INCHIKEY=FBOUIAKEJMZPQG-AWNIVKPZSA-N |
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170 MS_LEVEL=2 |
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171 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
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172 FILE_NAME=Pesticide_Mix6_neg.mzXML |
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173 PEPTIDE_SEQUENCE=*..* |
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174 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
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175 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
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176 DATA_COLLECTOR=lfnothias |
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177 SUBMIT_USER=mwang87 |
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178 CONFIDENCE=1 |
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179 SPECTRUM_ID=CCMSLIB00001058241 |
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180 71.509712 0.0707760571120505 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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181 75.734535 0.06552342154645317 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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182 78.284218 0.07045675628250143 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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183 81.917122 0.07243303001228628 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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184 87.434189 0.075286858838377 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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185 88.290558 0.06832645223653502 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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186 91.11673 0.06858110088736236 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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187 92.44825 0.07183799463355345 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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188 92.876999 0.07391722890385666 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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189 98.838715 0.07737308350273225 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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190 102.538101 0.07573196879743604 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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191 103.417053 0.07221382837063416 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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192 115.073303 0.07446485872459377 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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193 122.155457 0.08700757866050737 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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194 125.018257 0.08874267745946311 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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195 127.487625 0.07788015330235158 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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196 131.096695 0.08079715532246315 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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197 148.284576 0.0753843622801669 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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198 177.838348 0.08296667927833257 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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199 179.272049 0.08429322586803363 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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200 183.972763 1.0 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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201 191.779327 0.07551372698137303 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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202 208.119919 0.09581225024261232 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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203 223.643356 0.0811869759055139 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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204 224.699524 0.07767029635163004 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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205 237.99501 0.41576625291789393 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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206 296.771454 0.08374018723841377 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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207 297.930206 0.0833003894961831 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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208 334.23468 0.090325418086321 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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209 358.375488 0.08215528549878616 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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210 END IONS |
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211 |
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212 BEGIN IONS |
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213 CHARGE=1- |
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214 IONMODE=positive |
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215 SMILES=CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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216 INCHI=InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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217 PUBMED=n/a |
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218 SCANS=1320 |
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219 COMPOUND_NAME=Pesticide3_Fluometuron_C10H11F3N2O_Urea, N,N-dimethyl-N'-[3-(trifluoromethyl)phenyl]- |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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220 ADDUCT=M-H |
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221 PRECURSOR_MZ=231.075 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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222 PARENT_MASS=232.08227645199074 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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223 INCHIKEY=RZILCCPWPBTYDO-UHFFFAOYSA-N |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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224 MS_LEVEL=2 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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225 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
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226 FILE_NAME=Pesticide_Mix3_neg.mzXML |
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227 PEPTIDE_SEQUENCE=*..* |
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228 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
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229 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
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230 DATA_COLLECTOR=lfnothias |
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231 SUBMIT_USER=mwang87 |
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232 CONFIDENCE=1 |
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233 SPECTRUM_ID=CCMSLIB00001058242 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
234 74.122429 0.0006577468580016529 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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diff
changeset
|
235 82.602074 0.0007372840894471945 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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diff
changeset
|
236 92.034523 0.0007505723729297906 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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diff
changeset
|
237 92.995468 0.001397748481383441 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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diff
changeset
|
238 94.994881 0.001067003561732274 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
239 99.7733 0.0007625324018439334 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
240 103.477097 0.0008485288733134879 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
241 103.564011 0.0006776704415867668 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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diff
changeset
|
242 111.945244 0.000770097073825775 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
243 112.457047 0.0007864264894793031 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
244 113.998604 0.0012451114298232854 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
245 116.995888 0.009112525319820488 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
246 121.980446 0.006902688575740264 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
247 126.208969 0.0009730822539815885 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
248 127.138695 0.000813254797766194 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
249 128.732925 0.0008167945532033198 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
250 130.992706 0.0015434556329349414 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
251 133.331604 0.0007694184865333955 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
252 138.016098 0.001603625980341091 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
253 140.960709 0.0015174427746091014 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
254 140.996033 0.0018094910508835561 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
255 142.047501 0.0011272310286831984 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
256 142.992828 0.0013645310383663851 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
257 143.011475 0.0008863582829711084 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
258 144.991028 0.000985161064191208 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
259 145.027466 0.0008865517887750248 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
260 146.002319 0.0008677880496421993 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
261 146.004761 0.0077537588432907145 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
262 146.585144 0.0008038363223272671 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
263 147.006485 0.0009421901528271193 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
264 149.975464 0.11840100401676863 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
265 152.72612 0.0007830349900773847 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
266 154.047363 0.0028804393057114243 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
267 154.992935 0.0018905420768730826 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
268 155.763153 0.0009036238420454415 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
269 156.955978 0.0019403586812298968 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
270 159.972824 0.2688570274606858 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
271 160.038086 0.03831079558645728 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
272 160.985657 0.001018553769790268 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
273 166.011261 0.039920890525576784 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
274 166.992477 0.0016393245106747958 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
275 170.987732 0.00300285575208627 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
276 171.006287 0.0010798570334158049 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
277 171.056671 0.0008319363229717251 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
278 181.154694 0.0008462867008077181 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
279 182.987839 0.00931297205556273 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
280 184.021851 0.0010829386355973689 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
281 184.876648 0.0010671940407041365 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
282 184.950592 0.005187249402754577 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
283 185.951935 0.5549048522881648 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
284 186.017471 0.30099203311111494 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
285 187.967499 0.0015746836798165758 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
286 190.993088 0.012292872493476084 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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changeset
|
287 191.012497 0.0011534058453654612 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
288 193.637054 0.0008920289973512772 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
289 210.982483 0.013587216104991523 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
290 210.999313 0.005163136077979756 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
291 211.069107 0.0013765292270312484 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
292 215.701691 0.0008425235641208479 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
293 225.417511 0.0008148825129232203 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
294 229.941727 0.0011491835999935065 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
295 230.917175 0.002714528628419411 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
296 230.942978 0.0009546009265023277 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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changeset
|
297 231.000412 0.004354613939008649 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
298 231.010406 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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changeset
|
299 231.075363 0.45516443837801807 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
300 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
301 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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302 BEGIN IONS |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
303 CHARGE=1- |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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304 IONMODE=positive |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
305 SMILES=C1=CC=C(C=C1)NC(=O)NC2=CC(=NC=C2)Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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306 INCHI=InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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307 PUBMED=n/a |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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308 SCANS=1312 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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309 COMPOUND_NAME=Pesticide3_Forchlorfenuron_C12H10ClN3O_Urea, N-(2-chloro-4-pyridinyl)-N'-phenyl- |
|
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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310 ADDUCT=M-H |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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311 PRECURSOR_MZ=246.044 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
312 PARENT_MASS=247.05127645199076 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
313 INCHIKEY=GPXLRLUVLMHHIK-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
314 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
315 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
316 FILE_NAME=Pesticide_Mix3_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
317 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
318 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
319 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
320 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
321 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
322 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
323 SPECTRUM_ID=CCMSLIB00001058245 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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diff
changeset
|
324 70.289421 0.0003572535771854297 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
325 71.438873 0.00033852033633332857 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
326 74.574997 0.0003629411621055543 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
327 75.907471 0.00033245153377686645 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
328 79.525673 0.0003486724732839565 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
329 82.010315 0.0003843595495592504 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
330 82.248947 0.00044347919402933127 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
331 82.700256 0.00037756669004974973 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
332 85.936028 0.00040331373695497256 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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diff
changeset
|
333 91.029884 0.07913651226084846 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
334 92.050423 0.009095155014191019 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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diff
changeset
|
335 101.35421 0.0003699276813386997 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
336 101.923286 0.0003701480861570357 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
337 110.177071 0.0003893212527290645 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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changeset
|
338 121.272697 0.0003688486671409074 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
339 126.968719 0.003982157762846837 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
340 126.996384 0.0004431040496198638 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
341 127.003166 0.0053297081683495555 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
342 127.007233 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
343 127.04425 0.0012298283408222266 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
344 127.046623 0.0019889020915489454 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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diff
changeset
|
345 127.332687 0.00037968562721709114 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
346 145.64238 0.0003916499593925015 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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diff
changeset
|
347 152.986496 0.0004464728788742672 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
348 165.913391 0.00038225888915309134 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
349 175.603226 0.0003726012802048197 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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diff
changeset
|
350 177.348831 0.00038968593288282407 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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diff
changeset
|
351 183.222946 0.00035965966790727616 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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changeset
|
352 185.695435 0.00044073411326513954 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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diff
changeset
|
353 189.437851 0.00044344489298516854 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
354 190.24855 0.0003770322154864876 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
355 192.428085 0.00035310911113374223 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
356 203.051865 0.000384746042111973 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
357 229.039017 0.00038608190060611104 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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diff
changeset
|
358 246.044846 0.00043114196995185257 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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diff
changeset
|
359 251.947693 0.0003963083707096724 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
360 260.145111 0.00040685697970722895 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
361 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
362 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
363 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
364 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
365 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
366 SMILES=C1=CC=C(C=C1)NC(=O)NC2=CC(=NC=C2)Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
367 INCHI=InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
368 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
369 SCANS=1314 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
370 COMPOUND_NAME=Pesticide3_Forchlorfenuron_C12H10ClN3O_Urea, N-(2-chloro-4-pyridinyl)-N'-phenyl- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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|
371 ADDUCT=M+Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
372 PRECURSOR_MZ=282.02 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
373 PARENT_MASS=283.02727645199076 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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changeset
|
374 INCHIKEY=GPXLRLUVLMHHIK-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
375 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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changeset
|
376 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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changeset
|
377 FILE_NAME=Pesticide_Mix3_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
378 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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379 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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changeset
|
380 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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changeset
|
381 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
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changeset
|
382 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
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changeset
|
383 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
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changeset
|
384 SPECTRUM_ID=CCMSLIB00001058248 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
385 77.333672 0.00039714025895904635 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
386 79.347031 0.0002444618639353476 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
387 81.938858 0.00023662672852824306 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
388 83.960182 0.00026992704036524505 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
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changeset
|
389 84.925095 0.000273885420233804 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
390 85.083809 0.0002418394703421284 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
391 85.299362 0.0002820184391730435 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
392 90.328369 0.0002887578347534517 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
393 91.029877 0.02985688901538374 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
394 92.050163 0.002083752236960038 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
395 92.884132 0.0002806493831965779 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
396 98.564941 0.0002601833187308703 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
397 99.049606 0.00027057470832894236 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
398 100.207428 0.00025040599844798275 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
399 105.05854 0.0003196715944414091 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
400 120.726341 0.0002720511003455291 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
401 124.314095 0.00025172562903235843 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
402 124.686012 0.0002847936160441966 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
403 126.968544 0.0035203058843159057 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
404 127.006889 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
405 127.036766 0.0003203536129365258 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
406 127.044235 0.0023351067577923766 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
407 127.046951 0.001076219876519736 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
408 139.039886 0.00028227898506157193 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
409 142.00415 0.00028394800763267445 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
410 164.287521 0.00030084861929976847 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
411 183.908829 0.00035205404633911974 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
412 194.117813 0.0003038334310832393 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
413 198.138901 0.000315754820718374 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
414 199.212692 0.00030116238048421906 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
415 224.629852 0.00029631641039687905 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
416 225.970673 0.0002676132007197992 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
417 241.992905 0.0006066394983699064 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
418 246.04393 0.07526923415005728 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
419 265.733856 0.00027697367521721354 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
420 273.35791 0.00030510104132845515 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
421 282.020905 0.0006025929381328059 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
422 288.443756 0.00039873641546117963 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
423 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
424 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
425 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
426 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
427 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
428 SMILES=C1=CC=C(C=C1)NC(=O)NC2=CC(=NC=C2)Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
429 INCHI=InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
430 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
431 SCANS=1344 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
432 COMPOUND_NAME=Pesticide3_Forchlorfenuron_C12H10ClN3O_Urea, N-(2-chloro-4-pyridinyl)-N'-phenyl- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
433 ADDUCT=M+FA-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
434 PRECURSOR_MZ=292.049 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
435 PARENT_MASS=293.05627645199075 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
436 INCHIKEY=GPXLRLUVLMHHIK-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
437 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
438 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
439 FILE_NAME=Pesticide_Mix3_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
440 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
441 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
442 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
443 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
444 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
445 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
446 SPECTRUM_ID=CCMSLIB00001058251 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
447 76.909378 0.000988274610046514 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
448 77.385483 0.001074113898897165 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
449 77.93026 0.0009055723570900117 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
450 80.598763 0.0008624184557717656 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
451 88.43409 0.0009155688713816862 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
452 91.028664 0.0016720083602957828 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
453 91.030144 0.03917453157754512 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
454 91.253983 0.0011911453497138206 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
455 91.333824 0.0008713289854751344 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
456 92.050461 0.0021067396186689132 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
457 97.566452 0.0009897110904430525 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
458 101.37867 0.000964935159880524 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
459 107.746872 0.0009530475715421368 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
460 108.879982 0.0011004604237000064 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
461 112.847496 0.0009025804542013053 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
462 118.04174 0.0010277923533827313 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
463 120.264992 0.0008603606783999032 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
464 126.967896 0.0010957905948563915 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
465 126.969597 0.001309362861155861 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
466 127.003189 0.005921754971457723 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
467 127.006927 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
468 127.045288 0.0022233800702870115 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
469 127.970551 0.0009670536955803921 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
470 133.262665 0.0010394489835512397 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
471 134.070709 0.0012289783048432972 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
472 137.124603 0.0009429216915358896 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
473 141.279953 0.0009526923276047024 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
474 149.101288 0.0010027319641615143 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
475 149.410461 0.0009675304550929982 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
476 159.947418 0.0010291720334865784 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
477 169.005768 0.0009333234991323559 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
478 173.149414 0.0008950123988536613 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
479 176.407791 0.0009492224784412994 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
480 188.00238 0.001251775422027407 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
481 189.052658 0.0009965651603182641 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
482 201.087463 0.0009842745668129224 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
483 222.121918 0.0011186620586863582 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
484 225.560486 0.001058993290686998 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
485 246.043823 0.041325073442523376 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
486 284.004669 0.0012557457140649141 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
487 287.225616 0.001175807240870011 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
488 295.750671 0.001008069533666268 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
489 298.559021 0.0011588925996520777 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
490 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
491 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
492 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
493 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
494 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
495 SMILES=CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
496 INCHI=InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
497 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
498 SCANS=2833 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
499 COMPOUND_NAME=Pesticide3_Chlorotoluron_C10H13ClN2O_Urea, N'-(3-chloro-4-methylphenyl)-N,N-dimethyl- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
500 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
501 PRECURSOR_MZ=211.065 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
502 PARENT_MASS=212.07227645199075 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
503 INCHIKEY=JXCGFZXSOMJFOA-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
504 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
505 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
506 FILE_NAME=Pesticide_Mix3_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
507 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
508 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
509 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
510 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
511 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
512 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
513 SPECTRUM_ID=CCMSLIB00001058256 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
514 73.00779 0.004277322143792362 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
515 74.352699 0.0026227989215838275 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
516 74.530289 0.002485762630196202 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
517 76.778877 0.002559604568533772 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
518 76.89547 0.002822877977125848 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
519 78.580162 0.0025017032803320107 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
520 78.96534 0.1508934466437875 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
521 81.375626 0.002634322231469962 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
522 86.988396 0.003913867019622393 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
523 92.927948 0.15440489789696402 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
524 92.995529 0.04302257107843631 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
525 94.626259 0.0028927044146495177 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
526 94.924965 0.1540003614206114 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
527 94.993591 0.004547746740965043 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
528 96.976158 0.12198269621834981 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
529 99.005241 0.0036171864876920964 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
530 100.862183 0.00268017038668018 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
531 102.654114 0.002894871608693591 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
532 104.99585 0.07472239354063197 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
533 106.504059 0.0024750640857358797 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
534 107.017021 0.004899429195029943 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
535 107.219978 0.002834965422627081 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
536 108.622887 0.0025570891651902723 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
537 109.012657 0.002744357354127995 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
538 110.500031 0.0028044621286766706 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
539 114.581589 0.003496737395338297 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
540 115.000389 0.003233964862698526 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
541 116.995911 0.06967274609939932 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
542 119.198463 0.0031534477413133737 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
543 120.036079 0.0026899317275214493 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
544 120.99073 0.0037008085339042323 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
545 121.164803 0.00278935107044465 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
546 123.005325 0.011778361248917072 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
547 127.000145 0.012176170891878876 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
548 130.992752 0.0056909554167642136 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
549 132.970947 0.002850439357028494 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
550 140.996048 0.0429168494447482 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
551 142.992905 0.05885195861983378 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
552 142.9953 0.0112225590166344 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
553 143.01152 0.018678240275794556 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
554 144.990662 0.003957790195008527 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
555 146.990036 0.004085795525220855 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
556 147.006516 0.00555825709817896 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
557 150.988892 0.0346082900250531 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
558 151.00032 0.007191580941342588 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
559 154.992981 0.006352354497192761 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
560 163.000992 0.0032818996027417645 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
561 163.017776 0.012475491975852236 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
562 163.025711 0.05366981663813331 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
563 164.54454 0.003196596911295712 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
564 166.996613 0.005885794686151717 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
565 167.012482 0.0031241919630575284 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
566 167.03244 0.0033995176026052148 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
567 167.107727 0.004647552717575442 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
568 170.987686 0.11746715110584517 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
569 170.990952 0.005047426253894927 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
570 171.00679 0.04668118891996756 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
571 179.020615 0.003308683943119752 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
572 181.01619 0.032068983033926836 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
573 182.987457 0.03381821920900894 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
574 189.040955 0.01833008676201865 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
575 190.992996 0.09362618285227496 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
576 191.012939 0.03466594571347143 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
577 191.056976 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
578 193.052582 0.02690350941106462 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
579 199.229431 0.0030824456463861725 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
580 209.067017 0.05121744077103572 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
581 210.982666 0.018533650604947983 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
582 210.998627 0.05222009887031349 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
583 211.003006 0.0227966778807354 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
584 211.018677 0.0318720973964512 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
585 211.063324 0.6322315486759859 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
586 211.099167 0.024649981156454726 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
587 211.134628 0.0112275304998154 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
588 223.807495 0.0031466511934312453 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
589 224.227295 0.0030110735292906334 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
590 225.277191 0.0027530347289325277 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
591 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
592 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
593 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
594 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
595 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
596 SMILES=CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
597 INCHI=InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
598 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
599 SCANS=1372 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
600 COMPOUND_NAME=Pesticide3_Diuron_C9H10Cl2N2O_3-(3,4-Dichlorophenyl)-1,1-dimethylurea |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
601 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
602 PRECURSOR_MZ=231.01 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
603 PARENT_MASS=232.01727645199074 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
604 INCHIKEY=XMTQQYYKAHVGBJ-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
605 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
606 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
607 FILE_NAME=Pesticide_Mix3_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
608 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
609 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
610 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
611 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
612 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
613 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
614 SPECTRUM_ID=CCMSLIB00001058257 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
615 70.378105 0.0009777963525651019 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
616 72.368965 0.0008036928864028323 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
617 81.953293 0.0009034495096917296 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
618 84.756477 0.0009146356598161998 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
619 84.798126 0.0008250909096842243 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
620 89.331841 0.0008659154427933637 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
621 92.050453 0.00179813849489875 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
622 92.995689 0.0011018439898430369 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
623 94.78141 0.0009847110959881656 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
624 103.478104 0.0008731779769108421 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
625 106.360573 0.0008248805112122484 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
626 107.891548 0.0008274365036290865 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
627 109.048279 0.0009345484395142588 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
628 116.995857 0.008728822610174556 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
629 117.45636 0.0008866019512060541 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
630 118.211311 0.0007983609441958866 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
631 121.980423 0.005037809868878822 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
632 128.616989 0.000873757458973366 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
633 130.551926 0.000801073014704279 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
634 131.509399 0.0009494248476551961 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
635 133.331985 0.0011309856742560086 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
636 134.040512 0.0009086793316719519 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
637 137.719376 0.0009963671470097136 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
638 140.961121 0.0010464980089083312 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
639 140.996048 0.0010267994664316347 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
640 149.975494 0.11778410972830762 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
641 152.896805 0.0015271884165885593 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
642 156.955521 0.0015751772747222951 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
643 159.972839 0.21123832819200986 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
644 160.024185 0.0008758684643919653 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
645 160.038101 0.0019787398198606036 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
646 166.011246 0.0014412890929827275 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
647 171.707901 0.0010470507656806906 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
648 180.948486 0.0009773504245689454 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
649 182.9879 0.007335794987050154 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
650 184.876678 0.0010883986502672367 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
651 184.950607 0.0037347914655760745 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
652 185.885208 0.0010610406772455757 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
653 185.95195 0.6040078961354266 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
654 186.017426 0.011462381628350619 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
655 186.021103 0.0010575584996185725 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
656 187.967514 0.003909707625242536 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
657 190.993103 0.004759942801447511 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
658 195.474304 0.0013065232509104792 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
659 210.98262 0.004662961259335258 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
660 210.999344 0.0043252707530163775 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
661 230.918045 0.0011886701513057606 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
662 231.009613 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
663 231.075424 0.024347598015301303 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
664 231.104553 0.002027993672886637 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
665 231.764114 0.0009047779507456414 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
666 238.72438 0.0009214773981763567 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
667 239.654236 0.0009206334161947462 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
668 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
669 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
670 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
671 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
672 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
673 SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl)F |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
674 INCHI=InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
675 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
676 SCANS=1772 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
677 COMPOUND_NAME=Pesticide3_Diflubenzuron_C14H9ClF2N2O2_N-[(4-Chlorophenyl)carbamoyl]-2,6-difluorobenzamide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
678 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
679 PRECURSOR_MZ=309.025 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
680 PARENT_MASS=310.03227645199075 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
681 INCHIKEY=QQQYTWIFVNKMRW-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
682 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
683 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
684 FILE_NAME=Pesticide_Mix3_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
685 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
686 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
687 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
688 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
689 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
690 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
691 SPECTRUM_ID=CCMSLIB00001058264 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
692 70.499237 0.008149045434324185 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
693 75.340157 0.0083304299259735 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
694 78.74511 0.008335418890555986 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
695 81.121902 0.008925899177740813 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
696 82.531464 0.00845472898676818 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
697 83.066193 0.008349891323444998 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
698 93.014458 0.2724165533735726 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
699 104.146309 0.008580592286372946 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
700 112.22921 0.009548206654297316 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
701 113.021111 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
702 113.023102 0.021457470048810906 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
703 126.011887 0.4249035547026809 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
704 131.103745 0.009948291258523773 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
705 137.098724 0.009929076733169095 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
706 142.201431 0.009452559791321494 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
707 143.305588 0.008829440857341195 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
708 151.006912 0.9291395089159978 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
709 156.026749 0.5430972333647833 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
710 160.75975 0.009316979030755788 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
711 188.774979 0.009011535911063783 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
712 196.305222 0.010066344095864323 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
713 210.064194 0.010046224372259476 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
714 211.907166 0.009362397784105235 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
715 221.498367 0.009269865088968548 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
716 223.56076 0.009117728866506372 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
717 246.012863 0.04253933662488584 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
718 251.127548 0.008784995996371812 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
719 265.281525 0.008997681731205796 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
720 267.611328 0.009232266815975713 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
721 274.779297 0.011730841368998851 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
722 288.99176 0.011144335365754805 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
723 289.018494 0.724673097177493 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
724 309.025085 0.08406019749131857 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
725 309.150269 0.009790089852697147 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
726 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
727 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
728 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
729 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
730 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
731 SMILES=CCCCN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
732 INCHI=InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
733 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
734 SCANS=1860 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
735 COMPOUND_NAME=Pesticide3_Neburon_C12H16Cl2N2O_Urea, N-butyl-N'-(3,4-dichlorophenyl)-N-methyl- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
736 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
737 PRECURSOR_MZ=273.057 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
738 PARENT_MASS=274.0642764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
739 INCHIKEY=CCGPUGMWYLICGL-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
740 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
741 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
742 FILE_NAME=Pesticide_Mix3_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
743 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
744 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
745 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
746 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
747 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
748 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
749 SPECTRUM_ID=CCMSLIB00001058267 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
750 78.565781 0.0008102238523378573 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
751 80.555191 0.0008737290656323972 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
752 85.259598 0.0008824364563672268 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
753 85.964752 0.0009584549381167878 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
754 93.619781 0.0008220457506044871 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
755 96.819359 0.0008702898710166086 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
756 103.186424 0.0008200265104799202 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
757 104.954704 0.0033833901512324064 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
758 112.697258 0.0008756683600988023 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
759 118.455429 0.0023733134513941575 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
760 121.980431 0.0016191965311877013 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
761 123.995911 0.004958235619831883 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
762 143.397552 0.0009769809883296257 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
763 149.975479 0.07712628293602874 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
764 149.978531 0.0015072546291166407 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
765 152.465088 0.0008994222045044839 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
766 153.226852 0.0009166064679719967 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
767 159.920059 0.00116084753077681 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
768 159.972839 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
769 160.002106 0.0009471382790725853 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
770 160.027054 0.003693248855673012 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
771 166.598648 0.0009111579036581236 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
772 185.95195 0.3521106901055604 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
773 187.967514 0.001530654910305519 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
774 216.994354 0.023214040202036625 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
775 227.856873 0.001380886955604614 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
776 231.525848 0.0009956670525297113 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
777 243.581482 0.0009498267573912528 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
778 273.057068 0.8647546157760208 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
779 273.177979 0.0014127143886276394 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
780 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
781 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
782 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
783 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
784 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
785 SMILES=C1=CC=C(C(=C1)C(=O)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
786 INCHI=InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
787 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
788 SCANS=1944 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
789 COMPOUND_NAME=Pesticide3_Triflumuron_C15H10ClF3N2O3_Benzamide, 2-chloro-N-[[[4-(trifluoromethoxy)phenyl]amino]carbonyl]- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
790 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
791 PRECURSOR_MZ=357.026 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
792 PARENT_MASS=358.0332764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
793 INCHIKEY=XAIPTRIXGHTTNT-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
794 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
795 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
796 FILE_NAME=Pesticide_Mix3_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
797 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
798 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
799 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
800 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
801 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
802 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
803 SPECTRUM_ID=CCMSLIB00001058269 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
804 72.815125 0.0009963443851367714 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
805 73.359489 0.0010297160227726223 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
806 76.595413 0.0011059602886093903 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
807 79.027885 0.001046771378616181 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
808 81.838531 0.0010298944068522376 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
809 84.990295 0.32930598278124423 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
810 90.248634 0.0009897908204374835 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
811 93.969177 0.0011187183728347072 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
812 97.547714 0.0010778067446429505 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
813 106.029968 0.0017009150245266933 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
814 107.03775 0.006559666947932912 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
815 107.199173 0.0009650803237362221 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
816 108.57618 0.001044248847577001 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
817 110.041199 0.028397936584418276 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
818 116.264999 0.0009840694592696227 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
819 119.208633 0.000930865013263777 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
820 121.417252 0.0009583414934994926 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
821 135.039307 0.0011216285620978949 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
822 141.214264 0.001068686760252092 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
823 147.499725 0.0010677127975932984 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
824 148.209137 0.0010493809224755115 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
825 152.356674 0.0010813303819299134 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
826 153.954041 0.001283767871805229 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
827 153.956757 0.0014758348544077228 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
828 154.006607 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
829 154.058273 0.0018640429774405783 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
830 158.906799 0.001008396962011362 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
831 161.916306 0.0009609968375359762 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
832 163.944672 0.0011583437709809495 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
833 176.032806 0.31430040769642786 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
834 179.881943 0.0011345912563597111 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
835 186.695587 0.0009525212679639991 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
836 190.733627 0.0010833076683430156 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
837 201.028641 0.004263231374593319 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
838 214.737564 0.0011764734828201965 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
839 251.343781 0.001180523096651324 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
840 269.077972 0.0013140868729830397 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
841 269.81424 0.0009419844577236632 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
842 284.895416 0.0011706327657455139 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
843 300.026276 0.001189155870383056 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
844 314.020233 0.01946072128420264 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
845 321.049011 0.0016028411665734812 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
846 324.972351 0.0009978161865448983 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
847 344.995422 0.0011416058056046496 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
848 345.826599 0.0010635734183588902 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
849 356.997284 0.0016461119280977306 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
850 357.026062 0.017646912694586746 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
851 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
852 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
853 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
854 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
855 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
856 SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
857 INCHI=InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
858 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
859 SCANS=2104 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
860 COMPOUND_NAME=Pesticide3_Hexaflumuron_C16H8Cl2F6N2O3_ |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
861 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
862 PRECURSOR_MZ=458.975 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
863 PARENT_MASS=459.9822764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
864 INCHIKEY=RGNPBRKPHBKNKX-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
865 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
866 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
867 FILE_NAME=Pesticide_Mix3_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
868 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
869 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
870 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
871 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
872 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
873 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
874 SPECTRUM_ID=CCMSLIB00001058272 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
875 72.532021 0.001181999228562866 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
876 75.040512 0.0010776579668371543 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
877 77.03508 0.0011399312890525545 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
878 77.657074 0.0012401118501794164 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
879 85.534691 0.0010911550929271778 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
880 93.014267 0.011679610422589748 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
881 94.994682 0.0028677510353236654 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
882 96.99041 0.04161715513577559 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
883 109.601524 0.0011758276615409912 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
884 109.956924 0.001322103479489784 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
885 110.041183 0.007955381990258078 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
886 113.020851 0.0582530346951116 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
887 114.214249 0.0013433681585924902 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
888 116.996803 0.031748625577168905 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
889 124.254982 0.0012648834251410932 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
890 128.928162 0.0011781218864870204 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
891 136.020233 0.008917614851805833 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
892 140.159714 0.001346489473214854 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
893 142.121429 0.001279237344635147 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
894 156.026749 0.04138485065878809 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
895 157.025497 0.0012106066252426696 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
896 158.00386 0.0013311458627829817 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
897 160.449387 0.0014546998215284996 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
898 169.171036 0.0012291728828078589 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
899 173.951813 0.007856743106876035 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
900 174.896851 0.0015981781515875628 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
901 174.90123 0.0011050092296469225 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
902 174.905624 0.0013256132891234988 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
903 174.959946 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
904 175.020874 0.0022814722424354737 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
905 175.653473 0.0013586776138690274 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
906 185.111771 0.0011800493073310066 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
907 185.95195 0.08273355056178658 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
908 198.857819 0.0015260195738497728 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
909 199.954956 0.03249512651138027 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
910 201.94693 0.01563558907902606 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
911 210.013641 0.0014272859948190719 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
912 215.942322 0.002729191052025429 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
913 233.26825 0.0012461575609790058 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
914 235.949112 0.01033469832001082 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
915 240.998016 0.002272985568953948 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
916 255.95517 0.06998102569644828 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
917 258.000305 0.016601245229074062 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
918 261.928314 0.0023116247971123652 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
919 275.961304 0.4954867446745311 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
920 284.987823 0.02301475526844819 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
921 293.977539 0.011862282071910406 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
922 294.960907 0.014147561241731997 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
923 300.947723 0.0019410717803688311 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
924 300.95636 0.06467428744006196 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
925 301.990356 0.07822013465837965 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
926 302.998444 0.0028031022280178538 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
927 307.334351 0.001359451690199864 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
928 320.964447 0.0019280426289463633 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
929 338.974365 0.00439401422790978 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
930 357.556183 0.0014019954551678 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
931 359.001892 0.0028823578003002205 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
932 371.561371 0.0013861264052123558 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
933 381.540833 0.0012096548124648594 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
934 386.84433 0.001331064197857878 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
935 394.558929 0.0015580705741488 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
936 394.979279 0.0015714880587200575 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
937 395.962677 0.012654871464301722 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
938 402.991821 0.06493225330753256 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
939 413.396942 0.0013036212339811594 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
940 415.968109 0.0060941179306754165 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
941 422.999207 0.018567573879526515 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
942 427.456482 0.0014274007626685426 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
943 438.875671 0.0014493835910647224 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
944 438.969452 0.3136369746801536 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
945 458.975616 0.0020763465527169705 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
946 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
947 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
948 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
949 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
950 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
951 SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
952 INCHI=InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
953 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
954 SCANS=2160 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
955 COMPOUND_NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
956 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
957 PRECURSOR_MZ=491.005 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
958 PARENT_MASS=492.0122764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
959 INCHIKEY=NJPPVKZQTLUDBO-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
960 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
961 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
962 FILE_NAME=Pesticide_Mix3_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
963 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
964 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
965 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
966 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
967 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
968 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
969 SPECTRUM_ID=CCMSLIB00001058277 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
970 71.15081 0.0013116828123915123 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
971 71.425568 0.0015112288663764093 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
972 73.421066 0.0013472899411307816 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
973 74.285843 0.0014322302505760554 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
974 79.407082 0.001574779186828996 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
975 84.926048 0.0014891762884526904 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
976 84.969307 0.0024118255258560755 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
977 84.990303 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
978 85.010551 0.0018988791319312975 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
979 86.466293 0.0014026217715200368 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
980 87.558342 0.0013703336450683258 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
981 88.444153 0.0015221977018879068 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
982 90.432709 0.001437296448128155 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
983 91.492584 0.0012915889810228007 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
984 92.137222 0.001376521967503895 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
985 92.294716 0.0013983229441830195 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
986 93.014435 0.03313260687230314 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
987 94.30793 0.001444895563469794 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
988 100.39444 0.0013184321069144253 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
989 103.555786 0.0017370273303517617 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
990 105.281837 0.0015772548775170319 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
991 105.837868 0.0016637597613755343 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
992 109.412933 0.0014337012541300565 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
993 110.041183 0.0022754439375999246 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
994 113.021103 0.15139508892408843 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
995 113.023094 0.002900364163004506 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
996 116.271843 0.0013546736179064628 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
997 119.605927 0.0013833546169149714 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
998 125.898232 0.0015718375413237104 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
999 127.103371 0.0014085103967724226 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1000 134.028748 0.001759933254766981 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1001 135.191635 0.0015587736263308989 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1002 136.020599 0.0032110615304145286 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1003 137.009674 0.0015623441393235085 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1004 140.468719 0.0015172445124982527 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1005 140.998825 0.09210614719989335 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1006 143.580566 0.001498963421098676 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1007 156.002716 0.0022402288113861344 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1008 156.026733 0.11945645492324969 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1009 156.030441 0.001485339890074996 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1010 157.31427 0.0014271023957800057 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1011 157.466446 0.001958058119165962 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1012 162.982712 0.08067337743973056 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1013 164.015381 0.001360474458313391 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1014 165.348785 0.0016740778512318653 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1015 165.994003 0.06739293675840662 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1016 167.986053 0.054686723227651404 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1017 182.98912 0.002374185336482159 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1018 201.073257 0.001607021025355701 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1019 213.794495 0.0013915787122832906 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1020 216.046967 0.003009022970196937 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1021 216.253448 0.0019538185983775094 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1022 216.757324 0.0017232398020350106 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1023 217.37236 0.0016203290379201455 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1024 234.190186 0.0016318104781469203 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1025 236.971664 0.0018925165056920491 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1026 251.026581 0.011642574959058166 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1027 260.015839 0.007516343608491461 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1028 260.999695 0.011204429066341044 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1029 262.007751 0.005797446571393393 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1030 269.03714 0.009306709126071223 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1031 278.592285 0.0018195022556196081 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1032 287.00293 0.003079054349462271 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1033 294.131714 0.0016348446998725224 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1034 305.014526 0.4026411532775222 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1035 307.596436 0.0017894178770236006 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1036 307.983154 0.002881054246147209 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1037 307.992126 0.10929517326102513 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1038 332.987549 0.12086880931242715 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1039 364.995331 0.0016976182482542437 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1040 372.703644 0.001986835581855431 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1041 385.001587 0.0031341939758801917 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1042 392.62793 0.0014935537694722508 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1043 426.669586 0.0016131616132702457 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1044 427.993896 0.018079100131365655 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1045 431.086182 0.0018209319433322442 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1046 435.022552 0.0029579498266510272 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1047 439.342621 0.00205426524401703 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1048 445.900879 0.0018809231422961309 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1049 448.000427 0.006155371914596586 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1050 450.992493 0.007192083101599624 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1051 455.030304 0.0028249718610875297 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1052 459.809204 0.0017800096377399925 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1053 470.998352 0.3051677897705128 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1054 490.729553 0.0016702169527426168 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1055 491.005493 0.0016787981534747095 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1056 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1057 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1058 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1059 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1060 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1061 SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1062 INCHI=InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1063 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1064 SCANS=2230 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1065 COMPOUND_NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1066 ADDUCT=M-H2O-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1067 PRECURSOR_MZ=472.994 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1068 PARENT_MASS=474.0012764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1069 INCHIKEY=NJPPVKZQTLUDBO-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1070 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1071 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1072 FILE_NAME=Pesticide_Mix3_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1073 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1074 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1075 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1076 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1077 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1078 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1079 SPECTRUM_ID=CCMSLIB00001058278 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1080 72.755051 0.0037289549400202483 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1081 74.105957 0.0042943985482595 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1082 76.894508 0.003658742836908267 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1083 78.958633 0.006854584236330995 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1084 81.104927 0.004780008594084816 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1085 87.696266 0.00391752612670585 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1086 89.9123 0.0037202214675000306 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1087 90.147484 0.004060701307752626 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1088 91.245514 0.004466261743906824 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1089 91.595818 0.004525304776684651 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1090 92.995499 0.00759569711605376 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1091 96.66481 0.00438099093750868 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1092 97.528084 0.00466691386116998 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1093 98.334488 0.003940297484900198 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1094 99.526596 0.004316522218934215 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1095 102.114639 0.0045565581663471275 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1096 102.948738 0.008466892639853065 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1097 110.007812 0.004539339192378888 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1098 115.01326 0.004332306791541523 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1099 116.049194 0.004492536128820684 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1100 118.607841 0.004323287190788397 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1101 120.962013 0.006345683761173692 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1102 125.808174 0.00453305439003322 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1103 132.979675 0.018273539784534998 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1104 132.991318 0.0060982978916234295 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1105 133.808258 0.005950831064681425 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1106 137.483627 0.005611481037263825 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1107 138.364761 0.004344319559095873 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1108 138.928421 0.021196161465522688 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1109 139.555328 0.0048537868649322505 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1110 140.92305 0.004499598004772605 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1111 142.900055 0.005341760105863776 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1112 142.992859 0.005517020424444284 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1113 143.097946 0.004115620957114755 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1114 146.938919 0.027203712026591376 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1115 146.988068 0.15185191446206603 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1116 153.304718 0.004137905962927323 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1117 166.664993 0.004803863544981985 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1118 182.411148 0.004672607946756801 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1119 184.975708 0.00467143116932122 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1120 190.92868 0.005552558141498942 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1121 205.16011 0.15803748633531634 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1122 209.831192 0.005033845976432905 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1123 211.032089 0.010957613658481495 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1124 215.436066 0.005025335453275328 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1125 216.989853 0.004924824949439811 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1126 239.026474 0.022634838409498374 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1127 256.900665 0.005383442841855909 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1128 266.98645 0.005350448910279191 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1129 267.021759 0.053719127156975674 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1130 268.886536 0.028047951598335327 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1131 275.003021 0.0202474435751897 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1132 275.349243 0.004776463599535762 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1133 275.361176 0.0044085845835415746 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1134 276.990448 0.0166193060366448 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1135 278.91568 0.010445341851805193 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1136 284.987732 0.08192425369010742 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1137 302.998474 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1138 304.985565 0.0058739055851617416 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1139 304.994415 0.021151003046252597 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1140 305.782837 0.0050220253574378565 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1141 308.99823 0.006041313465425875 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1142 324.991852 0.010626803415615548 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1143 326.987732 0.005411332218502433 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1144 328.983673 0.02572038495861841 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1145 340.368378 0.004799453680026336 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1146 341.073822 0.00941104663597749 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1147 348.989777 0.009022235754911631 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1148 352.98465 0.010009528831280153 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1149 364.983795 0.018873914998977448 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1150 372.992188 0.006782455997704088 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1151 392.978729 0.02166768471788455 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1152 392.999054 0.006196586523170191 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1153 412.984711 0.007181462096092653 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1154 432.992157 0.00781156735378841 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1155 452.988403 0.2195386040623754 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1156 453.013824 0.005988843268561037 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1157 457.252258 0.036800926591653134 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1158 472.995178 0.06765740548101758 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1159 473.021423 0.009728178268578355 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1160 473.282623 0.7961446453213331 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1161 473.302094 0.007189753518410743 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1162 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1163 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1164 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1165 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1166 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1167 SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1168 INCHI=InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1169 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1170 SCANS=2161 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1171 COMPOUND_NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1172 ADDUCT=M+Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1173 PRECURSOR_MZ=526.981 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1174 PARENT_MASS=527.9882764519907 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1175 INCHIKEY=NJPPVKZQTLUDBO-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1176 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1177 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1178 FILE_NAME=Pesticide_Mix3_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1179 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1180 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1181 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1182 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1183 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1184 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1185 SPECTRUM_ID=CCMSLIB00001058282 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1186 70.138474 0.0041717163840840855 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1187 74.389961 0.004403323776786005 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1188 78.248703 0.00408599452042928 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1189 84.990524 0.640179813933258 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1190 85.253822 0.003842212583871835 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1191 89.776794 0.004739123777339542 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1192 90.227097 0.005034241898663567 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1193 91.597893 0.004309506203729123 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1194 93.01442 0.02940179675308183 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1195 98.016388 0.005016846942567149 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1196 108.990799 0.004857585797908712 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1197 110.041199 0.0058725117636303234 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1198 112.985786 0.004766143430944056 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1199 113.021149 0.15973919157225314 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1200 114.782829 0.00472171553028142 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1201 117.168327 0.004557468107605644 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1202 118.873245 0.004892063527314274 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1203 122.439217 0.005129389680249101 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1204 122.449501 0.004446418315326833 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1205 125.588615 0.004754992531959532 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1206 127.895409 0.005455466981086849 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1207 134.028763 0.005039518651279653 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1208 136.020615 0.008809007014633677 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1209 140.998856 0.031745755817279044 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1210 154.459 0.004740379102365242 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1211 156.027206 0.14196635358417187 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1212 156.454559 0.004868936875519202 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1213 162.982742 0.1158570323954277 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1214 165.99411 0.04791907759522872 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1215 167.98616 0.05232642000150791 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1216 186.856613 0.006237355244797293 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1217 186.929916 0.023045719104129146 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1218 202.483612 0.005170251096403918 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1219 247.000397 0.007357224488217892 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1220 251.026611 0.006735211551501441 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1221 254.917374 0.029344475495740988 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1222 260.015869 0.010401115216555927 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1223 260.999969 0.019589401726533687 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1224 262.007782 0.0075746646446205315 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1225 262.152649 0.0050411067778580645 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1226 266.987457 0.006774641270766023 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1227 269.03717 0.011065340775152465 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1228 277.87146 0.004726839706326787 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1229 287.443909 0.005989358353238151 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1230 290.987213 0.006625426533560186 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1231 295.689209 0.005681008466021191 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1232 296.996918 0.005767723172542566 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1233 302.987213 0.005549822109899389 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1234 303.005981 0.005832463664884384 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1235 305.014557 0.6106901790834992 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1236 307.992096 0.07827418674118258 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1237 314.987 0.009520197006343354 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1238 322.83252 0.0051216831357101525 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1239 322.905426 0.010831576898112044 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1240 332.987488 0.13545903280689506 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1241 336.991516 0.006028725768969572 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1242 339.006989 0.007858803697650423 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1243 350.988037 0.008009637363439103 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1244 354.603729 0.004699067284302001 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1245 356.998932 0.005415036024664094 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1246 358.993866 0.005307616763503207 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1247 367.001129 0.006530637458861694 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1248 372.987061 0.00538912471570896 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1249 386.98877 0.019399496004814824 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1250 406.994476 0.00927550797025036 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1251 420.773346 0.006070722123164787 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1252 426.981201 0.005220622430743544 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1253 435.022583 0.006038074005300147 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1254 446.988037 0.010317698560692885 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1255 447.008209 0.010380015201334586 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1256 450.992523 0.019724284747488805 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1257 455.028015 0.005033075814590392 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1258 466.976105 0.00847332461443585 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1259 467.014404 0.008614971725748186 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1260 471.00058 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1261 475.101898 0.005176276076266131 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1262 486.982361 0.019017384605751392 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1263 487.018036 0.006518504909399402 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1264 491.005676 0.11040526941844553 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1265 502.162476 0.005505552049441142 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1266 554.8797 0.005438372304396991 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1267 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1268 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1269 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1270 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1271 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1272 SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1273 INCHI=InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1274 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1275 SCANS=2062 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1276 COMPOUND_NAME=Pesticide3_Teflubenzuron_C14H6Cl2F4N2O2_N-[(3,5-Dichloro-2,4-difluorophenyl)carbamoyl]-2,6-difluorobenzamide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1277 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1278 PRECURSOR_MZ=378.967 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1279 PARENT_MASS=379.97427645199076 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1280 INCHIKEY=CJDWRQLODFKPEL-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1281 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1282 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1283 FILE_NAME=Pesticide_Mix3_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1284 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1285 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1286 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1287 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1288 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1289 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1290 SPECTRUM_ID=CCMSLIB00001058285 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1291 70.498665 0.0005090170111582199 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1292 73.007629 0.0006590954769027496 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1293 73.983109 0.0005784435378198026 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1294 77.169456 0.0005629790148744028 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1295 77.593979 0.0005764469851908568 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1296 86.825081 0.0006713779966435586 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1297 88.434479 0.0006165974762243026 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1298 93.014229 0.015286818797265206 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1299 102.833138 0.0005813266187029551 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1300 103.805115 0.000588822319657707 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1301 104.114792 0.0006156052902954878 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1302 106.080719 0.0006293011265961604 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1303 113.020836 0.05929343197177241 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1304 113.022507 0.0007493195970570984 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1305 127.510056 0.0025739934960925122 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1306 132.034164 0.0006143007653181818 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1307 139.963959 0.0006442539992984139 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1308 140.341675 0.0006348743765875962 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1309 146.950302 0.0005444471498764903 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1310 146.961319 0.005162738479485204 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1311 150.896942 0.0006401362141809876 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1312 156.026733 0.04329203530744286 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1313 174.956116 0.013744203011469332 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1314 194.589447 0.0006327158504860532 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1315 195.879333 0.0019756925160141414 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1316 195.883224 0.0007401297081042053 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1317 195.954086 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1318 196.026337 0.0023291587028086854 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1319 218.954071 0.0008021767396818168 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1320 219.360291 0.000621899431852642 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1321 220.94902 0.1066329986081262 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1322 221.933517 0.01693723413135966 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1323 235.545593 0.0006761161351879237 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1324 242.943573 0.0012061897207421555 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1325 258.987915 0.00720146571117665 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1326 262.157654 0.0006285413525896816 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1327 262.958679 0.004317168251863808 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1328 265.524475 0.0006414233502716093 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1329 267.954254 0.0067935168228363116 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1330 278.99408 0.004080682631170254 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1331 279.979065 0.0010619125475900355 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1332 280.969299 0.003447998115967429 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1333 286.400848 0.0007106482709861425 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1334 290.954193 0.0024199557319232435 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1335 290.987152 0.0009998491421749514 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1336 294.9646 0.10601839896459557 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1337 302.978394 0.000982631600136051 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1338 315.955353 0.07072108513008944 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1339 318.949158 0.014783480252502304 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1340 320.988678 0.009585921836872102 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1341 322.985504 0.005958796600136503 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1342 335.962555 0.0028902255941901946 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1343 338.955078 0.3148390930069798 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1344 358.961243 0.005419641034489709 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1345 378.968323 0.003218676746777219 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1346 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1347 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1348 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1349 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1350 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1351 SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1352 INCHI=InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1353 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1354 SCANS=2268 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1355 COMPOUND_NAME=Pesticide3_Lufenuron_C17H8Cl2F8N2O3_N-[[[2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino]carbonyl]-2,6-difluorobenzamide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1356 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1357 PRECURSOR_MZ=508.971 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1358 PARENT_MASS=509.9782764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1359 INCHIKEY=PWPJGUXAGUPAHP-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1360 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1361 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1362 FILE_NAME=Pesticide_Mix3_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1363 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1364 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1365 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1366 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1367 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1368 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1369 SPECTRUM_ID=CCMSLIB00001058289 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1370 70.523933 0.0007468042795271957 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1371 73.528587 0.0007121457715590068 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1372 75.132614 0.0006688923606546027 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1373 81.255981 0.000740881726262574 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1374 83.094193 0.0010785550181966186 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1375 85.798286 0.0008395082823636861 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1376 85.799797 0.0008344479426876447 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1377 87.95192 0.0007479026200298474 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1378 92.65213 0.0008660410680967539 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1379 93.014374 0.009814160279725806 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1380 108.926857 0.0030091122194454856 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1381 113.020821 0.033380979332291796 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1382 117.129219 0.0009038668875739893 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1383 121.875069 0.0009657745868521388 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1384 122.424095 0.0007587131556062649 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1385 125.094437 0.0007766658070710857 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1386 126.751373 0.0009143682214623591 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1387 129.21817 0.0008622865977917892 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1388 130.992722 0.0205451898830612 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1389 142.698105 0.0007514543421873427 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1390 145.891113 0.0010844820958770182 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1391 146.987488 0.053255038599629635 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1392 153.04126 0.0008909555388318078 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1393 156.026733 0.015154558545364967 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1394 165.266113 0.0008039530722878507 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1395 165.970261 0.016891189754296695 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1396 170.092575 0.000918555591299191 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1397 173.952332 0.0036510464071468937 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1398 174.898483 0.0018999419625248964 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1399 174.95993 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1400 174.96431 0.0012030900661812837 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1401 175.023056 0.0014969544596751183 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1402 175.967987 0.0016056601211522754 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1403 185.95253 0.003755432976458387 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1404 195.973618 0.0007862756462526994 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1405 199.955536 0.036064974564421065 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1406 201.870728 0.0008477507875352464 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1407 201.94693 0.29388174977761244 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1408 203.983917 0.002993350614817726 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1409 208.1689 0.0007844447657097941 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1410 217.094452 0.0007030852733094349 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1411 217.124039 0.0008253827492104542 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1412 219.953949 0.0035788164754401598 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1413 222.68425 0.0010435208070501058 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1414 228.304306 0.0008944337594479752 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1415 229.962418 0.0009230141742357699 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1416 231.9617 0.0008268250360505646 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1417 231.997513 0.005806832903011043 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1418 236.237198 0.0008083132263436966 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1419 238.747986 0.0008933587242715758 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1420 243.965958 0.0007571797813853208 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1421 249.969818 0.0019493343337568952 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1422 258.000366 0.02071760390412578 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1423 265.939362 0.011741841614764577 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1424 267.021545 0.003828657270849884 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1425 269.975067 0.0010510072107248157 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1426 272.113617 0.0010106344466640465 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1427 275.004059 0.004314285976435309 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1428 278.990753 0.0009017809283946974 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1429 285.946167 0.029607856466128554 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1430 287.950714 0.0009631094080434368 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1431 294.96109 0.008801208612833022 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1432 301.990356 0.00538422261555762 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1433 302.998413 0.06378471658871446 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1434 305.952728 0.024819642277696344 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1435 325.95816 0.5682520056841704 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1436 331.932312 0.001804237798142714 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1437 338.974396 0.2448714050838639 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1438 341.911774 0.0008518078863319757 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1439 350.953674 0.04340006027804741 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1440 351.937958 0.0033996181144645633 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1441 397.513672 0.0009902591459512874 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1442 397.524963 0.0008246571239027481 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1443 403.69101 0.0008676873837360553 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1444 408.999451 0.004093780929006613 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1445 432.981384 0.001522493224259687 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1446 445.958893 0.0038378838092229303 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1447 452.988678 0.030269850691744246 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1448 456.893433 0.0009801719306843104 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1449 462.733948 0.0009905868725068813 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1450 468.958923 0.0013845668050877801 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1451 488.965851 0.004464230542398401 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1452 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1453 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1454 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1455 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1456 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1457 SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1458 INCHI=InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1459 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1460 SCANS=583 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1461 COMPOUND_NAME=Pesticide3_Hexaflumuron_C16H8Cl2F6N2O3_ |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1462 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1463 PRECURSOR_MZ=458.975 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1464 PARENT_MASS=459.9822764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1465 INCHIKEY=RGNPBRKPHBKNKX-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1466 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1467 INSTRUMENT_TYPE=LC-ESI-Maxis HD qTOF |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1468 FILE_NAME=Pesticide_mix3_BA3_01_8704.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1469 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1470 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1471 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1472 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1473 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1474 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1475 SPECTRUM_ID=CCMSLIB00001058291 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1476 96.990273 0.03927967125936669 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1477 113.019699 0.032753202803964224 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1478 156.021851 0.03662073966642494 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1479 164.267685 0.013898960599468213 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1480 166.010162 0.011481750060430264 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1481 174.960129 0.573120618805898 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1482 185.950363 0.019700265893159295 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1483 186.810516 0.006889050036258158 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1484 197.455139 0.016074450084602367 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1485 199.953278 0.026951897510273146 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1486 203.935562 0.023205221174764323 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1487 213.449371 0.013415518491660623 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1488 235.019699 0.02090887116267827 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1489 255.956039 0.08399806623156877 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1490 257.991821 0.02284263959390863 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1491 261.929169 0.02574329224075417 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1492 275.963074 0.8943678994440416 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1493 284.986603 0.03009427121102248 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1494 291.005737 0.027314479091128836 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1495 293.973022 0.03287406333091612 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1496 294.958649 0.02090887116267827 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1497 295.274719 0.051124002900652644 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1498 300.955811 0.17428087986463622 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1499 301.953064 0.046893884457336235 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1500 301.99057 0.0777133188300701 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1501 320.962463 0.01559100797679478 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1502 327.003296 0.021271452743533963 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1503 337.966064 0.0146241237611796 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1504 338.953949 0.025138989605994682 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1505 395.951874 0.05583756345177665 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1506 402.993042 0.12883732173072274 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1507 414.937866 0.010756586898718879 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1508 422.993927 0.0725163161711385 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1509 438.967743 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1510 439.965973 0.008943678994440415 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1511 442.233429 0.014382402707275803 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1512 458.971405 0.014261542180323905 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1513 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1514 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1515 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1516 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1517 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1518 SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=C(C=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)F)F |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1519 INCHI=InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1520 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1521 SCANS=2284 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1522 COMPOUND_NAME=Pesticide3_Flufenoxuron_C21H11ClF6N2O3_N-({4-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}carbamoyl)-2,6-difluorobenzamide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1523 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1524 PRECURSOR_MZ=487.029 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1525 PARENT_MASS=488.0362764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1526 INCHIKEY=RYLHNOVXKPXDIP-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1527 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1528 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1529 FILE_NAME=Pesticide_Mix3_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1530 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1531 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1532 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1533 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1534 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1535 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1536 SPECTRUM_ID=CCMSLIB00001058293 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1537 70.758507 0.005001879410153513 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1538 71.311623 0.0055326876676523975 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1539 76.018776 0.06579225840192902 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1540 82.707054 0.005302467523739165 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1541 85.694748 0.0044274083550221 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1542 88.390137 0.005298936881762649 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1543 91.927444 0.007137698165345744 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1544 93.014389 0.10399395888927515 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1545 95.013611 0.058636746116793294 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1546 103.17849 0.005218274200610075 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1547 104.014107 0.33530641876533046 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1548 111.819832 0.005513315220850492 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1549 113.02108 0.41171984301501713 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1550 113.023102 0.0108339706304545 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1551 119.372086 0.00580202764224277 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1552 122.024864 0.007218163222909337 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1553 124.020393 0.08397939089722659 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1554 131.941055 0.005380804042024368 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1555 137.359085 0.0065451747466261055 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1556 147.720459 0.005623914156373688 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1557 150.023804 0.13638191617302664 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1558 156.027161 0.4940515237327656 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1559 156.030457 0.006356683358793951 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1560 156.306168 0.005694150505498003 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1561 163.707993 0.005971030198502838 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1562 165.774155 0.007137337289852417 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1563 178.988159 0.29041177013435987 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1564 185.008514 0.005756380421329489 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1565 194.983231 0.32534340839941445 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1566 219.599365 0.0065911656603898465 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1567 220.038345 0.00789899683224517 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1568 222.9785 0.020850136691475396 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1569 238.048416 0.04507082143643079 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1570 243.622101 0.006563995336402605 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1571 248.033371 0.04153945106047249 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1572 249.017593 0.034895719446683224 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1573 256.015381 0.03176450832811673 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1574 264.004364 0.006269758083433841 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1575 265.824371 0.005838366701890605 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1576 269.036743 0.061204929130896576 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1577 278.159454 0.005982414567252976 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1578 282.625061 0.006425900742482219 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1579 283.002625 0.07436185232521483 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1580 284.010132 0.13375149386710547 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1581 289.044098 0.08487653024994397 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1582 289.121124 0.00575223816461187 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1583 303.503143 0.008098935861138298 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1584 304.009064 0.006327653978750257 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1585 304.016418 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1586 327.017181 0.0072673235128234434 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1587 329.01178 0.6954064705464189 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1588 330.08728 0.007048057341331558 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1589 356.18454 0.006290619338011928 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1590 367.049469 0.011066107241343765 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1591 411.040894 0.1666072643905984 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1592 447.017273 0.14397844630939016 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1593 467.024139 0.04609878827373809 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1594 481.574249 0.006084896539705517 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1595 487.030762 0.013603930638737072 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1596 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1597 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1598 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1599 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1600 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1601 SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1602 INCHI=InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1603 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1604 SCANS=603 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1605 COMPOUND_NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1606 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1607 PRECURSOR_MZ=491.005 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1608 PARENT_MASS=492.0122764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1609 INCHIKEY=NJPPVKZQTLUDBO-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1610 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1611 INSTRUMENT_TYPE=LC-ESI-Maxis HD qTOF |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1612 FILE_NAME=Pesticide_mix3_BA3_01_8704.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1613 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1614 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1615 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1616 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1617 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1618 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1619 SPECTRUM_ID=CCMSLIB00001058295 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1620 113.025673 0.02896 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1621 113.732895 0.0216 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1622 140.996765 0.0616 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1623 156.023544 0.03184 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1624 162.978363 0.08464 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1625 165.99028 0.05664 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1626 167.983658 0.14208 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1627 195.949631 0.02912 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1628 224.040848 0.02352 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1629 245.604507 0.01424 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1630 254.256958 0.03936 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1631 305.015839 0.67216 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1632 305.11969 0.04 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1633 306.377228 0.02816 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1634 306.84256 0.02256 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1635 307.428467 0.04016 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1636 307.992249 0.48448 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1637 308.384766 0.02224 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1638 308.555634 0.01472 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1639 309.200439 0.02256 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1640 319.005646 0.02112 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1641 332.990784 0.15936 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1642 358.964722 0.032 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1643 361.99762 0.01968 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1644 378.968262 0.02496 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1645 427.995544 0.01968 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1646 431.038269 0.02512 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1647 435.011902 0.04128 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1648 448.007202 0.03664 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1649 450.995361 0.01904 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1650 470.792145 0.03888 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1651 471.001068 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1652 491.008026 0.05184 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1653 499.450134 0.05296 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1654 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1655 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1656 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1657 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1658 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1659 SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1660 INCHI=InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1661 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1662 SCANS=613 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1663 COMPOUND_NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1664 ADDUCT=M+Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1665 PRECURSOR_MZ=526.981 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1666 PARENT_MASS=527.9882764519907 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1667 INCHIKEY=NJPPVKZQTLUDBO-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1668 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1669 INSTRUMENT_TYPE=LC-ESI-Maxis HD qTOF |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1670 FILE_NAME=Pesticide_mix3_BA3_01_8704.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1671 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1672 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1673 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1674 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1675 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1676 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1677 SPECTRUM_ID=CCMSLIB00001058297 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1678 84.990929 0.03145592440631605 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1679 113.018829 0.06403083426582121 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1680 141.008362 0.02648265572547557 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1681 156.024124 0.15852293920179036 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1682 162.978348 0.051100335695635955 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1683 167.990494 0.027477309461643666 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1684 197.476715 0.013427825438269302 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1685 201.999298 0.020763396742509013 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1686 226.484467 0.01330349372124829 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1687 231.191574 0.020266069874424964 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1688 259.168518 0.021509387044635085 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1689 305.013245 0.360686311077956 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1690 307.007812 0.020390401591445978 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1691 307.992523 0.15056570931244562 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1692 332.985657 0.09163247544448588 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1693 334.996643 0.023996021385055327 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1694 343.003113 0.017406440382941687 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1695 351.985352 0.027352977744622652 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1696 353.983521 0.018525425836130798 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1697 406.992065 0.031828919557379085 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1698 427.994904 0.0535869700360562 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1699 450.992828 0.013427825438269302 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1700 455.029694 0.01927141613825687 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1701 458.978271 0.01392515230635335 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1702 471.000824 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1703 491.005646 0.2195698122591073 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1704 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1705 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1706 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1707 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1708 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1709 SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)Cl)F |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1710 INCHI=InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1711 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1712 SCANS=2341 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1713 COMPOUND_NAME=Pesticide3_Chlorfluazuron_C20H9Cl3F5N3O3_Benzamide, N-[[[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]amino]carbonyl]-2,6-difluoro- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1714 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1715 PRECURSOR_MZ=537.956 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1716 PARENT_MASS=538.9632764519907 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1717 INCHIKEY=UISUNVFOGSJSKD-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1718 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1719 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1720 FILE_NAME=Pesticide_Mix3_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1721 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1722 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1723 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1724 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1725 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1726 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1727 SPECTRUM_ID=CCMSLIB00001058298 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1728 75.810188 0.0022512109170478235 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1729 78.770966 0.0023886388106191736 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1730 88.226799 0.002633371185440912 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1731 93.014473 0.03315943706870331 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1732 102.751106 0.0026324330705493207 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1733 104.686234 0.002718085305413616 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1734 110.041191 0.010958441768246771 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1735 113.020851 0.19082958027259314 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1736 113.02253 0.002487167273556384 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1737 120.560463 0.002869102683255776 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1738 136.020569 0.020222965416692582 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1739 155.240372 0.002711514104166237 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1740 156.026779 0.09070864189774099 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1741 158.211777 0.0027400902239612538 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1742 172.330139 0.0025454687750717255 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1743 173.952362 0.030891274325824034 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1744 174.959961 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1745 179.983841 0.030419716042762796 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1746 180.05658 0.002811250548433094 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1747 186.881439 0.0027486682812186496 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1748 187.267944 0.0030755472664218703 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1749 194.287292 0.0026314610239620098 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1750 194.626816 0.0028132099367948354 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1751 195.978882 0.15342353356088284 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1752 199.955582 0.06691190919166755 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1753 199.95961 0.002844551000114588 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1754 201.057053 0.003026779342892045 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1755 211.109894 0.0030483078199614612 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1756 219.540726 0.002788965566655988 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1757 225.886993 0.002699022720716022 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1758 236.346619 0.0028406784618075346 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1759 260.37915 0.003626334790150699 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1760 261.921295 0.002691188334323338 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1761 262.527496 0.002786938317063144 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1762 271.291656 0.002600357830326579 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1763 282.989349 0.006656624680933953 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1764 284.987823 0.016704697414445475 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1765 293.977234 0.01974655059415123 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1766 294.96109 0.01724675638894962 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1767 318.966492 0.048195248707825836 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1768 338.974304 0.03380131318326851 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1769 354.942871 0.6318163475773664 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1770 364.468842 0.0028489430527022354 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1771 366.029388 0.0033446959518972125 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1772 379.937714 0.11509694693050744 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1773 395.536469 0.0027609131810001587 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1774 401.272736 0.003304719166160263 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1775 402.007721 0.07556673182447585 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1776 402.991852 0.002787631706080368 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1777 445.99704 0.08749018959388992 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1778 473.959595 0.005265401302701313 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1779 474.944519 0.02722778131518986 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1780 481.972229 0.02223295239688058 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1781 488.010956 0.00265914860716312 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1782 494.950806 0.005775316822176437 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1783 517.95166 0.3344819876038053 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1784 517.971008 0.006630302603647351 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1785 537.478149 0.0028981932196557917 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1786 545.672913 0.0029839013618855495 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1787 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1788 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1789 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1790 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1791 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1792 SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1793 INCHI=InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1794 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1795 SCANS=623 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1796 COMPOUND_NAME=Pesticide3_Lufenuron_C17H8Cl2F8N2O3_N-[[[2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino]carbonyl]-2,6-difluorobenzamide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1797 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1798 PRECURSOR_MZ=508.971 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1799 PARENT_MASS=509.9782764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1800 INCHIKEY=PWPJGUXAGUPAHP-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1801 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1802 INSTRUMENT_TYPE=LC-ESI-Maxis HD qTOF |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1803 FILE_NAME=Pesticide_mix3_BA3_01_8704.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1804 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1805 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1806 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1807 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1808 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1809 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1810 SPECTRUM_ID=CCMSLIB00001058300 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1811 75.7108 0.009937084729817134 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1812 85.95816 0.009878285411889223 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1813 146.986938 0.11054271770447463 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1814 154.004288 0.011583465631798672 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1815 155.035156 0.005350737931439995 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1816 156.026962 0.01811018992179691 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1817 158.564255 0.007996707238196036 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1818 162.821457 0.01358264244134768 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1819 163.096039 0.011759863585582408 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1820 163.562347 0.012641853354501088 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1821 164.277771 0.006467924972070324 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1822 167.930573 0.01822778855765273 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1823 173.947968 0.009701887458105485 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1824 174.957779 0.47656847180572703 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1825 175.967987 0.010172282001528782 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1826 177.929245 0.006879520197565709 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1827 189.908875 0.005527135885223731 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1828 199.956284 0.01593461515846416 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1829 201.946716 0.43364496971835126 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1830 249.563171 0.028811665784676897 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1831 258.000244 0.008467101781619333 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1832 284.990997 0.034515199623684364 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1833 285.951508 0.029105662374316457 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1834 301.993896 0.022108543540894924 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1835 302.995087 0.025048509437290527 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1836 305.947937 0.038572352560710295 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1837 325.957764 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1838 338.922546 0.012171458811077791 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1839 338.976074 0.370964896807197 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1840 350.717041 0.015229023343329217 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1841 350.947723 0.025342506026930087 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1842 351.939697 0.006703122243781972 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1843 361.991241 0.009995884047745046 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1844 365.006439 0.007761509966484389 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1845 371.390594 0.009055094960898454 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1846 412.992859 0.0075263126947727405 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1847 432.984009 0.008349503145763508 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1848 445.962463 0.027106485564767448 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1849 452.988281 0.11565825836420297 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1850 468.964661 0.016816604927382843 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1851 488.973419 0.025283706709002176 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1852 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1853 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1854 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1855 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1856 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1857 SMILES=CC(=O)NP(=O)(OC)SC |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1858 INCHI=InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1859 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1860 SCANS=42 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1861 COMPOUND_NAME=Pesticide1_Acephate_C4H10NO3PS_O,S-Dimethyl acetylphosphoramidothioate |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1862 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1863 PRECURSOR_MZ=182.005 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1864 PARENT_MASS=183.01227645199074 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1865 INCHIKEY=YASYVMFAVPKPKE-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1866 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1867 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1868 FILE_NAME=Pesticide_Mix1_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1869 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1870 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1871 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1872 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1873 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1874 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1875 SPECTRUM_ID=CCMSLIB00001058303 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1876 75.096458 0.0019078522269360045 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1877 78.958755 0.55146661516221 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1878 81.704353 0.0020351678951327583 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1879 87.040894 0.0019884420390788174 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1880 87.876038 0.002011823148423266 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1881 88.577194 0.0020993781676351096 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1882 91.18782 0.0022733487661952723 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1883 92.919777 0.010244144997166416 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1884 92.993736 0.004141567455673617 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1885 93.920334 0.008959562461029164 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1886 93.997002 0.004883591835220215 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1887 94.916969 0.027962691723181325 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1888 94.918274 0.0027890829026913973 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1889 94.99025 0.09817543652757707 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1890 100.973427 0.0020208841883123 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1891 101.975006 0.05452122850744776 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1892 103.12278 0.0027602576111801186 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1893 103.990677 0.452037571442113 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1894 103.992668 0.005265793313321902 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1895 104.308235 0.0020632202209180813 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1896 123.348885 0.0021400322335742724 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1897 130.799835 0.0021223970698858886 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1898 133.986374 0.002313621942809437 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1899 134.001511 0.031478756636746145 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1900 136.017151 0.3079742194576622 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1901 136.910019 0.0038170358179491232 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1902 136.983749 0.0033859891636796873 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1903 137.910385 0.0024659117840852597 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1904 137.913452 0.002686404274001035 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1905 137.987183 0.019955145038619355 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1906 138.019897 0.003356414532878994 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1907 138.056046 0.0027621825952729153 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1908 138.871277 0.0025053601874948364 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1909 138.906982 0.005005235294134699 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1910 139.994141 0.004421040185871504 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1911 140.978134 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1912 146.868744 0.00812606089755761 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1913 149.140945 0.0022327665999457924 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1914 149.581161 0.0022973317235291816 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1915 151.243408 0.0021975511875687564 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1916 151.81311 0.0023266340148911714 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1917 151.957809 0.0035261954509021812 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1918 155.882568 0.0027567728091903777 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1919 159.451523 0.0021158538085251015 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1920 175.893219 0.002736169768051958 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1921 181.837662 0.003518812834178094 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1922 181.977295 0.010044367372767737 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1923 182.004684 0.27998973459624693 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1924 182.009323 0.004864365722766795 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1925 184.108841 0.002643398890626563 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1926 188.843765 0.002572527586351837 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1927 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1928 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1929 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1930 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1931 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1932 SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=C(C=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)F)F |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1933 INCHI=InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1934 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1935 SCANS=643 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1936 COMPOUND_NAME=Pesticide3_Flufenoxuron_C21H11ClF6N2O3_N-({4-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}carbamoyl)-2,6-difluorobenzamide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1937 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1938 PRECURSOR_MZ=487.029 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1939 PARENT_MASS=488.0362764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1940 INCHIKEY=RYLHNOVXKPXDIP-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1941 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1942 INSTRUMENT_TYPE=LC-ESI-Maxis HD qTOF |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1943 FILE_NAME=Pesticide_mix3_BA3_01_8704.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1944 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1945 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1946 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1947 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1948 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1949 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1950 SPECTRUM_ID=CCMSLIB00001058305 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1951 104.012474 0.09270516717325228 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1952 113.020218 0.1829407294832827 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1953 122.027946 0.03666413373860183 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1954 150.020645 0.03533434650455927 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1955 156.023529 0.12898936170212766 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1956 178.992264 0.12291033434650456 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1957 189.026642 0.031724924012158054 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1958 194.983429 0.21067629179331307 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1959 222.97522 0.031724924012158054 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1960 248.032288 0.07275835866261399 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1961 263.9953 0.02944528875379939 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1962 266.056305 0.030965045592705166 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1963 269.041962 0.022796352583586626 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1964 284.010803 0.20820668693009117 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1965 289.042725 0.07636778115501519 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1966 304.018463 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1967 321.00238 0.017857142857142856 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1968 329.014923 0.33358662613981765 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1969 329.995117 0.03685410334346505 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1970 347.404602 0.03932370820668693 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1971 348.007568 0.03020516717325228 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1972 363.034241 0.02811550151975684 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1973 411.038239 0.30927051671732525 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1974 423.63916 0.01918693009118541 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1975 427.001343 0.019566869300911855 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1976 444.028992 0.05053191489361702 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1977 447.014984 0.20687689969604864 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1978 447.581421 0.02108662613981763 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1979 467.012268 0.08377659574468085 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1980 487.021729 0.029825227963525835 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1981 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1982 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1983 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1984 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1985 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1986 SMILES=CN=C(NCC1CCOC1)N[N+](=O)[O-] |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1987 INCHI=InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1988 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1989 SCANS=38 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1990 COMPOUND_NAME=Pesticide4_Dinotefuran_C7H14N4O3_Guanidine, N-methyl-N''-nitro-N'-[(tetrahydro-3-furanyl)methyl]- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1991 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1992 PRECURSOR_MZ=201.1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1993 PARENT_MASS=202.10727645199074 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1994 INCHIKEY=YKBZOVFACRVRJN-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1995 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1996 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1997 FILE_NAME=Pesticide_Mix4_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1998 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
1999 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2000 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2001 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2002 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2003 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2004 SPECTRUM_ID=CCMSLIB00001058306 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2005 71.027733 0.0028387259791524937 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2006 71.537651 0.0023646949998915225 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2007 73.040215 0.049294750595659284 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2008 78.542358 0.002430876136856926 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2009 79.402397 0.002352936128029977 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2010 80.05011 0.01541676912635266 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2011 80.236748 0.0027036529634660053 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2012 82.029366 0.01753086059621427 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2013 82.065849 0.0040909057507126185 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2014 82.205826 0.0023699762768822617 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2015 84.609589 0.0024465533523692724 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2016 86.132095 0.0024265417348698364 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2017 88.951668 0.0025075170735583824 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2018 89.339272 0.0023168473221099593 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2019 90.426201 0.003175505217961176 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2020 92.617485 0.0029377632466161263 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2021 94.010681 0.002342288345741071 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2022 96.374969 0.0026383142668072964 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2023 98.06105 0.012072757130011031 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2024 98.136162 0.002410642205490913 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2025 100.053505 0.00237135745635371 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2026 100.076767 0.015422826821609273 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2027 107.061668 0.0023855389742509616 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2028 109.077179 0.07558494058034763 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2029 110.061188 0.014033086086725485 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2030 111.092697 0.00581290598082053 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2031 115.974823 0.0026439062070564338 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2032 117.042122 0.0059028691894909766 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2033 121.077255 0.0038443266794819892 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2034 124.0644 0.0027738067019789712 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2035 126.325096 0.002837580558143211 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2036 127.087761 0.005550535176056829 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2037 127.980865 0.002530833630443375 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2038 129.149963 0.0024827821248683286 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2039 132.287125 0.002614106773512785 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2040 138.188187 0.0025857278924776533 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2041 139.087799 0.05303233704515505 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2042 144.948044 0.0026545782374582123 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2043 155.09462 0.002809840529685795 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2044 157.098145 0.020382644519476724 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2045 171.089096 0.003966577989772613 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2046 187.020874 0.003331245989352469 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2047 200.998276 0.006203502483340071 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2048 201.021927 0.0033474926742528112 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2049 201.09967 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2050 211.037918 0.0030990861149972895 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2051 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2052 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2053 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2054 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2055 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2056 SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)Cl)F |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2057 INCHI=InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2058 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2059 SCANS=659 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2060 COMPOUND_NAME=Pesticide3_Chlorfluazuron_C20H9Cl3F5N3O3_Benzamide, N-[[[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]amino]carbonyl]-2,6-difluoro- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2061 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2062 PRECURSOR_MZ=537.956 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2063 PARENT_MASS=538.9632764519907 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2064 INCHIKEY=UISUNVFOGSJSKD-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2065 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2066 INSTRUMENT_TYPE=LC-ESI-Maxis HD qTOF |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2067 FILE_NAME=Pesticide_mix3_BA3_01_8704.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2068 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2069 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2070 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2071 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2072 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2073 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2074 SPECTRUM_ID=CCMSLIB00001058309 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2075 78.603043 0.015202702702702704 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2076 113.018112 0.03657094594594595 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2077 146.984344 0.022128378378378378 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2078 156.024292 0.03758445945945946 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2079 173.953201 0.006756756756756757 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2080 174.502548 0.008699324324324324 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2081 174.957642 0.3359797297297297 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2082 176.035294 0.019341216216216216 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2083 192.028091 0.01241554054054054 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2084 195.980057 0.0941722972972973 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2085 196.712128 0.011655405405405406 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2086 197.98909 0.01570945945945946 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2087 212.219528 0.006756756756756757 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2088 227.757782 0.006672297297297298 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2089 237.006027 0.01714527027027027 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2090 273.989471 0.0125 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2091 284.985565 0.022381756756756757 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2092 293.974915 0.011317567567567568 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2093 314.985352 0.013682432432432433 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2094 318.96402 0.0335304054054054 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2095 338.974335 0.010641891891891892 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2096 352.974274 0.008023648648648648 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2097 354.540771 0.008783783783783784 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2098 354.941895 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2099 355.957428 0.015540540540540541 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2100 379.358368 0.016300675675675676 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2101 379.93515 0.0826858108108108 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2102 380.032013 0.007432432432432433 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2103 380.927582 0.010135135135135136 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2104 397.059601 0.020945945945945947 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2105 402.005219 0.08091216216216217 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2106 412.998138 0.010388513513513513 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2107 418.065765 0.019341216216216216 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2108 445.99231 0.14940878378378378 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2109 473.960419 0.020945945945945947 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2110 474.937286 0.024324324324324326 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2111 475.402283 0.008361486486486486 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2112 481.966919 0.06368243243243243 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2113 494.958984 0.0441722972972973 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2114 517.002258 0.012162162162162163 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2115 517.205933 0.011739864864864865 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2116 517.952942 0.5709459459459459 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2117 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2118 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2119 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2120 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2121 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2122 SMILES=C1=CN=CC(=C1C(F)(F)F)C(=O)NCC#N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2123 INCHI=InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2124 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2125 SCANS=732 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2126 COMPOUND_NAME=Pesticide4_Flonicamid_C9H6F3N3O_N-(Cyanomethyl)-4-(trifluoromethyl)nicotinamide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2127 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2128 PRECURSOR_MZ=228.039 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2129 PARENT_MASS=229.04627645199074 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2130 INCHIKEY=RLQJEEJISHYWON-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2131 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2132 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2133 FILE_NAME=Pesticide_Mix4_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2134 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2135 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2136 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2137 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2138 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2139 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2140 SPECTRUM_ID=CCMSLIB00001058310 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2141 71.488609 0.00341378870000913 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2142 75.193062 0.003261070599914508 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2143 75.756073 0.0031358347521549127 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2144 81.009056 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2145 82.399002 0.003481916970563875 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2146 95.646156 0.0032279068480636887 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2147 108.28009 0.003091876916755405 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2148 112.773926 0.003472111555562337 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2149 125.065948 0.0037506162512382646 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2150 129.004944 0.003378158375654564 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2151 140.082657 0.0034542887441097524 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2152 144.127625 0.0036165553708397227 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2153 144.952179 0.003460300118235358 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2154 146.022461 0.2119202961016111 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2155 151.297333 0.0033348258683069763 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2156 153.8685 0.003362035296979136 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2157 188.02681 0.05282007158416206 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2158 204.467758 0.0033706267077772034 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2159 208.03299 0.005625943181264652 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2160 222.037994 0.0038625047508323023 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2161 228.039719 0.7059460285085023 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2162 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2163 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2164 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2165 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2166 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2167 SMILES=CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2168 INCHI=InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2169 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2170 SCANS=443 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2171 COMPOUND_NAME=Pesticide5_Sulfentrazone_C11H10Cl2F2N4O3S_N-{2,4-Dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2172 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2173 PRECURSOR_MZ=384.975 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2174 PARENT_MASS=385.9822764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2175 INCHIKEY=OORLZFUTLGXMEF-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2176 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2177 INSTRUMENT_TYPE=-Maxis HD qTOF |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2178 FILE_NAME=Pesticide_mix5_BA5_01_8706.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2179 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2180 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2181 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2182 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2183 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2184 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2185 SPECTRUM_ID=CCMSLIB00001058312 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2186 150.961197 0.017925856405443454 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2187 174.005707 0.01708118254340685 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2188 198.948196 0.06776161426560301 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2189 199.949173 0.018019709056780853 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2190 201.951874 0.019333646175504458 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2191 206.544968 0.008916001877053027 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2192 225.957642 0.027592679493195684 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2193 231.004288 0.02280619427498827 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2194 239.97377 0.03819802909432191 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2195 244.964264 0.01717503519474425 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2196 251.97789 0.017268887846081653 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2197 256.003418 0.01004223369310183 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2198 278.9776 0.04683247301736274 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2199 305.985931 0.051525105584232754 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2200 306.997101 0.21820741435945565 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2201 308.996948 0.02045987799155326 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2202 334.975586 0.04110746128578132 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2203 364.968811 0.014359455654622244 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2204 384.975494 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2205 385.966583 0.008822149225715626 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2206 386.970795 0.008446738620366025 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2207 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2208 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2209 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2210 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2211 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2212 SMILES=CCN(C)C(=C[N+](=O)[O-])NCC1=CN=C(C=C1)Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2213 INCHI=InChI=1S/C11H15ClN4O2/c1-3-15(2)11(8-16(17)18)14-7-9-4-5-10(12)13-6-9/h4-6,8,14H,3,7H2,1-2H3 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2214 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2215 SCANS=40 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2216 COMPOUND_NAME=Pesticide4_Nitenpyram_C11H15ClN4O2_N'-[(6-Chloro-3-pyridinyl)methyl]-N-ethyl-N-methyl-2-nitro-1,1-ethenediamine |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2217 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2218 PRECURSOR_MZ=269.081 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2219 PARENT_MASS=270.0882764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2220 INCHIKEY=TXAJNJOHZOGTLT-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2221 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2222 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2223 FILE_NAME=Pesticide_Mix4_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2224 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2225 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2226 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2227 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2228 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2229 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2230 SPECTRUM_ID=CCMSLIB00001058313 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2231 75.465309 0.021607952381676055 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2232 75.709343 0.021345107258039155 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2233 76.208084 0.022878637221136804 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2234 76.466202 0.02086089755366551 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2235 78.460228 0.019910803851618145 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2236 78.580009 0.02216731282970593 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2237 79.516785 0.020599637664840437 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2238 80.34919 0.020857087975953936 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2239 83.024925 0.03615955921615922 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2240 85.040688 0.12198815475570336 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2241 86.447441 0.0221873184076164 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2242 89.518562 0.022472615483005973 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2243 97.050903 0.022961561578587142 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2244 101.035774 0.5150550632935559 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2245 101.037292 0.02857413672616709 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2246 102.389999 0.023053956772893944 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2247 104.984825 0.03332171087792451 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2248 110.036308 0.19792275721361094 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2249 111.99633 0.3444391272945074 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2250 116.996201 0.047949854816825746 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2251 119.025543 0.02451303495403063 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2252 121.547775 0.02522924440581686 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2253 123.514496 0.02404405773964506 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2254 125.059982 0.03314150821137059 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2255 127.657387 0.024924787469436435 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2256 129.95517 0.021597272830956287 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2257 132.979691 0.09074884975275452 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2258 144.991089 0.028266590432556898 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2259 151.007172 0.26228552469185673 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2260 157.225433 0.022510203406059623 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2261 158.731689 0.023394385490024455 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2262 163.346512 0.024045428646661034 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2263 164.997467 0.043829244149202425 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2264 165.994568 0.039469883484190574 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2265 167.002274 0.033719690625898704 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2266 169.05426 0.035914839027066325 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2267 172.886627 0.02813165275252854 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2268 172.977219 0.027692460885469367 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2269 174.165863 0.02453188588246201 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2270 177.022827 0.042331921537619714 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2271 177.541153 0.02676037239493377 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2272 178.018372 0.0432603336974808 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2273 179.002472 0.04829426882882533 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2274 183.033783 0.05758532980785165 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2275 184.646851 0.02423405176987869 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2276 185.003769 0.04322282880074452 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2277 191.026123 0.1673633751440981 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2278 192.033768 0.25013764666869065 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2279 193.041306 0.17106094359944107 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2280 198.994263 0.0278696939020082 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2281 203.014206 0.08387027014697854 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2282 205.041641 0.09366760469855398 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2283 206.01355 0.04563874709023999 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2284 206.049774 0.5972610306530995 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2285 207.021103 0.21551897781175983 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2286 210.044739 0.025213073508069044 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2287 220.06546 0.1293019100578128 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2288 221.024536 0.20999869937842341 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2289 222.080856 0.6233573304855218 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2290 236.239853 0.03534052218437505 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2291 244.162247 0.024247409405723428 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2292 249.073547 0.0237856535828435 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2293 251.070969 0.15645870399810105 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2294 262.439789 0.02406376210396022 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2295 269.081879 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2296 279.285004 0.02611471438629784 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2297 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2298 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2299 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2300 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2301 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2302 SMILES=CC1=NNC(=O)N(C1)N=CC2=CN=CC=C2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2303 INCHI=InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2304 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2305 SCANS=884 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2306 COMPOUND_NAME=Pesticide4_Pymetrozine_C10H11N5O_(E)-4,5-Dihydro-6-methyl-4-[(3-pyridinylmethylene)amino]-1,2,4-triazin-3(2H)-one |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2307 ADDUCT=M+K-2H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2308 PRECURSOR_MZ=254.045 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2309 PARENT_MASS=255.05227645199074 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2310 INCHIKEY=QHMTXANCGGJZRX-WUXMJOGZSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2311 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2312 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2313 FILE_NAME=Pesticide_Mix4_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2314 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2315 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2316 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2317 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2318 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2319 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2320 SPECTRUM_ID=CCMSLIB00001058317 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2321 70.003845 0.001554592857219512 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2322 74.725365 0.0015930852687991964 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2323 77.65255 0.0017015202305201305 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2324 85.287811 0.0016806147460774528 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2325 85.999191 0.15639561283653006 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2326 86.000511 0.0035392719334337384 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2327 86.484047 0.0015551879200425879 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2328 92.885658 0.0017725388678800932 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2329 93.432137 0.0018255368565295346 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2330 95.712517 0.001355154102494502 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2331 96.275879 0.0016635478853350007 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2332 96.709457 0.0017735180432293179 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2333 98.925407 0.001645243205452238 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2334 100.503563 0.0014223453763304928 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2335 101.941376 0.0015876236737408038 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2336 107.684593 0.0015231755981205603 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2337 109.037773 0.001423448098560411 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2338 109.100983 0.0014700885803551238 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2339 110.905235 0.0015201458797736347 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2340 111.995857 0.006280495409160531 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2341 117.045731 0.002605252373642752 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2342 120.074455 0.001863409977318771 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2343 124.074234 0.0015466538154470424 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2344 124.787483 0.00149820949374398 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2345 126.011551 0.009110533963016315 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2346 128.034103 0.004110223196801923 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2347 145.574936 0.0017250809363565914 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2348 153.022446 0.4746068591888219 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2349 164.909042 0.001589269152849154 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2350 175.273209 0.001736801198244693 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2351 179.997025 0.0034191925695123996 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2352 195.328613 0.001863595540234543 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2353 196.101913 0.0016103489463325123 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2354 201.050308 0.0017359452862238782 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2355 207.044556 0.025380778470347667 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2356 210.044022 0.04360064954109327 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2357 230.065887 0.0016162910931994024 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2358 233.988083 0.003924431989935469 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2359 236.035049 0.0017584931685067536 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2360 242.080521 0.0015562186262935475 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2361 254.045197 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2362 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2363 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2364 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2365 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2366 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2367 SMILES=C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2368 INCHI=InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2369 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2370 SCANS=575 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2371 COMPOUND_NAME=Pesticide5_Fipronil_C12H4Cl2F6N4OS_5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2372 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2373 PRECURSOR_MZ=434.931 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2374 PARENT_MASS=435.93827645199076 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2375 INCHIKEY=ZOCSXAVNDGMNBV-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2376 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2377 INSTRUMENT_TYPE=-Maxis HD qTOF |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2378 FILE_NAME=Pesticide_mix5_BA5_01_8706.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2379 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2380 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2381 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2382 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2383 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2384 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2385 SPECTRUM_ID=CCMSLIB00001058319 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2386 93.45182 0.007099810121357219 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2387 96.816017 0.005613803351770825 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2388 131.315475 0.014364732106001817 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2389 149.970917 0.006439362668207711 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2390 162.584579 0.01056715925039214 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2391 170.006256 0.045653430198959795 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2392 179.135818 0.009741599933955255 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2393 182.00441 0.02179476595393379 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2394 183.018814 0.07628168083876827 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2395 217.988495 0.07363989102617023 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2396 235.938675 0.015272847354082391 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2397 242.983215 0.007182366053000908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2398 243.990479 0.014364732106001817 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2399 244.920349 0.011557830430116404 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2400 245.98819 0.019813423594485263 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2401 249.221024 0.019895979526128954 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2402 249.960327 0.19648311731197887 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2403 252.995941 0.005201023693552382 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2404 253.987289 0.032031701477751175 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2405 267.992706 0.016098406670519278 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2406 277.957001 0.15669115825972096 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2407 278.014679 0.015850738875588213 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2408 278.989136 0.006934698258069842 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2409 281.996643 0.029637579460084208 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2410 287.961212 0.032527037067613306 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2411 288.110107 0.007760257574506728 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2412 317.275757 0.012465945678196979 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2413 317.969757 0.35878807892347064 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2414 318.74527 0.003137125402460167 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2415 319.963287 0.016841410055312474 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2416 321.125732 0.017997193098324114 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2417 329.574677 0.007182366053000908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2418 329.817413 0.013043837199702799 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2419 329.95993 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2420 332.210022 0.020886650705853216 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2421 332.961914 0.023198216791876496 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2422 333.2742 0.01180549822504747 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2423 333.346558 0.0036324609923222982 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2424 348.93222 0.02996780318665896 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2425 350.988983 0.021051762569140594 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2426 364.93689 0.007430033847931974 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2427 365.931549 0.07785024353999835 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2428 398.961151 0.0289771320069347 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2429 434.940216 0.01890530834640469 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2430 462.452972 0.002476677949310658 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2431 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2432 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2433 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2434 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2435 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2436 SMILES=C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2437 INCHI=InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2438 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2439 SCANS=567 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2440 COMPOUND_NAME=Pesticide5_Fipronil_C12H4Cl2F6N4OS_5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2441 ADDUCT=M+Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2442 PRECURSOR_MZ=470.908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2443 PARENT_MASS=471.9152764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2444 INCHIKEY=ZOCSXAVNDGMNBV-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2445 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2446 INSTRUMENT_TYPE=-Maxis HD qTOF |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2447 FILE_NAME=Pesticide_mix5_BA5_01_8706.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2448 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2449 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2450 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2451 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2452 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2453 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2454 SPECTRUM_ID=CCMSLIB00001058321 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2455 150.556747 0.05174537987679671 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2456 170.0056 0.03223819301848049 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2457 242.987808 0.08726899383983573 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2458 249.960526 0.02751540041067762 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2459 268.143707 0.03839835728952772 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2460 277.956909 0.07063655030800821 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2461 280.971954 0.024640657084188913 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2462 282.001862 0.06262833675564682 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2463 287.969849 0.029774127310061602 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2464 317.971588 0.1973305954825462 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2465 329.960052 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2466 332.970032 0.06119096509240246 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2467 347.989929 0.032032854209445585 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2468 364.930634 0.038193018480492814 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2469 365.938751 0.12320328542094455 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2470 390.977448 0.02648870636550308 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2471 398.951355 0.14496919917864476 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2472 434.932098 0.12505133470225874 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2473 975.845459 0.02484599589322382 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2474 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2475 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2476 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2477 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2478 IONMODE=positive |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2479 SMILES=CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2480 INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2481 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2482 SCANS=572 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2483 COMPOUND_NAME=Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2484 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2485 PRECURSOR_MZ=681.016 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2486 PARENT_MASS=682.0232764519907 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2487 INCHIKEY=YXKMMRDKEKCERS-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2488 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2489 INSTRUMENT_TYPE=-Maxis HD qTOF |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2490 FILE_NAME=Pesticide_mix5_BA5_01_8706.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2491 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2492 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2493 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2494 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2495 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2496 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2497 SPECTRUM_ID=CCMSLIB00001058328 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2498 72.276527 0.001222783464894591 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2499 80.04277 0.0007746429280222277 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2500 83.558357 0.000646602774630124 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2501 87.360497 0.0002688843221234179 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2502 93.553505 0.0004161304985243372 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2503 94.032616 0.0007298288743349914 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2504 101.142952 0.001331617595277879 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2505 107.393723 0.0007106228513261758 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2506 108.358002 0.0011459593728593287 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2507 110.24353 0.0005377686442468358 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2508 118.108566 0.0010051152041280146 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2509 123.142632 0.00046734655988117874 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2510 126.90435 0.012247040671954725 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2511 127.119835 0.00035851242949789055 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2512 127.65377 0.000544170651916441 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2513 131.913498 0.004295747146305082 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2514 133.420013 0.0005825826979340721 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2515 133.56546 0.000992311188788804 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2516 133.946671 0.0008770750507359108 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2517 136.97052 0.0015684918790532711 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2518 137.026413 0.0013572256259563 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2519 137.134155 0.0007554369050134123 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2520 137.630234 0.0008770750507359108 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2521 139.939148 0.000512160613568415 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2522 141.273163 0.0008898790660751212 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2523 148.700806 0.002131868553978528 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2524 149.90625 0.0010819392961632767 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2525 149.969391 0.0005889847056036773 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2526 150.093491 0.0008258589893790693 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2527 152.0233 0.0010819392961632767 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2528 161.006393 0.0014020396796435362 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2529 167.012115 0.0012163814572249858 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2530 170.984268 0.0012996075569298533 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2531 172.428391 0.00037771845250670613 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2532 174.017944 0.0022214966613530005 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2533 179.831253 0.0010627332731544612 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2534 194.020645 0.02549279454036786 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2535 205.031494 0.00373877247904943 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2536 207.540955 0.0010307232348064352 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2537 214.028442 0.08155517570310049 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2538 227.93306 0.0006273967516213085 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2539 232.039215 0.006632479945710975 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2540 234.03511 0.03536469036689906 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2541 234.126068 0.0005633766749252566 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2542 234.244263 0.00046094455221157353 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2543 251.367798 0.0009731051657799886 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2544 251.812149 0.0006850148206477551 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2545 252.045013 0.0016005019174012971 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2546 253.620056 0.0012035774418857753 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2547 253.65416 0.0006658087976389395 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2548 253.677979 0.001632511955749323 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2549 253.964325 0.001498069794687614 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2550 254.041763 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2551 254.11232 0.0009603011504407782 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2552 254.251266 0.0002560803067842075 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2553 254.516266 0.0010371252424760404 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2554 254.561096 0.001049929257815251 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2555 254.774002 0.0008066529663702537 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2556 255.043594 0.0032842299345074615 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2557 256.546906 0.0006658087976389395 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2558 256.808594 0.001427647710321957 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2559 256.863953 0.0002752863297930231 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2560 256.903259 0.0010115172117976198 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2561 258.024353 0.0023751448454235246 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2562 258.242188 0.0016837280171061646 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2563 265.975677 0.0007746429280222277 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2564 271.428009 0.0005377686442468358 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2565 271.797607 0.0006081907286124929 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2566 271.921722 0.1563370272917587 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2567 274.048279 0.05695866223647736 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2568 274.60144 0.0006273967516213085 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2569 275.047791 0.0009090850890839367 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2570 277.964172 0.0008386630047182796 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2571 278.046539 0.0011843714188769598 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2572 375.958252 0.0011331553575201184 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2573 387.940704 0.0013572256259563 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2574 388.98764 0.0007938489510310433 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2575 405.964142 0.0013764316489651154 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2576 406.969574 0.0008002509587006486 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2577 497.024933 0.0011075473268416975 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2578 556.109131 0.00035851242949789055 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2579 556.988708 0.0008642710353967004 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2580 681.017212 0.0011523613805289339 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2581 814.765747 0.0012291854725641962 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2582 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2583 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2584 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2585 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2586 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2587 SMILES=CCNC(=O)NC(=O)C(=NOC)C#N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2588 INCHI=InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+ |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2589 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2590 SCANS=1125 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2591 COMPOUND_NAME=Pesticide4_Cymoxanil_C7H10N4O3_(2E)-2-Cyano-N-(ethylcarbamoyl)-2-(methoxyimino)acetamide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2592 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2593 PRECURSOR_MZ=235.109 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2594 PARENT_MASS=236.11627645199076 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2595 INCHIKEY=XERJKGMBORTKEO-VZUCSPMQSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2596 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2597 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2598 FILE_NAME=Pesticide_Mix4_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2599 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2600 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2601 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2602 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2603 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2604 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2605 SPECTRUM_ID=CCMSLIB00001058330 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2606 72.044838 0.06879699217566593 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2607 76.033432 0.0044742266220053435 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2608 78.220329 0.004080321856924288 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2609 78.539062 0.005263375632950782 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2610 88.795517 0.004845534937400894 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2611 89.476204 0.004960533900936854 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2612 91.926003 0.004729783776912546 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2613 92.050064 0.004092284393874334 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2614 92.790001 0.00398930302514757 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2615 97.448891 0.004595375515163258 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2616 98.061066 0.01097456098902346 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2617 99.112335 0.004953289533049889 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2618 101.068611 0.004737729161087475 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2619 108.082916 0.004647527926131606 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2620 109.065331 0.004381010390646294 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2621 109.823921 0.004914494714351027 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2622 116.071747 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2623 116.07412 0.006272147922072569 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2624 117.846771 0.005368780578716576 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2625 123.001793 0.005987867648908742 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2626 128.995926 0.005549877345998271 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2627 129.484299 0.004846537352111311 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2628 133.886871 0.004505381586249882 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2629 136.515533 0.0048299145456806155 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2630 136.55336 0.004620965248114456 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2631 137.799179 0.0048075202352680065 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2632 142.051178 0.010783558467774889 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2633 142.418442 0.0047543674762970806 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2634 166.217941 0.004611626100312488 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2635 166.993073 0.02401595182304979 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2636 175.452194 0.004631414857519777 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2637 194.987793 0.03986506347205726 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2638 199.135468 0.005579502067667345 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2639 214.99379 0.029231068898356447 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2640 238.119476 0.005402174045889622 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2641 259.231232 0.005316431716156948 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2642 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2643 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2644 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2645 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2646 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2647 SMILES=CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2648 INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2649 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2650 SCANS=556 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2651 COMPOUND_NAME=Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2652 ADDUCT=M+Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2653 PRECURSOR_MZ=716.992 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2654 PARENT_MASS=717.9992764519907 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2655 INCHIKEY=YXKMMRDKEKCERS-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2656 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2657 INSTRUMENT_TYPE=-Maxis HD qTOF |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2658 FILE_NAME=Pesticide_mix5_BA5_01_8706.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2659 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2660 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2661 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2662 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2663 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2664 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2665 SPECTRUM_ID=CCMSLIB00001058333 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2666 94.321381 0.00258277740375788 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2667 111.289886 0.0026684619621763876 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2668 115.528114 0.0020074667972336127 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2669 126.900307 0.005753106065242671 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2670 127.016914 0.001273027725074974 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2671 129.052887 0.0026684619621763876 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2672 129.273758 0.0015912846563437175 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2673 130.892227 0.0020686700532468326 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2674 146.982147 0.002497092845339372 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2675 147.821121 0.0015056000979252096 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2676 147.851837 0.001273027725074974 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2677 148.025131 0.0023502050309076442 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2678 167.34848 0.003672195360793194 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2679 174.014481 0.004724891364220577 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2680 192.044006 0.00132199032988555 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2681 194.020844 0.03585286737254422 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2682 195.037521 0.001958504192423037 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2683 214.028519 0.11841605973437787 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2684 215.031219 0.0028887936838239794 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2685 225.00386 0.002337964379705 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2686 232.038223 0.0028153497766081155 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2687 234.037216 0.03471448681069833 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2688 252.044998 0.0035253075463614666 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2689 252.974945 0.0035253075463614666 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2690 253.155136 0.0013954342371014139 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2691 253.712311 0.0016035253075463614 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2692 253.817444 0.0030601628006609954 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2693 254.041397 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2694 255.047821 0.007711610257665708 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2695 256.572754 0.0016157659587490054 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2696 258.026428 0.0034885855927535344 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2697 271.921448 0.17941122467715281 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2698 272.04657 0.001273027725074974 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2699 272.924072 0.003684436011995838 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2700 274.048615 0.11268743497154049 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2701 277.144897 0.0016647285635595815 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2702 278.855316 0.001921782238815105 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2703 281.037048 0.0017871350755860212 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2704 291.930054 0.0017014505171675132 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2705 305.886719 0.002558296101352592 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2706 344.998871 0.001836097680396597 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2707 358.134338 0.0022033172164759164 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2708 378.093933 0.0018238570291939532 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2709 390.05777 0.0013954342371014139 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2710 395.035431 0.001885060285207173 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2711 403.003143 0.0016402472611542933 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2712 405.971222 0.00787073872330008 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2713 406.955566 0.0023502050309076442 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2714 431.983917 0.001836097680396597 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2715 438.960297 0.0018605789828018851 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2716 448.000854 0.0017871350755860212 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2717 450.878326 0.00252157414774466 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2718 451.852814 0.0030601628006609954 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2719 476.910492 0.0013709529346961258 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2720 492.032196 0.001273027725074974 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2721 493.051086 0.003329457127119163 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2722 493.825348 0.0017014505171675132 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2723 505.787994 0.003231531917498011 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2724 544.904236 0.002117632658057409 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2725 571.031799 0.0015545627027357856 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2726 611.040527 0.002105392006854765 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2727 680.561462 0.001211824469061754 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2728 681.014893 0.023342921843442072 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2729 681.217041 0.0011751025154538221 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2730 682.012634 0.0013709529346961258 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2731 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2732 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2733 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2734 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2735 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2736 SMILES=CC1=C(C(=CC(=C1)Cl)C(=O)NC)NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2737 INCHI=InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2738 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2739 SCANS=1564 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2740 COMPOUND_NAME=Pesticide4_Chlorantraniliprole_C18H14BrCl2N5O2_3-Bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2741 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2742 PRECURSOR_MZ=479.964 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2743 PARENT_MASS=480.9712764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2744 INCHIKEY=PSOVNZZNOMJUBI-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2745 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2746 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2747 FILE_NAME=Pesticide_Mix4_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2748 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2749 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2750 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2751 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2752 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2753 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2754 SPECTRUM_ID=CCMSLIB00001058334 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2755 70.171921 0.0009237382179772427 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2756 70.367195 0.0008992042789023251 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2757 70.843979 0.0007753379327986082 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2758 71.776566 0.0008891058179134913 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2759 72.251167 0.0009018894989800708 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2760 73.754585 0.0009364853483238568 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2761 78.899437 0.001324867414986552 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2762 78.918396 0.6145059223974703 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2763 78.937012 0.0016494554947080093 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2764 80.831085 0.0012887608872661162 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2765 85.605087 0.0008286647253214022 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2766 87.608498 0.0009491594578697644 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2767 90.827179 0.0008781565265182833 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2768 91.537224 0.0009912164752545402 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2769 91.694847 0.0008308627651768432 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2770 94.503052 0.0009944982048271003 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2771 95.038841 0.0009839612171598617 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2772 96.783012 0.001009890292813748 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2773 96.818245 0.0008806265578510837 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2774 100.258865 0.0020909118077058544 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2775 101.603439 0.0008471491735594889 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2776 107.34462 0.0008897372643523155 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2777 119.476387 0.0009720299809365899 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2778 127.990814 0.005941840787270174 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2779 127.993217 0.0009290633934191948 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2780 143.30072 0.0009343261184086212 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2781 144.940994 0.5307150757591468 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2782 148.051834 0.0019206465854617557 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2783 157.930893 0.0012332626003952148 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2784 158.319427 0.001053882637705728 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2785 165.940292 0.0011781258664275691 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2786 166.00676 0.018748569345643264 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2787 188.931305 0.0017774510925995253 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2788 201.884369 0.0017683789541208255 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2789 201.962631 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2790 202.038193 0.0017885369848580854 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2791 202.859238 0.0010977125619800433 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2792 215.03862 0.0010802570176987399 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2793 222.12822 0.001001801793578292 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2794 223.02832 0.08974034417581135 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2795 223.033005 0.0013397387576651672 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2796 232.027954 0.0016351457245801988 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2797 236.3992 0.0011290337822993763 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2798 251.669174 0.0009628345543373286 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2799 272.059418 0.0014401020852923391 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2800 293.02359 0.0014000072634789992 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2801 296.358307 0.000973031048166982 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2802 298.909241 0.0009850927533676585 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2803 300.671875 0.0011462562253522616 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2804 305.109375 0.0010327688037906385 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2805 308.037323 0.006471119611351987 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2806 312.210968 0.0010040922991936656 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2807 337.933838 0.0017821731424948802 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2808 350.757385 0.0010189046605588513 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2809 350.9664 0.03490846260310522 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2810 386.965302 0.0016656268454588094 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2811 446.247223 0.0010613512285212344 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2812 483.708984 0.001085040146518827 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2813 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2814 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2815 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2816 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2817 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2818 SMILES=CC(C)(C)N(C(=O)C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2819 INCHI=InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2820 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2821 SCANS=1732 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2822 COMPOUND_NAME=Pesticide4_Halofenozide_C18H19ClN2O2_N'-Benzoyl-4-chloro-N'-(2-methyl-2-propanyl)benzohydrazide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2823 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2824 PRECURSOR_MZ=329.107 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2825 PARENT_MASS=330.1142764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2826 INCHIKEY=CNKHSLKYRMDDNQ-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2827 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2828 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2829 FILE_NAME=Pesticide_Mix4_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2830 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2831 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2832 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2833 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2834 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2835 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2836 SPECTRUM_ID=CCMSLIB00001058339 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2837 71.217468 0.00032389591497314455 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2838 77.039093 0.0019246609319663107 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2839 77.574699 0.00028932003208933876 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2840 78.743614 0.00032301140625876583 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2841 80.986748 0.0003127263473326818 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2842 82.516167 0.0003042104542336173 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2843 84.808685 0.0003349992401730902 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2844 100.542259 0.0002932226674820112 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2845 105.248543 0.00031050508872243715 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2846 109.415108 0.0002915404003442001 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2847 109.797424 0.0002818080443634523 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2848 110.387177 0.00030993066110954735 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2849 111.000534 0.002364483551482527 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2850 117.007881 0.00035438387950711476 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2851 117.046005 0.0003593505192632371 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2852 120.045425 0.0007128208941470911 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2853 120.99324 0.002803868234864213 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2854 120.995453 0.0007533590715336454 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2855 121.029549 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2856 121.064598 0.0031301530920447894 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2857 135.079132 0.00034971651787383065 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2858 135.364288 0.00040129338065950337 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2859 151.006912 0.00045921426297925605 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2860 154.006592 0.00042055604130601654 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2861 154.990662 0.025570812866904293 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2862 161.035706 0.00296671209761597 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2863 176.108078 0.002631512290053536 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2864 181.512009 0.0003315857363475878 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2865 193.186783 0.00034027800884998244 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2866 193.628799 0.000314773363396315 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2867 194.996918 0.0020212900145748186 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2868 201.789154 0.0003364331575159875 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2869 205.934998 0.00031342717573338614 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2870 234.458969 0.0003398788031727263 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2871 241.647858 0.0003430613488118019 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2872 271.027985 0.0006066466676164298 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2873 272.035919 0.014696005567350899 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2874 273.044281 0.00990565522740856 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2875 308.260193 0.0003744732648055302 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2876 329.106781 0.14559578999934902 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2877 336.834595 0.00036389705966910865 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2878 340.572449 0.0003340891189002859 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2879 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2880 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2881 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2882 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2883 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2884 SMILES=CC(C)(C)N(C(=O)C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2885 INCHI=InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2886 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2887 SCANS=1728 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2888 COMPOUND_NAME=Pesticide4_Halofenozide_C18H19ClN2O2_N'-Benzoyl-4-chloro-N'-(2-methyl-2-propanyl)benzohydrazide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2889 ADDUCT=M+Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2890 PRECURSOR_MZ=365.083 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2891 PARENT_MASS=366.0902764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2892 INCHIKEY=CNKHSLKYRMDDNQ-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2893 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2894 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2895 FILE_NAME=Pesticide_Mix4_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2896 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2897 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2898 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2899 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2900 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2901 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2902 SPECTRUM_ID=CCMSLIB00001058344 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2903 73.000252 0.000901741017449226 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2904 77.143761 0.0009200541712431797 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2905 78.183258 0.0009613865787011193 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2906 80.019379 0.000795563873106232 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2907 80.670891 0.0009051842488833407 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2908 81.058357 0.0008411041860167658 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2909 81.962814 0.0007542174023464486 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2910 91.318939 0.0007964742987974574 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2911 93.76088 0.0009747715064235376 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2912 106.798676 0.001121456958425482 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2913 111.000847 0.0020109951447667427 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2914 111.607605 0.0008982033106864094 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2915 120.728905 0.0009275794603656922 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2916 120.992943 0.0011747702167164325 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2917 120.994843 0.0012884396920506732 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2918 121.029884 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2919 121.065567 0.0040688789324380015 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2920 122.972672 0.00093145006694085 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2921 126.453468 0.0009222041714758056 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2922 136.246613 0.0008673776483803815 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2923 141.948441 0.0008347913545018894 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2924 142.749496 0.0008466364050256335 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2925 154.990677 0.02570612968690263 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2926 159.163162 0.0009167352721821832 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2927 161.036102 0.002160399397417883 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2928 168.184036 0.0008828870462790244 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2929 169.757507 0.000943585972116361 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2930 176.10817 0.0036322924178973006 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2931 188.571564 0.0007902689962432037 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2932 190.7724 0.0009698346978622573 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2933 194.025574 0.0009695857448076993 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2934 223.055923 0.0009061843177848941 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2935 228.989777 0.0019724702429846884 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2936 231.005493 0.0009167071455784958 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2937 240.990067 0.0012754398780774826 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2938 256.98468 0.003934940806623766 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2939 264.989777 0.0034661210187474996 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2940 272.036072 0.014980889557899424 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2941 273.044098 0.010170750631542186 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2942 276.990448 0.0012582524241272414 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2943 278.986389 0.004669554348444978 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2944 284.979889 0.004662825969519814 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2945 304.985596 0.0032364748482374976 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2946 305.002014 0.001087116235148226 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2947 311.490143 0.0008639735051741522 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2948 318.148285 0.0010551699940159777 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2949 324.991852 0.0020951630563015786 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2950 329.106873 0.5325713446784333 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2951 329.266876 0.0008967697365471933 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2952 344.97876 0.0041432545776515705 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2953 355.598663 0.0010394715007149735 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2954 364.985474 0.002068554170246212 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2955 365.003662 0.003232054842387143 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2956 381.392487 0.001046425682954339 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2957 382.935577 0.000993496024203129 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2958 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2959 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2960 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2961 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2962 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2963 SMILES=C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2964 INCHI=InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2965 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2966 SCANS=552 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2967 COMPOUND_NAME=Pesticide4_Boscalid_C18H12Cl2N2O_3-Pyridinecarboxamide, 2-chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2968 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2969 PRECURSOR_MZ=367.203 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2970 PARENT_MASS=368.21027645199075 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2971 INCHIKEY=WYEMLYFITZORAB-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2972 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2973 INSTRUMENT_TYPE=-Maxis HD qTOF |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2974 FILE_NAME=Pesticide_mix4_BA4_01_8705.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2975 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2976 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2977 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2978 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2979 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2980 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2981 SPECTRUM_ID=CCMSLIB00001058347 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2982 82.528824 0.020864999309105983 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2983 93.773705 0.017134171618073787 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2984 147.951981 0.0393809589608954 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2985 148.747986 0.0178250656349316 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2986 148.960236 0.019068674865275668 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2987 149.058548 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2988 149.309525 0.01381788033715628 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2989 149.491135 0.013403343927041593 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2990 154.200317 0.010639767859610336 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2991 165.050537 0.03178112477545945 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2992 189.064651 0.0345447008428907 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2993 204.141037 0.014646953157385657 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2994 310.129486 0.0512643360508498 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2995 311.138489 0.012574271106812215 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2996 331.095856 0.020035926488876605 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2997 366.384247 0.023352217769794112 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2998 367.198914 0.24208926350697804 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
2999 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3000 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3001 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3002 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3003 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3004 SMILES=C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3005 INCHI=InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3006 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3007 SCANS=1700 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3008 COMPOUND_NAME=Pesticide4_Fludioxinil_C12H6F2N2O2_4-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3009 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3010 PRECURSOR_MZ=247.032 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3011 PARENT_MASS=248.03927645199076 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3012 INCHIKEY=MUJOIMFVNIBMKC-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3013 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3014 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3015 FILE_NAME=Pesticide_Mix4_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3016 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3017 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3018 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3019 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3020 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3021 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3022 SPECTRUM_ID=CCMSLIB00001058348 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3023 70.99353 0.0003845782547115164 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3024 73.614944 0.0004804530042172581 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3025 76.303444 0.0003210012645153932 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3026 76.869888 0.00033751159759156616 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3027 77.298065 0.00033114850764906956 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3028 78.827194 0.0002873174333881031 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3029 81.785019 0.0003291521079132185 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3030 85.08197 0.00030672104504089986 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3031 88.37851 0.0003142533690602158 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3032 88.513817 0.00035833454009669185 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3033 89.014435 0.0025755424830269293 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3034 92.208992 0.0003822128962838819 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3035 96.258842 0.0003214736671582095 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3036 114.981377 0.00030501003825918134 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3037 126.035103 0.014744932441482794 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3038 127.03035 0.0004933576377961609 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3039 127.153343 0.0003447766485026536 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3040 132.278809 0.0003471810128514188 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3041 141.046097 0.0003582801805589798 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3042 144.045578 0.0005375480211178666 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3043 151.030319 0.005929911941477567 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3044 152.037888 0.0005203633295125242 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3045 153.046295 0.006782046543854452 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3046 154.030167 0.000617192705478303 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3047 159.74231 0.0003284901223434796 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3048 160.577194 0.0003121579427424944 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3049 169.040695 0.004444544215730699 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3050 172.020477 0.00037617459119881604 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3051 179.025208 0.007203204460054908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3052 180.033112 0.03158921108916359 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3053 181.040909 0.03520744532329179 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3054 183.036682 0.0018186900575380882 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3055 195.020172 0.0005496902487176161 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3056 197.035828 0.006461676321783614 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3057 199.031464 0.0056802555277486 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3058 207.019897 0.0016044028994972527 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3059 227.026428 0.0018056617801283257 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3060 227.043457 0.0004942632441750684 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3061 235.898346 0.0003661893759539214 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3062 246.924911 0.0013078552373474131 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3063 246.932281 0.0012164946671693203 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3064 247.022476 0.00524839090472481 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3065 247.032608 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3066 247.137085 0.002604087353915038 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3067 262.890991 0.0003983612612921413 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3068 265.333771 0.00036835397934264195 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3069 269.780609 0.000566423080657669 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3070 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3071 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3072 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3073 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3074 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3075 SMILES=CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3076 INCHI=InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3077 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3078 SCANS=1897 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3079 COMPOUND_NAME=Pesticide4_Flutolanil_C17H16F3NO2_Benzamide, N-[3-(1-methylethoxy)phenyl]-2-(trifluoromethyl)- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3080 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3081 PRECURSOR_MZ=322.106 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3082 PARENT_MASS=323.11327645199077 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3083 INCHIKEY=PTCGDEVVHUXTMP-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3084 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3085 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3086 FILE_NAME=Pesticide_Mix4_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3087 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3088 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3089 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3090 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3091 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3092 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3093 SPECTRUM_ID=CCMSLIB00001058353 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3094 83.313423 0.001043773668879525 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3095 92.995506 0.0010738752372808505 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3096 94.994263 0.0011412884806232242 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3097 100.395416 0.0010661840325773952 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3098 102.948746 0.0011484514697110576 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3099 134.024734 0.06474709121191391 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3100 144.97908 0.001369329428179326 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3101 144.981567 0.001459652471228921 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3102 145.027115 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3103 145.073929 0.0017213763245684688 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3104 146.961319 0.0012418141427914223 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3105 160.018463 0.0011529784444393113 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3106 174.880981 0.0010098294531136493 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3107 174.956131 0.0024220387848543526 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3108 176.072159 0.004266326151744464 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3109 189.016937 0.23304579345010945 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3110 192.045914 0.0017867247796874424 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3111 195.935303 0.001106483791934189 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3112 205.99321 0.0014083307375011578 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3113 214.011902 0.001575976386008369 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3114 220.04068 0.001269159635583244 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3115 222.570877 0.0011644073089733988 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3116 240.047104 0.04985716127369274 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3117 240.053329 0.001746383384544044 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3118 241.993011 0.001764587324857966 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3119 255.990158 0.0017249872843585802 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3120 258.313202 0.0012571285581333496 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3121 259.468933 0.0011177527486583498 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3122 260.052673 0.04386522612279474 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3123 279.051605 0.005501380503172488 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3124 280.059143 0.0017910691842201786 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3125 281.987335 0.0019281639024828327 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3126 300.611328 0.0010178579719349618 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3127 301.994171 0.0013833184100148332 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3128 320.111267 0.0017671303616081367 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3129 321.981445 0.0016165937503575538 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3130 322.011566 0.0017893861955382024 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3131 322.106171 0.3382088390989189 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3132 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3133 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3134 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3135 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3136 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3137 SMILES=CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3138 INCHI=InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3139 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3140 SCANS=582 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3141 COMPOUND_NAME=Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3142 ADDUCT=M+FA-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3143 PRECURSOR_MZ=397.213 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3144 PARENT_MASS=398.2202764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3145 INCHIKEY=QYPNKSZPJQQLRK-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3146 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3147 INSTRUMENT_TYPE=-Maxis HD qTOF |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3148 FILE_NAME=Pesticide_mix4_BA4_01_8705.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3149 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3150 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3151 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3152 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3153 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3154 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3155 SPECTRUM_ID=CCMSLIB00001058354 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3156 75.623543 0.011276075925577899 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3157 105.074944 0.011933847021236609 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3158 129.142441 0.009302762638601766 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3159 130.926895 0.011182108626198083 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3160 148.275497 0.021988348054876903 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3161 148.784241 0.02903589550836309 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3162 148.905792 0.011182108626198083 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3163 149.059143 0.9507611351249765 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3164 150.060501 0.011933847021236609 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3165 204.139206 0.01869949257658335 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3166 294.136505 0.017196015786506296 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3167 349.465271 0.02180041345611727 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3168 349.623169 0.024995301635031008 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3169 351.016052 0.014564931403871453 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3170 351.207153 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3171 352.167999 0.016726179289607217 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3172 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3173 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3174 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3175 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3176 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3177 SMILES=C1=C(C=NC(=C1Cl)NC2=C(C=C(C(=C2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3178 INCHI=InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3179 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3180 SCANS=628 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3181 COMPOUND_NAME=Pesticide4_Fluazinam_C13H4Cl2F6N4O4_2-Pyridinamine, 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3182 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3183 PRECURSOR_MZ=462.944 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3184 PARENT_MASS=463.9512764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3185 INCHIKEY=UZCGKGPEKUCDTF-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3186 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3187 INSTRUMENT_TYPE=-Maxis HD qTOF |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3188 FILE_NAME=Pesticide_mix4_BA4_01_8705.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3189 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3190 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3191 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3192 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3193 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3194 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3195 SPECTRUM_ID=CCMSLIB00001058357 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3196 123.047623 0.0068174260059860325 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3197 130.992355 0.009699589845915088 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3198 155.768143 0.003879835938366035 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3199 184.581833 0.007039130916749806 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3200 201.031723 0.008868196430550937 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3201 202.817169 0.005708901452167165 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3202 204.347488 0.003491852344529431 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3203 206.870407 0.012027491408934709 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3204 222.141113 0.005154639175257732 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3205 232.208725 0.01618445848575546 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3206 237.440399 0.009477884935151313 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3207 274.009949 0.010142999667442634 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3208 304.974701 0.008868196430550937 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3209 306.973755 0.004544950670657355 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3210 311.170074 0.005431770313712449 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3211 334.97818 0.029154195765436205 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3212 337.96521 0.008868196430550937 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3213 339.973846 0.013690278239663008 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3214 353.936432 0.00908990134131471 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3215 353.98761 0.00809222924287773 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3216 365.937592 0.013080589735062632 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3217 366.956696 0.004600376898348298 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3218 368.967621 0.007371688282895466 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3219 369.950836 0.03946347411595167 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3220 373.958344 0.005376344086021506 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3221 377.986816 0.006429442412149429 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3222 379.966064 0.04051657244207959 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3223 381.987488 0.013690278239663008 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3224 385.940369 0.013856556922735838 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3225 386.958038 0.03824409710675091 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3226 392.99173 0.012748032368916971 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3227 397.97818 0.37667664338765106 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3228 415.942413 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3229 416.955811 0.00809222924287773 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3230 426.578033 0.0095887373905332 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3231 426.960419 0.010808114399733955 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3232 462.945862 0.32174925174592617 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3233 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3234 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3235 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3236 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3237 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3238 SMILES=CC1=CC(=NC(=N1)N)C |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3239 INCHI=InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3240 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3241 SCANS=1805 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3242 COMPOUND_NAME=Pesticide4_Pyrimethanil_C12H13N3_2-Pyrimidinamine, 4,6-dimethyl- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3243 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3244 PRECURSOR_MZ=341.026 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3245 PARENT_MASS=342.0332764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3246 INCHIKEY=IDQNBVFPZMCDDN-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3247 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3248 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3249 FILE_NAME=Pesticide_Mix4_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3250 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3251 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3252 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3253 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3254 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3255 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3256 SPECTRUM_ID=CCMSLIB00001058358 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3257 70.242233 0.004046220026657123 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3258 72.313835 0.0036126908886436574 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3259 76.562538 0.0035267578038536895 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3260 80.038231 0.003878023686305731 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3261 80.955841 0.0033996255149876886 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3262 92.99556 0.05073663943973091 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3263 96.061867 0.004279212221844249 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3264 103.682373 0.005115055969015902 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3265 108.990814 0.014529621359929157 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3266 111.996147 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3267 112.985802 0.007981064351314468 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3268 114.233383 0.0048359472903756195 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3269 116.995903 0.006669132124494424 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3270 118.200378 0.004121673931127537 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3271 121.382072 0.0039031991615349356 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3272 123.439339 0.003925668150619114 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3273 128.721207 0.003786112229698633 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3274 128.995926 0.004335473748337072 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3275 130.897537 0.003633565314721073 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3276 141.091019 0.003904215710944974 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3277 142.992889 0.008261984691816274 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3278 144.916595 0.004241554408138167 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3279 146.824539 0.00421411573383378 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3280 154.642181 0.004191399292079344 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3281 154.992996 0.031062430817844527 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3282 155.986099 0.20472043650526264 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3283 166.993057 0.01605090301300183 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3284 169.027176 0.0040181580081536305 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3285 170.987793 0.005753243028967213 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3286 178.992813 0.00707609177119497 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3287 186.999069 0.0054767206477571795 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3288 190.169617 0.005081685415488853 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3289 190.993164 0.006320800465725271 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3290 192.989578 0.009519439863390202 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3291 194.987915 0.0059387389009209176 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3292 197.002365 0.014711691679212876 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3293 204.989304 0.10592000420322183 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3294 205.008926 0.015333608358130536 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3295 205.069504 0.005164727244481072 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3296 206.987442 0.007615902412080463 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3297 207.005814 0.0040273452211166795 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3298 210.314255 0.004365047195769075 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3299 212.997665 0.022998664688066345 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3300 214.99379 0.02288201630495438 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3301 216.989792 0.12769262918282326 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3302 217.009598 0.005940360267211799 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3303 221.00206 0.006425555950212597 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3304 222.999863 0.007404978499462118 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3305 224.861664 0.019047866379909385 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3306 224.996048 0.006266135077384037 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3307 228.022537 0.07138398174185323 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3308 228.989792 0.017135402156796174 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3309 229.07692 0.0038883574626822365 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3310 232.231781 0.004186781858304542 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3311 232.984711 0.00680915415917373 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3312 233.003265 0.022016454506891114 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3313 234.99884 0.004663630758485137 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3314 236.995789 0.07212062875519033 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3315 240.991867 0.025125595001740268 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3316 241.008728 0.009270590607754474 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3317 244.984909 0.005828739100839332 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3318 246.818268 0.004166353843764581 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3319 250.994583 0.015824572389334404 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3320 251.075699 0.025495182504033605 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3321 252.990311 0.1060825267557039 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3322 254.98671 0.14232579878201732 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3323 255.006226 0.006504870018215266 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3324 256.984711 0.008184866078750163 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3325 257.002289 0.01762138745215258 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3326 260.980011 0.018908489741456775 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3327 260.998291 0.03343845625176859 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3328 261.015015 0.004094927145644318 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3329 268.851044 0.008675791493083701 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3330 269.265472 0.0043748955564071 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3331 271.000549 0.009153205418371701 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3332 271.126495 0.003689889098167669 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3333 272.979034 0.017323324371513956 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3334 272.995911 0.05802105384932709 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3335 273.016479 0.0052582277510880345 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3336 276.181122 0.0038796222000855854 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3337 280.984985 0.12256968900712563 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3338 281.003906 0.034629677809876545 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3339 281.021881 0.006800589890168068 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3340 283.048096 0.004977228588789716 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3341 291.247559 0.004554830327901812 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3342 292.984375 0.01676499196410584 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3343 293.002228 0.008510662953861015 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3344 300.99115 0.1295600750437378 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3345 301.010559 0.03399724887259794 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3346 307.725769 0.0038743719712427097 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3347 312.24765 0.004242752215402623 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3348 312.841217 0.006311556521726372 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3349 313.827637 0.0039011967780390026 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3350 320.978027 0.08003877392053231 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3351 320.99704 0.11661597996849342 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3352 321.017731 0.008960083818420323 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3353 340.984375 0.04103769979012793 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3354 341.003387 0.09664479576145082 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3355 341.026062 0.5513439114290986 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3356 353.245911 0.004487744070465058 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3357 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3358 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3359 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3360 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3361 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3362 SMILES=C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3363 INCHI=InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+ |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3364 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3365 SCANS=630 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3366 COMPOUND_NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3367 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3368 PRECURSOR_MZ=505.11 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3369 PARENT_MASS=506.1172764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3370 INCHIKEY=MIFOMMKAVSCNKQ-QNKGDIEWSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3371 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3372 INSTRUMENT_TYPE=-Maxis HD qTOF |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3373 FILE_NAME=Pesticide_mix4_BA4_01_8705.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3374 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3375 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3376 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3377 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3378 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3379 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3380 SPECTRUM_ID=CCMSLIB00001058362 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3381 83.74292 0.003938715666371697 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3382 102.032654 0.010358648690854198 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3383 112.098534 0.001891277566671872 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3384 112.533958 0.0032099665122412506 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3385 115.0317 0.004285739073100481 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3386 116.034981 0.0029323477868582236 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3387 116.060135 0.003244668852914129 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3388 117.044144 0.013794180417469158 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3389 137.017044 0.004823625353530096 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3390 141.043777 0.030451303940450782 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3391 145.858398 0.0015442541599430882 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3392 146.022079 0.0029323477868582236 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3393 148.485184 0.002758836083493832 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3394 149.258011 0.003522287578297156 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3395 153.889435 0.0028455919351760275 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3396 156.72261 0.0014748494785973313 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3397 157.023895 0.0053788628042961495 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3398 163.945999 0.002411812676765048 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3399 165.329651 0.001249284264223622 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3400 171.042923 0.003990769177381014 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3401 171.687454 0.0020647892700362638 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3402 174.15062 0.0011451772422049868 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3403 176.032547 0.0031058594902226154 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3404 199.045044 0.008085645376780665 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3405 214.064865 0.014574983082608921 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3406 218.055832 0.003400829385942082 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3407 232.062515 0.0047889230128572175 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3408 234.066772 0.005448267485641907 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3409 242.071152 0.00215154512171846 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3410 253.069016 0.0015442541599430882 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3411 272.086975 0.013343049988721739 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3412 274.090302 0.01735117033643919 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3413 275.088989 0.0029149966165217846 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3414 282.086853 0.007703919629379001 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3415 285.065704 0.0434299793521073 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3416 288.346375 0.00107577256085923 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3417 299.648041 0.0022903544844099736 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3418 300.0755 0.008935852723266184 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3419 301.179138 0.0019433310776811896 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3420 301.355377 0.0017177658633074802 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3421 301.846741 0.003956066836708136 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3422 301.900513 0.002533270869120122 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3423 302.09201 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3424 302.739441 0.002498568528447244 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3425 302.950592 0.0016830635226346017 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3426 303.084625 0.002880294275848906 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3427 304.971924 0.00107577256085923 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3428 305.46405 0.001700414692971041 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3429 328.071594 0.029167317335554284 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3430 369.12738 0.0033140735342598857 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3431 387.917145 0.001006367879513473 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3432 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3433 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3434 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3435 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3436 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3437 SMILES=C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3438 INCHI=InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3439 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3440 SCANS=1872 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3441 COMPOUND_NAME=Pesticide4_Boscalid_C18H12Cl2N2O_3-Pyridinecarboxamide, 2-chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3442 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3443 PRECURSOR_MZ=367.203 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3444 PARENT_MASS=368.21027645199075 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3445 INCHIKEY=WYEMLYFITZORAB-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3446 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3447 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3448 FILE_NAME=Pesticide_Mix4_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3449 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3450 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3451 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3452 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3453 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3454 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3455 SPECTRUM_ID=CCMSLIB00001058363 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3456 75.195053 0.00034873434246125365 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3457 80.251228 0.0004050322712007037 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3458 80.252075 0.0009452186098035424 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3459 80.357712 0.0003610275479255884 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3460 81.410095 0.00035744164971983854 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3461 85.198029 0.00034172848574949273 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3462 87.589439 0.00032302096313172095 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3463 91.663826 0.0003266657835487677 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3464 93.034203 0.0004829527202557297 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3465 95.133377 0.0003358633875844495 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3466 100.706223 0.00038751702154509945 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3467 105.070824 0.11639965654566665 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3468 106.042137 0.0007159391888832336 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3469 112.997765 0.003827008682523057 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3470 114.869766 0.000379351145332751 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3471 116.612114 0.0004857796956433179 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3472 117.4114 0.0003247479429229688 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3473 119.379189 0.00033587558229840846 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3474 121.029228 0.0007110571917130906 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3475 121.065804 0.00350012168416486 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3476 122.037323 0.00041775745902923736 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3477 127.019478 0.0003903899644486175 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3478 128.74472 0.00035005502100452304 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3479 131.957581 0.00042492815374778667 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3480 133.399933 0.00046584605116990296 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3481 133.724609 0.0003451138355362265 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3482 146.024979 0.005855514929262132 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3483 146.836746 0.0003617811902422993 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3484 148.077011 0.0022424342806699727 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3485 149.011093 0.0028783478900479315 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3486 149.060715 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3487 149.109055 0.0028077621756132797 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3488 149.202805 0.00034582466323284945 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3489 151.302155 0.00037295544321122955 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3490 154.990677 0.0004923869249898039 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3491 155.993927 0.0005701570103850121 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3492 156.987701 0.018976792363400576 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3493 165.055725 0.016844104019109706 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3494 184.842712 0.00041588733368987937 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3495 189.067444 0.000440571492481179 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3496 194.500015 0.0003728086885294624 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3497 204.13945 0.02382119243323671 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3498 217.311569 0.0005691359955919833 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3499 222.999023 0.0005563880898589319 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3500 227.799805 0.0005070981452812452 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3501 238.994019 0.0004115708149711358 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3502 239.540802 0.0004145528648451491 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3503 240.990036 0.0015495094835067387 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3504 242.600052 0.0004241365215414427 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3505 258.999725 0.00047693045827781427 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3506 278.986359 0.0006292018698281312 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3507 281.129089 0.0008762900119552358 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3508 283.00174 0.0006204487088018576 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3509 292.07193 0.0003676875452522714 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3510 293.210388 0.00041584193584879296 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3511 295.108856 0.0017782158658411853 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3512 303.610962 0.0003737885222578543 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3513 306.982025 0.0015735847033045967 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3514 309.307556 0.000548895735343477 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3515 310.13208 0.004240546231035282 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3516 311.141083 0.010625519968418136 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3517 311.36496 0.0003798810653993256 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3518 314.60022 0.0003667804620045863 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3519 320.340851 0.0003589497701149604 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3520 329.567383 0.0003921409538326855 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3521 340.641022 0.0003774236552460424 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3522 366.982758 0.0005427604916413716 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3523 367.061127 0.0016762121051469446 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3524 367.202942 0.18280083414339404 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3525 393.244843 0.0004609175924336724 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3526 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3527 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3528 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3529 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3530 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3531 SMILES=C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3532 INCHI=InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+ |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3533 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3534 SCANS=613 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3535 COMPOUND_NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3536 ADDUCT=M+Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3537 PRECURSOR_MZ=541.087 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3538 PARENT_MASS=542.0942764519907 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3539 INCHIKEY=MIFOMMKAVSCNKQ-QNKGDIEWSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3540 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3541 INSTRUMENT_TYPE=-Maxis HD qTOF |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3542 FILE_NAME=Pesticide_mix4_BA4_01_8705.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3543 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3544 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3545 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3546 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3547 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3548 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3549 SPECTRUM_ID=CCMSLIB00001058366 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3550 102.037117 0.010345061351772761 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3551 116.036026 0.004569181750389804 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3552 117.044273 0.01206697850993153 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3553 141.045883 0.012405938580435224 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3554 144.272629 0.001328723476374483 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3555 145.022842 0.0011524642397125618 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3556 146.024216 0.0020608772286624636 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3557 148.033066 0.0026438885499288182 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3558 149.167297 0.00177615076943936 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3559 149.584457 0.0016134499355975867 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3560 149.924408 0.0025083045217273404 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3561 152.220535 0.0016134499355975867 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3562 158.021347 0.0026167717442885227 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3563 165.089233 0.0018168259778998034 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3564 171.038208 0.0023184868822452714 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3565 176.022781 0.0016270083384177345 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3566 178.913055 0.003864144803742119 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3567 181.239578 0.0023320452850654192 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3568 199.056732 0.0016676835468781778 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3569 201.039413 0.003240458274015321 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3570 202.992416 0.002223578062504237 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3571 210.956985 0.0014914243102162564 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3572 214.066574 0.004826791403972612 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3573 215.031891 0.0031591078570944345 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3574 232.054443 0.0012473730594535963 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3575 234.082397 0.00931462273744153 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3576 239.011551 0.002277811673784828 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3577 242.070908 0.0019388516032811335 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3578 254.073746 0.005721645990102366 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3579 258.051208 0.0011931394481730052 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3580 268.996338 0.0018981763948206901 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3581 272.089478 0.004053962443224189 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3582 274.093109 0.0044742729306487695 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3583 285.065857 0.03374686461934784 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3584 299.768066 0.0017354755609789167 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3585 300.07663 0.006901227035455223 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3586 301.091949 0.0029421734119720695 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3587 301.527618 0.0026981221612094094 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3588 301.808105 0.0014371906989356653 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3589 301.927643 0.0011931394481730052 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3590 302.09201 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3591 302.159241 0.003376042302216799 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3592 303.086914 0.00520642668293675 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3593 304.815948 0.0013422818791946308 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3594 328.075439 0.026628703138770252 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3595 337.003784 0.0012473730594535963 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3596 362.123932 0.0020744356314826113 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3597 370.968048 0.0021286692427632025 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3598 371.122345 0.002101552437122907 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3599 371.821289 0.001138905836892414 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3600 372.004761 0.0017083587553386212 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3601 400.467987 0.003254016676835469 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3602 415.023926 0.002155786048403498 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3603 416.977631 0.003633651955799607 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3604 419.983673 0.0016405667412378823 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3605 435.003296 0.0021422276455833503 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3606 440.013092 0.0025083045217273404 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3607 454.02179 0.0016134499355975867 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3608 455.00882 0.0013829570876550742 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3609 473.026672 0.002467629313266897 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3610 479.983398 0.001260931462273744 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3611 505.071136 0.002155786048403498 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3612 505.115387 0.025449122093417396 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3613 541.044373 0.0014914243102162564 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3614 541.090271 0.002101552437122907 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3615 541.571838 0.0020066436173818724 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3616 630.732971 0.0015049827130364042 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3617 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3618 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3619 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3620 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3621 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3622 SMILES=CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3623 INCHI=InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3624 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3625 SCANS=1776 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3626 COMPOUND_NAME=Pesticide4_Triadimefon_C14H16ClN3O2_2-Butanone, 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3627 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3628 PRECURSOR_MZ=300.057 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3629 PARENT_MASS=301.0642764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3630 INCHIKEY=WURBVZBTWMNKQT-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3631 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3632 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3633 FILE_NAME=Pesticide_Mix4_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3634 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3635 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3636 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3637 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3638 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3639 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3640 SPECTRUM_ID=CCMSLIB00001058367 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3641 70.302773 0.009113520904574405 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3642 70.630943 0.0006975942478525429 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3643 73.378426 0.0006828327090084065 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3644 75.110245 0.0006843435914995349 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3645 76.015495 0.0007080696081530409 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3646 77.430061 0.0006796745239942052 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3647 78.33577 0.0007561328032908562 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3648 84.750015 0.000838871992220636 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3649 86.16243 0.0007224522721303078 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3650 89.369507 0.0007753798925034834 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3651 91.468521 0.000684891867306324 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3652 91.604546 0.000726141736076828 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3653 97.198883 0.0006663855331452617 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3654 98.191048 0.0008864870688078279 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3655 99.938492 0.0007247326791794727 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3656 101.496422 0.0007118238347293466 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3657 108.990799 0.0008277462608671108 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3658 118.232361 0.0008083538574757926 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3659 130.620239 0.0006909881198084536 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3660 138.983185 0.0014206527995694331 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3661 155.986084 0.0012147108726806017 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3662 159.380981 0.0007460662909344567 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3663 164.758972 0.0007393544569318564 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3664 166.978302 0.006904807910572939 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3665 167.986237 0.011686091955601064 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3666 174.959946 0.007716029322513254 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3667 176.523972 0.0007284134484782243 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3668 180.99411 0.0013224727339293365 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3669 182.220261 0.000680363832424695 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3670 182.973282 0.004271510087509624 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3671 185.084991 0.009180368818254923 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3672 187.94249 0.0009515783611021935 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3673 188.227539 0.0007752359835868245 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3674 191.996048 0.0016656555762499207 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3675 194.001831 0.0017441194253497705 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3676 195.009872 0.009484150673795466 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3677 200.108551 0.0008908047572285152 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3678 201.947021 0.02493987284406483 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3679 202.950455 0.028148810393896755 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3680 207.009308 0.0007549701539389471 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3681 212.002289 0.0008314434855431065 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3682 212.071854 0.0038365134572063042 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3683 213.080231 0.009712828175065287 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3684 213.215988 0.0007542637192884957 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3685 218.782883 0.0007962159428457352 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3686 219.991135 0.0013143802113456 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3687 220.017441 0.0014997658797281498 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3688 221.025421 0.03729030770004397 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3689 223.119904 0.0008075695458781196 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3690 228.103424 0.0029097656224073526 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3691 233.988068 0.0010848315572306528 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3692 234.203796 0.003532073807496914 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3693 239.996872 0.0011682067313640756 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3694 248.04866 0.01518744738399429 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3695 249.056717 0.15893222762230513 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3696 256.097961 0.0007783751657752927 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3697 260.00293 0.0013478809741962596 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3698 263.964691 0.001432829517846869 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3699 264.068451 0.005509406930917861 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3700 264.079651 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3701 264.192657 0.0011544640666852736 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3702 266.899567 0.0009746813731394082 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3703 279.990234 0.0018297596188034913 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3704 280.010223 0.0012638808552641765 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3705 299.916656 0.0012320609765337955 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3706 299.980713 0.0007975677303826119 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3707 300.057068 0.8553478948404714 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3708 300.192749 0.001056112594153995 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3709 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3710 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3711 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3712 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3713 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3714 SMILES=C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3715 INCHI=InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+ |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3716 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3717 SCANS=655 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3718 COMPOUND_NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3719 ADDUCT=M+FA-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3720 PRECURSOR_MZ=551.116 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3721 PARENT_MASS=552.1232764519907 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3722 INCHIKEY=MIFOMMKAVSCNKQ-QNKGDIEWSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3723 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3724 INSTRUMENT_TYPE=-Maxis HD qTOF |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3725 FILE_NAME=Pesticide_mix4_BA4_01_8705.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3726 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3727 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3728 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3729 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3730 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3731 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3732 SPECTRUM_ID=CCMSLIB00001058373 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3733 102.035988 0.002069732365990334 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3734 116.038025 0.012297292834102143 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3735 117.044464 0.009732145806039654 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3736 141.045273 0.0023779903779463413 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3737 144.585495 0.0028954234694439245 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3738 146.921158 0.003104598548985501 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3739 150.472549 0.002455054880935343 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3740 152.028793 0.002234870586681052 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3741 152.613739 0.001563308489205465 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3742 155.048813 0.002455054880935343 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3743 156.051834 0.0038642343641628043 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3744 162.062134 0.0031816630519745028 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3745 171.039276 0.003842215934737375 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3746 171.638626 0.004271575308533242 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3747 199.045197 0.012759679852036155 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3748 213.062531 0.0017614743540343267 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3749 214.061386 0.0034128565609415082 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3750 232.078674 0.0016734006363326103 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3751 234.072418 0.007882597734303613 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3752 242.078552 0.0037431330023229444 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3753 247.066757 0.0016734006363326103 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3754 252.058212 0.002333953519095483 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3755 254.079865 0.003655059284621228 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3756 255.08194 0.0014091794832274613 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3757 262.073181 0.0035669855669195117 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3758 264.043976 0.0015522992744927504 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3759 270.068909 0.0017945019981724705 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3760 272.069672 0.0040073541554280934 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3761 274.082092 0.011493620160073981 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3762 275.094208 0.0028403773958803518 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3763 284.068787 0.0013871610538020323 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3764 285.063721 0.029152400559268106 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3765 285.885254 0.0025651470280624884 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3766 300.053406 0.0015192716303546068 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3767 300.113434 0.0018715665011614722 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3768 300.612701 0.0017504651393216123 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3769 300.948212 0.0012660596919621724 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3770 301.079376 0.0021247784395539066 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3771 301.735168 0.0020587231512776195 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3772 301.885315 0.0018605572864487576 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3773 302.091614 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3774 303.087006 0.001299087336100316 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3775 328.034698 0.0018385388570233286 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3776 328.072876 0.037332247090815014 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3777 335.006317 0.001442207127365605 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3778 388.991577 0.0012330320478240288 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3779 405.005676 0.0011449583301223125 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3780 407.023987 0.0021247784395539066 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3781 444.96582 0.0023229443043827685 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3782 450.012756 0.0019045941452996158 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3783 466.993988 0.001200004403685885 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3784 471.021942 0.002135787654266621 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3785 472.998688 0.0019816586482886175 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3786 505.11972 0.015589048033203792 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3787 775.556824 0.0021688152984047646 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3788 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3789 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3790 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3791 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3792 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3793 SMILES=CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3794 INCHI=InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3795 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3796 SCANS=701 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3797 COMPOUND_NAME=Pesticide4_Avermectin B1b_C48H72O14_(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3798 ADDUCT=M+FA-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3799 PRECURSOR_MZ=917.49 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3800 PARENT_MASS=918.4972764519907 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3801 INCHIKEY=RRZXIRBKKLTSOM-XPNPUAGNSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3802 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3803 INSTRUMENT_TYPE=-Maxis HD qTOF |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3804 FILE_NAME=Pesticide_mix4_BA4_01_8705.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3805 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3806 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3807 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3808 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3809 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3810 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3811 SPECTRUM_ID=CCMSLIB00001058377 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3812 81.038612 0.00826207534088283 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3813 83.0495 0.01398197365380171 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3814 83.810188 0.011208689623295586 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3815 84.02314 0.0387681996764502 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3816 85.029549 0.06286110469147216 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3817 96.017845 0.015830829674139128 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3818 99.2379 0.008204298590247284 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3819 108.992432 0.009648717356135891 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3820 110.038795 0.00935983360295817 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3821 119.051979 0.01750635544256991 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3822 121.028343 0.011324243124566674 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3823 123.039864 0.010573145366304599 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3824 131.0466 0.009590940605500347 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3825 137.054504 0.012133117633464294 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3826 137.09227 0.008782066096602727 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3827 147.041702 0.009879824358678069 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3828 154.050919 0.00907094984978045 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3829 155.06163 0.009417610353593713 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3830 159.038528 0.013866420152530621 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3831 165.017548 0.008897619597873815 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3832 170.072891 0.010688698867575688 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3833 171.078308 0.012190894384099838 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3834 179.070099 0.011959787381557662 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3835 179.263229 0.023284030506124334 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3836 180.987061 0.009764270857406979 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3837 183.079575 0.009302056852322625 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3838 184.055054 0.009244280101687081 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3839 188.084488 0.009302056852322625 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3840 188.696671 0.014848624913334874 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3841 197.102463 0.023399584007395426 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3842 200.131882 0.007164317078807488 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3843 217.122101 0.013519759648717357 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3844 223.077896 0.04749248902241738 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3845 227.030716 0.007915414837069564 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3846 227.070862 0.00907094984978045 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3847 227.116226 0.011728680379015484 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3848 229.108063 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3849 230.11586 0.029408366073492027 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3850 231.80249 0.007510977582620753 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3851 235.111298 0.010226484862491333 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3852 236.994629 0.009648717356135891 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3853 243.098846 0.009822047608042523 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3854 243.14035 0.012248671134735382 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3855 251.137619 0.009995377859949157 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3856 255.128128 0.0331638548648024 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3857 260.114197 0.010342038363762423 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3858 266.982697 0.012653108389184192 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3859 271.135803 0.01288421539172637 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3860 271.226715 0.017679685694476543 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3861 291.182281 0.007684307834527386 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3862 315.209686 0.011208689623295586 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3863 317.203918 0.01773746244511209 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3864 319.170013 0.012941992142361913 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3865 323.213409 0.011035359371388952 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3866 328.983185 0.007279870580078576 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3867 334.187195 0.009013173099144903 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3868 342.971558 0.015426392419690316 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3869 345.15274 0.023688467760573144 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3870 361.182831 0.00583545181418997 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3871 363.158142 0.009706494106771435 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3872 364.166901 0.007164317078807488 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3873 364.916046 0.008030968338340652 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3874 384.003693 0.008377628842153918 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3875 384.1073 0.006008782066096603 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3876 390.980255 0.006990986826900855 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3877 394.976196 0.008435405592789462 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3878 397.220001 0.009475387104229259 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3879 399.23175 0.01698636468685001 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3880 412.638062 0.009590940605500347 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3881 426.006653 0.005893228564825514 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3882 429.198883 0.005662121562283337 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3883 431.243622 0.0068754333256297664 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3884 443.224274 0.13444649872891148 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3885 444.229187 0.01669748093367229 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3886 455.285706 0.012133117633464294 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3887 477.553711 0.006182112318003236 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3888 483.281647 0.009764270857406979 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3889 484.996582 0.010746475618211232 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3890 490.006409 0.009533163854864803 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3891 497.020172 0.012595331638548648 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3892 504.985321 0.009706494106771435 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3893 511.22757 0.007568754333256298 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3894 511.285522 0.03680379015484169 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3895 521.330811 0.011208689623295586 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3896 529.296509 0.15478391495262306 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3897 530.295105 0.0068176565749942224 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3898 530.441101 0.007048763577536399 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3899 531.004517 0.00855095909406055 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3900 533.015259 0.006759879824358678 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3901 540.984558 0.01611971342731685 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3902 544.996399 0.013924196903166167 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3903 547.289551 0.030448347584931822 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3904 551.979858 0.005777675063554426 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3905 562.986694 0.012653108389184192 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3906 565.314514 0.04957245204529697 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3907 566.312561 0.007915414837069564 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3908 575.266602 0.021377397735151377 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3909 576.252747 0.006008782066096603 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3910 594.993652 0.011150912872660042 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3911 655.336853 0.00907094984978045 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3912 665.01239 0.008204298590247284 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3913 670.976868 0.010110931361220245 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3914 689.002808 0.00895539634850936 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3915 750.38446 0.00583545181418997 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3916 759.411133 0.02605731453663046 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3917 761.447632 0.01288421539172637 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3918 761.480957 0.021897388490871274 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3919 762.444092 0.007453200831985209 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3920 793.01532 0.00543101455974116 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3921 798.985901 0.009417610353593713 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3922 811.009766 0.00785763808643402 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3923 827.496216 0.046856944765426393 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3924 828.503235 0.01045759186503351 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3925 835.466858 0.18881442107695864 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3926 836.47522 0.09775826207534088 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3927 852.253479 0.006528772821816501 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3928 853.022217 0.01207534088282875 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3929 853.476135 0.22868037901548416 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3930 854.469482 0.03431938987751329 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3931 856.994019 0.0067021030737231336 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3932 871.493652 0.08088745088976196 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3933 872.478088 0.009995377859949157 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3934 917.150146 0.007048763577536399 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3935 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3936 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3937 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3938 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3939 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3940 SMILES=CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3941 INCHI=InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3942 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3943 SCANS=1980 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3944 COMPOUND_NAME=Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3945 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3946 PRECURSOR_MZ=351.208 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3947 PARENT_MASS=352.2152764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3948 INCHIKEY=QYPNKSZPJQQLRK-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3949 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3950 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3951 FILE_NAME=Pesticide_Mix4_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3952 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3953 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3954 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3955 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3956 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3957 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3958 SPECTRUM_ID=CCMSLIB00001058380 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3959 70.368591 0.00034719746899533496 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3960 70.470612 0.0003295308964817817 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3961 71.344765 0.00035322662757449877 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3962 73.040642 0.000408890978029771 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3963 73.50827 0.0003640756026906566 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3964 76.884438 0.0004674781363989433 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3965 77.077919 0.0003968350986050003 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3966 77.78495 0.00045226006338687145 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3967 83.42569 0.0004225381739861976 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3968 86.917831 0.0003836296579004549 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3969 87.286789 0.00042537727379768906 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3970 88.063332 0.00037150687198036375 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3971 94.156746 0.0003852830054219136 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3972 95.025871 0.00041639515439561653 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3973 98.324776 0.0003976816680355032 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3974 98.521584 0.00037516658871992195 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3975 105.071098 0.12645830435452837 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3976 105.07312 0.0010044646757616398 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3977 105.100716 0.00044033255887117036 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3978 105.308235 0.00046011309850561155 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3979 111.267265 0.000859944062086368 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3980 116.090698 0.0003979970735599393 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3981 122.037651 0.000701287280120477 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3982 123.079117 0.0004115077188207324 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3983 145.077225 0.00142446452905944 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3984 148.077026 0.002147250540109879 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3985 149.012497 0.0035659027565650577 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3986 149.061142 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3987 149.1082 0.0013413575348246829 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3988 149.111221 0.0016455982333675612 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3989 154.775864 0.0004140964818892294 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3990 163.083923 0.0004098338568016017 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3991 170.653168 0.00038937783927322345 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3992 189.067413 0.005322291363741345 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3993 196.187866 0.0004144963080970474 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3994 196.198288 0.000488357457383587 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3995 196.891571 0.0004078552402793855 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3996 201.272202 0.0004456758135616276 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3997 204.139603 0.0045526466670604325 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3998 208.560486 0.0004994397425706665 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
3999 209.974686 0.0007341647624503507 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4000 217.371613 0.0004224569786390076 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4001 240.857025 0.00046650364207412944 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4002 275.067902 0.0005019921271227558 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4003 277.135895 0.0005486973478892127 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4004 284.288635 0.0004285341043634841 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4005 288.231354 0.0004426123295479813 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4006 294.129333 0.0007265490503029554 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4007 294.137695 0.014915636538156819 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4008 295.144928 0.015637395999853452 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4009 306.781891 0.0005040400878546478 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4010 309.308868 0.0005383785240883092 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4011 351.208069 0.17101346180861693 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4012 353.668152 0.0004474564109168557 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4013 357.565826 0.00043361145832125213 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4014 373.847748 0.000387624882110189 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4015 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4016 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4017 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4018 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4019 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4020 SMILES=CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4021 INCHI=InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+ |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4022 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4023 SCANS=723 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4024 COMPOUND_NAME=Pesticide4_Doramectin_C50H74O14_Dectomax |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4025 ADDUCT=M+FA-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4026 PRECURSOR_MZ=943.506 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4027 PARENT_MASS=944.5132764519907 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4028 INCHIKEY=QLFZZSKTJWDQOS-LHBWCTOLSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4029 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4030 INSTRUMENT_TYPE=-Maxis HD qTOF |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4031 FILE_NAME=Pesticide_mix4_BA4_01_8705.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4032 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4033 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4034 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4035 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4036 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4037 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4038 SPECTRUM_ID=CCMSLIB00001058382 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4039 83.048401 0.01205196431366411 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4040 84.022591 0.09931131632493348 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4041 85.029709 0.07473783064642354 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4042 97.065849 0.031851619971826575 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4043 100.933273 0.021990921897010487 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4044 105.823967 0.007747691344498356 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4045 107.052368 0.033338550633902016 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4046 108.290024 0.009156362498043512 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4047 109.029823 0.08279856002504304 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4048 110.038719 0.019408358115511035 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4049 111.045212 0.061042416653623414 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4050 113.022507 0.022538738456722492 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4051 115.918167 0.01979965565816247 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4052 116.92897 0.08835498513069338 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4053 118.618073 0.009312881515104085 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4054 121.022827 0.009391141023634371 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4055 123.080002 0.04241665362341524 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4056 125.06662 0.024495226169979654 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4057 131.08374 0.010095476600406949 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4058 133.33197 0.025512599780873377 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4059 134.035446 0.011973704805133824 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4060 135.03952 0.0530599467835342 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4061 137.058182 0.03599937392393176 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4062 145.102448 0.00813898888714979 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4063 146.069809 0.017843167944905307 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4064 147.111206 0.012443261856315542 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4065 149.066071 0.011347628736891532 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4066 149.097961 0.040147127876036935 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4067 151.039429 0.012130223822194397 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4068 153.052826 0.040616684927218656 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4069 159.079727 0.024495226169979654 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4070 161.058533 0.027234308968539678 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4071 165.981827 0.017451870402253874 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4072 169.104568 0.022069181405540775 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4073 171.11676 0.010408514634528096 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4074 183.117905 0.017686648927844734 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4075 185.05719 0.01400845202692127 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4076 185.106812 0.010486774143058382 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4077 197.097488 0.03959931131632494 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4078 199.123413 0.011738926279542964 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4079 201.051956 0.010017217091876663 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4080 211.115005 0.026373454374706527 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4081 214.061264 0.024182188135858505 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4082 214.098923 0.011425888245421819 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4083 216.120178 0.029660353732978557 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4084 217.12233 0.01400845202692127 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4085 223.075851 0.03959931131632494 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4086 224.081039 0.009938957583346376 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4087 225.092972 0.028721239630615118 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4088 229.108185 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4089 229.361267 0.013460635467209266 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4090 230.112228 0.04539051494756613 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4091 234.982635 0.01252152136484583 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4092 237.148148 0.021364845828768197 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4093 237.994904 0.010408514634528096 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4094 241.090408 0.05047738300203475 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4095 241.159088 0.011660666771012677 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4096 242.095642 0.009547660040694945 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4097 249.02211 0.018312724996087024 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4098 254.123825 0.012834559398966975 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4099 254.984344 0.024651745187040226 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4100 255.126999 0.00813898888714979 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4101 258.878143 0.022695257473783065 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4102 260.103455 0.027860385036781968 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4103 260.980438 0.011895445296603538 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4104 261.1091 0.020034434183753325 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4105 263.255615 0.011817185788073252 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4106 281.012451 0.016356237282829863 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4107 309.185333 0.016982313351072156 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4108 317.158752 0.010173736108937235 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4109 320.997498 0.011504147753952105 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4110 329.208252 0.031616841446235715 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4111 330.132904 0.009312881515104085 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4112 337.138214 0.012130223822194397 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4113 342.988556 0.010173736108937235 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4114 345.145752 0.061668492721865704 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4115 348.987946 0.019643136641101892 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4116 352.009735 0.009704179057755518 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4117 354.994385 0.013695413992800125 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4118 361.17746 0.030129910784160274 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4119 380.995941 0.007356393801846924 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4120 381.230774 0.02394740961026765 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4121 392.998291 0.021756143371419626 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4122 399.23111 0.019017060572859602 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4123 400.986755 0.016043199248708718 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4124 402.981812 0.022460478948192204 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4125 410.967407 0.011504147753952105 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4126 412.835083 0.00853028642980122 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4127 413.174438 0.009938957583346376 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4128 420.028381 0.014164971043981844 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4129 421.587952 0.010173736108937235 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4130 431.228394 0.013069337924557833 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4131 432.159943 0.012912818907497261 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4132 432.270142 0.010878071685709813 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4133 432.962128 0.00813898888714979 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4134 443.21991 0.1822663953670371 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4135 454.971802 0.021364845828768197 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4136 481.193146 0.01033025512599781 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4137 503.263672 0.011660666771012677 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4138 517.017151 0.011425888245421819 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4139 518.003296 0.01886054155579903 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4140 529.327332 0.01619971826576929 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4141 537.289612 0.009469400532164657 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4142 543.969788 0.014791047112224134 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4143 544.97644 0.010408514634528096 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4144 548.956604 0.01033025512599781 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4145 554.855591 0.020973548286116764 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4146 555.323181 0.0946157458131163 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4147 556.308716 0.03177336046329629 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4148 556.420227 0.01533886367193614 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4149 560.965454 0.016043199248708718 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4150 562.975159 0.015495382688996712 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4151 573.316711 0.04539051494756613 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4152 575.268738 0.09195492252308655 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4153 577.987427 0.010878071685709813 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4154 591.337036 0.040616684927218656 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4155 592.328796 0.02433870715291908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4156 600.987671 0.011738926279542964 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4157 623.348999 0.007512912818907497 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4158 635.513306 0.011504147753952105 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4159 653.96405 0.013069337924557833 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4160 655.367065 0.016825794334011584 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4161 661.897278 0.017451870402253874 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4162 667.353271 0.021677883862889342 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4163 679.001404 0.01205196431366411 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4164 720.014954 0.008921583972452653 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4165 735.396667 0.010643293160118954 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4166 749.393311 0.013773673501330411 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4167 766.98053 0.01643449679136015 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4168 767.443237 0.0172953513851933 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4169 770.983887 0.011817185788073252 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4170 780.987976 0.008608545938331507 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4171 785.048157 0.009469400532164657 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4172 785.421509 0.03224291751447801 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4173 786.410034 0.009078102989513226 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4174 787.452026 0.009156362498043512 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4175 788.454163 0.013460635467209266 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4176 796.950684 0.022773516982313353 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4177 798.982178 0.007747691344498356 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4178 805.997986 0.026451713883236812 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4179 826.951294 0.011034590702770387 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4180 836.427917 0.017843167944905307 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4181 837.054321 0.009625919549225231 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4182 843.050598 0.008765064955392081 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4183 843.454956 0.011660666771012677 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4184 853.519104 0.05172953513851933 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4185 854.523315 0.02543434027234309 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4186 859.424622 0.007825950853028642 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4187 861.204956 0.0071998747847863516 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4188 861.481567 0.22429175144780092 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4189 862.477539 0.10189388010643294 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4190 879.492065 0.38777586476756926 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4191 879.575623 0.032712474565659726 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4192 880.505493 0.06620754421662232 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4193 880.716797 0.008921583972452653 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4194 897.505188 0.13499765221474408 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4195 898.514465 0.04820785725465644 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4196 900.205872 0.018077946470496164 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4197 942.963074 0.0109563311942401 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4198 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4199 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4200 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4201 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4202 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4203 SMILES=CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4204 INCHI=InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4205 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4206 SCANS=1981 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4207 COMPOUND_NAME=Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4208 ADDUCT=M+Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4209 PRECURSOR_MZ=387.184 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4210 PARENT_MASS=388.1912764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4211 INCHIKEY=QYPNKSZPJQQLRK-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4212 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4213 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4214 FILE_NAME=Pesticide_Mix4_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4215 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4216 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4217 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4218 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4219 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4220 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4221 SPECTRUM_ID=CCMSLIB00001058383 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4222 70.466843 0.017095977150639752 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4223 70.852196 0.012257269268829852 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4224 72.103294 0.010891868160316965 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4225 73.54866 0.012692572123217708 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4226 75.933235 0.01134820854449763 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4227 77.002731 0.013309519557495313 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4228 85.79512 0.012344665708044081 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4229 89.603188 0.012862826510885807 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4230 90.091713 0.01480069884274306 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4231 95.201874 0.013965662136502728 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4232 105.071106 0.06982126112835443 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4233 123.588432 0.014860719011962148 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4234 149.061157 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4235 161.190338 0.015520479193731495 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4236 175.453308 0.014546152657363714 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4237 186.592239 0.013319554061029804 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4238 203.414551 0.013487023803292898 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4239 216.989151 0.015136212355225635 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4240 219.499893 0.016612415606975996 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4241 227.595367 0.014400287149048303 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4242 242.986786 0.01724941861635055 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4243 263.011383 0.015072579470781554 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4244 278.98645 0.01638617146212456 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4245 286.945404 0.014624739593895457 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4246 306.982117 0.022601538741202853 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4247 313.543091 0.014559992851289371 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4248 335.507538 0.015206809299451996 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4249 341.020111 0.013030281595540686 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4250 346.853821 0.014213238153929273 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4251 349.623016 0.01440982701083281 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4252 351.207916 0.6699060825009482 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4253 359.542999 0.016478961325863205 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4254 395.779205 0.014828220453178977 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4255 408.405945 0.014971122998531426 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4256 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4257 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4258 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4259 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4260 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4261 SMILES=C1=C(C=NC(=C1Cl)NC2=C(C=C(C(=C2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4262 INCHI=InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4263 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4264 SCANS=2248 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4265 COMPOUND_NAME=Pesticide4_Fluazinam_C13H4Cl2F6N4O4_2-Pyridinamine, 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4266 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4267 PRECURSOR_MZ=462.944 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4268 PARENT_MASS=463.9512764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4269 INCHIKEY=UZCGKGPEKUCDTF-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4270 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4271 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4272 FILE_NAME=Pesticide_Mix4_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4273 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4274 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4275 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4276 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4277 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4278 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4279 SPECTRUM_ID=CCMSLIB00001058388 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4280 71.38195 0.0017553098695390847 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4281 73.577232 0.0020354346810279853 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4282 79.754906 0.001741438366907364 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4283 88.302132 0.001730473627735022 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4284 89.32106 0.002247550487683666 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4285 100.250542 0.002098822486895918 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4286 100.401382 0.0021772726713922756 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4287 114.376541 0.0020514936781043285 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4288 122.317566 0.0020109122522136424 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4289 128.239456 0.0018691862342206627 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4290 129.967117 0.002000206953300464 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4291 130.899673 0.002212070580141669 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4292 159.360977 0.0019799719038332353 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4293 159.505142 0.0021338524075395185 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4294 163.463913 0.001967587019680823 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4295 164.487518 0.001746359664638589 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4296 164.981888 0.0019491057734374148 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4297 177.69046 0.0019176444470842238 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4298 192.978775 0.0031180692019124046 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4299 208.537674 0.0020196491611008255 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4300 216.978516 0.0032684758199406747 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4301 230.56488 0.002072111434222513 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4302 239.795135 0.0024045452425812373 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4303 245.787964 0.0019718890812917356 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4304 272.652069 0.002097734386704499 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4305 291.046112 0.001946754838093583 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4306 302.976013 0.006877936812103833 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4307 302.999756 0.0020819309576033417 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4308 321.974609 0.002068783402977253 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4309 330.970825 0.012972064588099118 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4310 333.973877 0.00436874550200291 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4311 334.982086 0.07467941651271318 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4312 337.944305 0.017292022413903627 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4313 337.967773 0.0059041194094728725 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4314 347.973206 0.009378333613718122 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4315 349.968567 0.014186195952579132 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4316 350.977875 0.014088550899814199 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4317 351.985046 0.01083294996409863 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4318 353.939636 0.012732803876257415 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4319 357.402405 0.0020312616941728758 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4320 357.951172 0.020463866740578658 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4321 365.939972 0.03594206098557105 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4322 366.947113 0.017826755893739218 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4323 367.980316 0.01760030326991584 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4324 368.974792 0.0035051873053552683 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4325 369.951599 0.13985044304238742 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4326 370.95755 0.0069954051658649855 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4327 377.971436 0.026919916259602748 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4328 379.967621 0.01780935532590942 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4329 381.983124 0.0029286016586168077 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4330 385.945648 0.03521156240510424 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4331 386.954407 0.09053650324962735 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4332 396.96933 0.003391072636416115 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4333 397.978455 0.4597175654344991 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4334 404.951996 0.0022744486987529853 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4335 415.944061 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4336 416.951721 0.010804964620919214 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4337 420.540192 0.0020930956013140594 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4338 444.52652 0.002042062669738467 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4339 462.944275 0.15349927239011257 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4340 487.717194 0.002484723899390916 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4341 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4342 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4343 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4344 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4345 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4346 SMILES=CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4347 INCHI=InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30?,31?,33+,34-,35-,36+,37+,38-,39-,40+,41-,42?,43+,44-,45+,47+,48+/m0/s1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4348 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4349 SCANS=757 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4350 COMPOUND_NAME=Pesticide4_Ivermectin_C48H74O14_22,23-dihydroavermectin B1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4351 ADDUCT=M+FA-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4352 PRECURSOR_MZ=919.506 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4353 PARENT_MASS=920.5132764519907 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4354 INCHIKEY=AZSNMRSAGSSBNP-QXOSRRPNSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4355 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4356 INSTRUMENT_TYPE=-Maxis HD qTOF |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4357 FILE_NAME=Pesticide_mix4_BA4_01_8705.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4358 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4359 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4360 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4361 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4362 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4363 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4364 SPECTRUM_ID=CCMSLIB00001058390 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4365 85.034248 0.02160245042721264 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4366 100.933121 0.025149121392874417 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4367 101.938957 0.028857004675157182 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4368 109.029472 0.024343059809769467 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4369 110.040298 0.06480735128163792 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4370 113.098145 0.06158310494921812 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4371 115.049286 0.022086087377075608 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4372 120.897858 0.02128002579397066 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4373 135.039154 0.0380461067225536 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4374 173.048889 0.02160245042721264 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4375 179.066971 0.03240367564081896 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4376 185.157364 0.14347896179268096 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4377 197.094849 0.037562469772690635 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4378 204.982178 0.02144123811059165 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4379 219.186584 0.039174592938900535 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4380 221.141083 0.05062066741899081 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4381 224.444107 0.02256972432693858 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4382 228.723587 0.025955182975979364 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4383 229.108307 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4384 230.112747 0.08528131549250363 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4385 241.077164 0.02160245042721264 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4386 276.282532 0.02917942930839916 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4387 282.975677 0.03127518942447203 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4388 307.004669 0.024181847493148476 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4389 307.163177 0.02095760116072868 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4390 325.252563 0.026761244559084314 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4391 334.976868 0.039174592938900535 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4392 338.183533 0.02144123811059165 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4393 369.997314 0.0349830727067548 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4394 376.996643 0.02256972432693858 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4395 390.164185 0.02144123811059165 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4396 425.242401 0.056907947767209414 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4397 439.25589 0.03320973722392391 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4398 461.07666 0.0174109301950669 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4399 491.991364 0.0222472996936966 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4400 500.967896 0.018378204094792842 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4401 501.986694 0.025632758342737386 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4402 502.98291 0.028857004675157182 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4403 505.00647 0.04562308560374013 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4404 510.992706 0.0238594228599065 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4405 520.997131 0.01999032726100274 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4406 531.309998 0.19280993067870386 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4407 532.306335 0.035466709656617766 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4408 549.317505 0.02176366274383363 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4409 551.975403 0.01950669031113977 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4410 560.981262 0.034660648073512816 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4411 575.26178 0.03933580525552152 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4412 610.956482 0.015798807028857005 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4413 634.970764 0.037562469772690635 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4414 652.959351 0.017572142511687892 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4415 675.952026 0.0349830727067548 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4416 679.002869 0.02079638884410769 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4417 693.000977 0.023698210543285508 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4418 693.423035 0.04030307915524746 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4419 711.004456 0.026438819925842336 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4420 711.406494 0.018539416411413833 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4421 761.42511 0.026116395292600354 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4422 762.448669 0.01950669031113977 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4423 781.031616 0.023375785910043526 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4424 802.523865 0.02160245042721264 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4425 811.610779 0.02079638884410769 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4426 829.500305 0.029018216991778173 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4427 830.520752 0.023536998226664517 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4428 837.483337 0.23069482508463646 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4429 855.482666 0.1924875060454619 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4430 856.505432 0.06706432371433177 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4431 873.399414 0.033048524907302916 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4432 873.508301 0.12348863453167822 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4433 919.033203 0.02982427857488312 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4434 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4435 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4436 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4437 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4438 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4439 SMILES=C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4440 INCHI=InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+ |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4441 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4442 SCANS=2308 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4443 COMPOUND_NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4444 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4445 PRECURSOR_MZ=505.11 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4446 PARENT_MASS=506.1172764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4447 INCHIKEY=MIFOMMKAVSCNKQ-QNKGDIEWSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4448 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4449 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4450 FILE_NAME=Pesticide_Mix4_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4451 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4452 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4453 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4454 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4455 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4456 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4457 SPECTRUM_ID=CCMSLIB00001058393 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4458 70.019394 0.0005543968965204075 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4459 73.349365 0.0008265398534370848 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4460 73.734612 0.00047229919770789435 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4461 73.98056 0.0005494283382147017 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4462 74.708359 0.0006091761103202784 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4463 76.415474 0.0005724563597401143 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4464 76.834908 0.0005245009938522033 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4465 78.401909 0.0005739071329732321 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4466 79.456444 0.0005207229196637224 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4467 83.414307 0.0005148671228671457 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4468 83.958199 0.0005293137073697539 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4469 84.990303 0.0006431255640751407 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4470 86.453911 0.0005655091961033391 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4471 86.524864 0.0005610471616782312 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4472 88.353691 0.0005224983600749527 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4473 89.813316 0.0005483998193352092 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4474 93.022507 0.0005853534504320113 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4475 95.057732 0.0005156359760134956 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4476 99.307983 0.0005847024726108521 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4477 102.034912 0.08720058942014915 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4478 107.747673 0.0005943493778939299 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4479 109.813255 0.0005099920147700321 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4480 110.985306 0.0006090562515269388 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4481 115.030273 0.009570157108585733 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4482 116.035851 0.0006890368131531744 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4483 116.038223 0.07949072346579279 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4484 116.050667 0.01688471365218234 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4485 117.046013 0.12537785388856554 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4486 121.347816 0.0005250471872988866 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4487 126.035027 0.0012345998607838006 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4488 128.050583 0.0006450792342557736 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4489 131.061752 0.0033349688232459135 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4490 132.033112 0.0007302875098870196 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4491 137.021103 0.001357522856758195 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4492 141.046112 0.0344700601026335 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4493 141.048889 0.0009971083958568237 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4494 145.027084 0.007456656608214046 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4495 146.024963 0.0023535751350379727 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4496 148.023209 0.0006259306710290451 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4497 150.881149 0.0006399738158933949 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4498 152.031677 0.0007064030221202297 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4499 155.581726 0.0009015329287078428 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4500 156.056839 0.004029386644994049 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4501 157.02684 0.0036317018197483896 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4502 160.038132 0.0005725893095131844 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4503 166.034622 0.0007435574379692888 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4504 170.022675 0.0009272011875014145 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4505 171.042892 0.011405139523763375 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4506 176.033356 0.0010840547091663915 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4507 179.04277 0.0027410671449043912 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4508 184.787918 0.0005543468561744038 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4509 185.033585 0.0035054394384869247 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4510 199.048813 0.02692850379145077 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4511 214.066803 0.019787511410331478 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4512 219.057098 0.0011641665204480684 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4513 227.068619 0.0005401407826718485 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4514 227.368317 0.0006240869989391946 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4515 232.057281 0.0030216228864410155 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4516 233.064804 0.0007662601689193306 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4517 234.072891 0.013625898862825909 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4518 235.680283 0.000526037850078835 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4519 237.284271 0.0005727567151360332 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4520 242.072388 0.01035737658707338 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4521 243.005585 0.0005706760456448077 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4522 243.838654 0.0005605312304472037 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4523 246.05954 0.0006707562770315323 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4524 247.074051 0.0007140536974406618 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4525 252.063431 0.005740225941247166 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4526 253.071472 0.0006062723536880687 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4527 254.079041 0.005487854416646985 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4528 258.053467 0.0012007466340900374 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4529 261.064972 0.0011985050761104653 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4530 262.079193 0.003180871317357225 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4531 272.069824 0.01403502326169802 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4532 272.089203 0.0011406083433098172 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4533 274.085052 0.027535215344074083 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4534 275.080933 0.0065690930389579036 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4535 280.070251 0.0008128248326533076 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4536 282.085052 0.004556244918666751 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4537 285.064331 0.0775004076672785 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4538 285.073425 0.0007581059732976481 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4539 300.075348 0.008424427082396376 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4540 301.94812 0.0011682159912350086 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4541 302.077545 0.003998297481341605 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4542 302.091248 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4543 302.230743 0.002270672965464633 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4544 328.071381 0.040309748789910047 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4545 416.121094 0.0005609236192700986 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4546 471.597473 0.0006569909892329414 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4547 500.809631 0.000600189533541587 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4548 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4549 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4550 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4551 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4552 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4553 SMILES=CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3)C(F)(F)F)C |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4554 INCHI=InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+ |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4555 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4556 SCANS=524 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4557 COMPOUND_NAME=Pesticide8_Hydramethylnon_C25H24F6N4_2(1H)-Pyrimidinone, tetrahydro-5,5-dimethyl-, 2-[(2E)-3-[4-(trifluoromethyl)phenyl]-1-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-propen-1-ylidene]hydrazone |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4558 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4559 PRECURSOR_MZ=493.184 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4560 PARENT_MASS=494.1912764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4561 INCHIKEY=IQVNEKKDSLOHHK-FNCQTZNRSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4562 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4563 INSTRUMENT_TYPE=-Maxis HD qTOF |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4564 FILE_NAME=Pesticide_mix8_BA8_01_8709.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4565 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4566 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4567 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4568 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4569 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4570 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4571 SPECTRUM_ID=CCMSLIB00001058394 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4572 89.11972 0.004141215446733616 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4573 101.833733 0.004693377506298098 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4574 124.085495 0.006246333298823205 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4575 126.103798 0.008178900507298891 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4576 126.26416 0.0042792559616247365 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4577 136.640427 0.003036891327604652 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4578 139.751297 0.009697346171101219 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4579 144.04361 0.006833005487110467 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4580 145.025772 0.2411567795147876 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4581 147.323715 0.006177313041377645 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4582 151.09523 0.005452600338199261 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4583 159.047073 0.029023018255858093 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4584 164.045685 0.011146771577457984 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4585 164.649521 0.005487110466922042 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4586 169.018173 0.008558511923249473 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4587 170.012665 0.008627532180695034 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4588 176.892471 0.004969458536080339 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4589 177.099213 0.01000793732960624 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4590 183.041046 0.004865928149911999 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4591 183.837372 0.0038651344169513754 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4592 186.054199 0.011250301963626324 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4593 189.015671 0.033026193187700593 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4594 193.144608 0.0040031749318424955 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4595 196.035873 0.008420471408358353 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4596 196.092331 0.0072816371605066085 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4597 198.056 0.016323290885875006 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4598 200.059921 0.004382786347793077 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4599 201.092148 0.0024502191393173897 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4600 201.878967 0.005521620595644822 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4601 202.112762 0.006522414328605446 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4602 210.056259 0.004555336991406978 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4603 213.318878 0.011595403250854126 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4604 214.717926 0.005349069952030921 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4605 220.06694 0.006349863684991545 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4606 228.153992 0.003589053387169134 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4607 232.991989 0.005418090209476482 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4608 236.039032 0.005211029437139801 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4609 236.907639 0.005521620595644822 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4610 237.065659 0.5640335438451185 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4611 237.109924 0.005797701625427063 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4612 238.059921 0.05642406046174552 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4613 240.099792 0.006349863684991545 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4614 242.123978 0.02036097594644028 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4615 247.111572 0.007074576388169928 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4616 255.110855 0.03409600717810678 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4617 263.066284 0.008627532180695034 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4618 270.12851 0.0038996445456741555 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4619 276.133179 0.3425475377023156 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4620 277.581055 0.006211823170100424 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4621 293.583496 0.006625944714773786 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4622 294.121368 0.05318010836180419 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4623 295.059784 0.0034165027435552335 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4624 295.152466 0.005521620595644822 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4625 295.711731 0.002760810297822411 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4626 295.960846 0.00766124857645719 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4627 296.138702 0.5195844980501777 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4628 297.128998 0.0072126169030610485 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4629 298.056061 0.010801670290230183 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4630 299.002167 0.008316941022190013 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4631 299.294128 0.005659661110535942 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4632 307.038055 0.004382786347793077 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4633 315.073853 0.011043241191289644 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4634 329.025299 0.004486316733961417 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4635 333.073486 0.005521620595644822 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4636 334.14444 0.014804845222072678 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4637 335.083801 0.014494254063567658 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4638 346.505096 0.0034855230010007936 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4639 347.147766 0.26276012009524796 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4640 353.075592 0.01763467577734065 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4641 354.307068 0.0031404217137729925 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4642 355.090485 0.1447009697346171 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4643 355.529327 0.0034165027435552335 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4644 356.094025 0.008593022051972253 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4645 363.093231 0.021327259550678122 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4646 367.089539 0.00797183973496221 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4647 368.085266 0.004382786347793077 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4648 381.084442 0.07012458156468923 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4649 383.099091 0.21399730820995963 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4650 383.321564 0.005383580080753701 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4651 396.104187 0.003520033129723574 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4652 397.111755 0.005590640853090382 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4653 399.064758 0.004244745832901957 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4654 408.09671 0.004589847120129758 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4655 413.008331 0.006142802912654864 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4656 417.109436 0.010905200676398523 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4657 437.118408 0.05518169582772544 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4658 445.159729 0.003347482486109673 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4659 473.183563 0.00997342720088346 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4660 476.158478 0.005763191496704283 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4661 491.175537 0.004348276219070297 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4662 492.397064 0.005487110466922042 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4663 492.930054 0.004175725575456397 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4664 493.185791 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4665 496.753967 0.0042102357041791764 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4666 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4667 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4668 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4669 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4670 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4671 SMILES=C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4672 INCHI=InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+ |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4673 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4674 SCANS=2310 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4675 COMPOUND_NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4676 ADDUCT=M+Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4677 PRECURSOR_MZ=541.087 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4678 PARENT_MASS=542.0942764519907 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4679 INCHIKEY=MIFOMMKAVSCNKQ-QNKGDIEWSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4680 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4681 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4682 FILE_NAME=Pesticide_Mix4_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4683 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4684 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4685 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4686 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4687 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4688 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4689 SPECTRUM_ID=CCMSLIB00001058398 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4690 71.895393 0.0005129801176478063 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4691 73.349365 0.0008934172995404254 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4692 87.959763 0.000492036461796231 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4693 90.264709 0.000490190762971945 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4694 90.7314 0.0005021497528006317 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4695 101.281685 0.0005999612694047262 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4696 102.034996 0.06155764112778534 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4697 108.663437 0.0006080407573140218 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4698 110.428177 0.0004921678991717074 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4699 115.030533 0.0057783551021960864 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4700 115.087296 0.0005566685955345756 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4701 116.038315 0.06255543317051758 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4702 116.050766 0.01056787302140577 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4703 117.046097 0.08121007233375296 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4704 117.816422 0.0005110755133690653 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4705 126.035027 0.0011857185112850032 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4706 131.061752 0.003571829154365275 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4707 132.033112 0.0008512366397614391 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4708 132.861572 0.0005354738462802996 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4709 134.82634 0.0005783108286858877 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4710 137.021103 0.0023135141221681936 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4711 137.872452 0.0005686329654972848 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4712 140.945663 0.0004955696399461761 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4713 141.046204 0.027020089186080207 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4714 141.22821 0.0006628071199916422 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4715 145.027191 0.005285908816636722 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4716 146.024963 0.0022363813448260084 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4717 146.027466 0.0005261814199593675 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4718 149.822754 0.0005452048419919396 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4719 152.03212 0.0011151490391865266 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4720 156.057266 0.0009034304124107249 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4721 156.081192 0.0005231724202825969 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4722 157.02739 0.0027821992729387766 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4723 160.037659 0.0006751063860862219 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4724 160.972153 0.0006814102724561443 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4725 170.022675 0.000804455948503972 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4726 171.042892 0.01129310230594751 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4727 179.042786 0.0010652919999057414 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4728 184.714676 0.0005442139373748732 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4729 185.033585 0.002604339874300008 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4730 192.054108 0.0005294779167679691 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4731 199.04892 0.02040370573652286 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4732 213.184265 0.0006298188653897642 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4733 214.06691 0.017307679219320807 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4734 232.057281 0.002707579630543649 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4735 234.072998 0.012341591220318724 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4736 242.07254 0.007059630157285438 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4737 246.075104 0.000689359265575032 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4738 247.055649 0.0008995737656056339 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4739 250.032684 0.0005406250347538031 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4740 252.063492 0.0035088102398517086 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4741 254.078781 0.007217369395951757 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4742 261.064972 0.0005605367484723808 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4743 262.079224 0.002856635445010737 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4744 272.069977 0.011497863983205257 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4745 272.089203 0.0027238974937129493 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4746 274.085022 0.02133316513712401 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4747 275.080902 0.004110670183613481 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4748 282.085022 0.0030741382564798097 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4749 285.065491 0.05427755378424984 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4750 285.073425 0.0009705331907767247 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4751 300.075317 0.005901542229379363 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4752 301.951843 0.0016707907193331515 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4753 302.091248 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4754 302.234497 0.0015234656205366447 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4755 328.071411 0.04285718464960003 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4756 328.081329 0.0006463752162537053 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4757 360.349396 0.0005878038078345709 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4758 505.110992 0.006195790300075817 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4759 524.079529 0.0006274377959401446 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4760 542.800659 0.0006000529652383152 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4761 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4762 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4763 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4764 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4765 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4766 SMILES=CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC(=O)C)OC)OC)C)C |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4767 INCHI=InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52)/b14-13+,28-16+,34-15+/t26-,27-,29-,31-,32-,35+,36-,37-,38+,39+,40-,41-,42+,43+,44-,45+,46-,47+,49+,50+/m0/s1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4768 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4769 SCANS=2362 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4770 COMPOUND_NAME=Pesticide4_Eprinomectin_C50H75NO14_(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2R)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 4-O-(4-acetamido-2,4,6-trideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4771 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4772 PRECURSOR_MZ=912.512 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4773 PARENT_MASS=913.5192764519907 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4774 INCHIKEY=ZKWQQXZUCOBISE-ACFNXTENSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4775 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4776 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4777 FILE_NAME=Pesticide_Mix4_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4778 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4779 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4780 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4781 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4782 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4783 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4784 SPECTRUM_ID=CCMSLIB00001058402 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4785 70.47287 0.005750980947116013 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4786 73.087013 0.005397689183415442 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4787 75.760612 0.005302734456293325 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4788 79.055069 0.005753205793259798 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4789 80.358246 0.006064182599642499 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4790 80.787697 0.005694988578454027 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4791 81.034363 0.07128396259807297 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4792 83.013634 0.008707824017439072 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4793 83.05011 0.04982956031285695 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4794 84.021606 0.3816608536453765 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4795 84.045303 0.008775912003836596 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4796 85.029388 0.971758817630902 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4797 85.030838 0.010547394089898417 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4798 91.028076 0.0067754624106029565 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4799 93.034653 0.009460911953263287 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4800 93.187416 0.00610465623647382 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4801 94.566277 0.006109439028992458 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4802 94.621689 0.00613078895130139 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4803 95.050278 0.010857569781575621 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4804 97.029602 0.026975852339887516 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4805 97.065895 0.1865703230602084 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4806 104.260841 0.00583946107407246 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4807 104.720558 0.005120698478092166 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4808 104.912933 0.006157953713214456 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4809 105.563446 0.006300525623403235 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4810 107.050392 0.04062758315734403 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4811 108.045898 0.06110419300170031 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4812 109.029716 0.24765113136539216 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4813 110.037659 0.006456177518594411 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4814 110.061485 0.2830805903139905 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4815 111.045517 0.041644052190260274 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4816 111.491676 0.006805582272136722 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4817 111.764076 0.006517733358678118 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4818 112.961884 0.005937168250425078 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4819 116.050995 0.008096822956794699 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4820 116.87986 0.007398116309543532 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4821 121.029892 0.027613539254828443 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4822 123.045479 0.027910286872040807 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4823 124.077194 0.015154225432096612 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4824 125.060982 0.008465541485634564 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4825 126.056526 0.011016807585298863 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4826 134.061539 0.02775720179622444 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4827 135.045639 0.13973429393137726 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4828 136.291138 0.005893807629594106 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4829 137.06105 0.04772524196468588 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4830 139.31134 0.005918481187949602 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4831 141.987381 0.006701002337882025 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4832 143.050491 0.0074408597490517505 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4833 148.077057 0.006681635436194794 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4834 149.031845 0.006727539706151633 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4835 152.072144 0.3166882547890308 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4836 156.018463 0.006729414398046823 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4837 157.066147 0.007119059132754937 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4838 161.060837 0.01295354531106945 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4839 171.081696 0.00866541845507259 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4840 172.485855 0.006127521176091032 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4841 173.060883 0.010536201062737062 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4842 176.072098 0.11147668614378516 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4843 179.071793 0.015263041157954398 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4844 179.087128 0.014730154886166457 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4845 179.653946 0.00627064826821293 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4846 183.082535 0.00853441151257793 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4847 184.098236 0.05039873894022758 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4848 194.082687 0.05394208047713302 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4849 195.639084 0.0060282492489863535 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4850 197.097397 0.05196243514461351 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4851 199.11348 0.009196879633779484 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4852 200.535538 0.006449297941317523 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4853 201.075348 0.007058530562846056 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4854 212.991776 0.006790743390678817 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4855 213.316483 0.007096825682870472 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4856 223.076492 0.03370663392771505 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4857 223.30658 0.00664646231747831 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4858 225.092926 0.009379399955007193 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4859 225.331772 0.006852573077211492 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4860 227.071915 0.0070774383342198195 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4861 240.742783 0.006385378289401404 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4862 242.095718 0.007587743055499847 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4863 258.147888 0.008081090324279549 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4864 258.480652 0.006556458992196015 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4865 258.561493 0.006341016972751449 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4866 270.13501 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4867 282.749084 0.0069838525045123594 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4868 287.557251 0.007432820744125212 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4869 296.151581 0.008842002002703056 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4870 312.016205 0.0063441280697562885 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4871 337.144226 0.0075611634539826484 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4872 401.914062 0.006525036652395692 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4873 409.374512 0.008594474813619916 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4874 410.833832 0.006781647829097091 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4875 454.168488 0.006736176807080264 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4876 455.281403 0.011296071843397131 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4877 456.001007 0.007079378429611544 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4878 488.266815 0.006373974096002092 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4879 541.56134 0.007950643340628678 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4880 547.305908 0.009207061049657758 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4881 565.317749 0.046726560796616814 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4882 647.052856 0.007245971302960282 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4883 689.169434 0.008089151807472642 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4884 756.464966 0.007182596620656581 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4885 888.729492 0.007038566915638488 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4886 894.499878 0.010314209162139773 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4887 916.670166 0.008814190772986877 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4888 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4889 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4890 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4891 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4892 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4893 SMILES=CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4894 INCHI=InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+ |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4895 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4896 SCANS=2598 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4897 COMPOUND_NAME=Pesticide4_Doramectin_C50H74O14_Dectomax |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4898 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4899 PRECURSOR_MZ=897.501 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4900 PARENT_MASS=898.5082764519907 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4901 INCHIKEY=QLFZZSKTJWDQOS-LHBWCTOLSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4902 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4903 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4904 FILE_NAME=Pesticide_Mix4_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4905 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4906 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4907 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4908 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4909 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4910 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4911 SPECTRUM_ID=CCMSLIB00001058406 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4912 76.13636 0.007049979274345658 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4913 76.621513 0.007884552479367559 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4914 76.872787 0.007363862171672522 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4915 77.398262 0.007460248365645824 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4916 81.034142 0.16083148426621163 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4917 83.049698 0.18064304379870286 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4918 84.021187 0.6257152059126659 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4919 85.028969 0.7694858129342291 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4920 93.034233 0.035896806167692766 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4921 93.816032 0.007434724445207269 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4922 94.214645 0.0073130808794520125 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4923 95.996712 0.007546404156626273 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4924 97.029152 0.042299514202656784 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4925 97.065643 0.2983870933314225 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4926 105.196877 0.00808009253564133 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4927 107.050125 0.0513600006444263 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4928 107.454697 0.0071699978799063995 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4929 109.029388 0.6617359760781912 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4930 109.065605 0.009593536826142585 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4931 109.225677 0.007321892855497558 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4932 110.037384 0.01645756842527319 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4933 111.045158 0.06352946527090847 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4934 116.51963 0.007440687108497631 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4935 121.029579 0.013002079702546394 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4936 122.037361 0.010242322260580474 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4937 123.045151 0.03089952658568888 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4938 123.081734 0.011361599725124773 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4939 125.06102 0.05686438691000457 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4940 130.584534 0.007476597993273287 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4941 131.050385 0.009124310796397996 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4942 133.421173 0.007685366848593793 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4943 134.669479 0.0074500229707601204 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4944 135.045273 0.07592542599189495 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4945 137.061081 0.014638458545116207 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4946 147.081818 0.009315183351391683 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4947 149.097015 0.013541286810950388 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4948 153.055695 0.051541867148987806 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4949 154.536911 0.008066083331581422 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4950 156.815796 0.008565442487039892 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4951 157.065689 0.009199765627004461 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4952 157.10257 0.009573697380241332 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4953 160.865204 0.007633666043337509 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4954 171.081696 0.014066644619925513 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4955 173.060883 0.01083949850946619 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4956 173.36795 0.008549128666696253 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4957 179.03656 0.007194818004360508 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4958 180.014236 0.009341003759961195 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4959 185.061081 0.01325252721278217 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4960 186.216263 0.0076494851118205165 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4961 197.097488 0.03707478570305954 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4962 211.112854 0.010303752890097714 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4963 214.063904 0.010335349406554712 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4964 216.276138 0.0083568260446588 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4965 220.429779 0.008173366211489638 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4966 223.077286 0.03326592343871876 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4967 224.084885 0.008750367375772533 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4968 227.071915 0.011708033626818052 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4969 229.108063 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4970 236.708115 0.007806793864887542 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4971 243.906433 0.007280739765265663 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4972 248.640686 0.008475229678947196 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4973 255.1241 0.010383436296189992 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4974 271.133911 0.009022571618184127 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4975 272.887085 0.008742309167614393 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4976 279.080383 0.007425818352227069 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4977 301.159637 0.01259227203940751 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4978 317.156219 0.017864720963469652 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4979 318.410889 0.009494285489974602 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4980 345.150574 0.027130543087116356 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4981 357.796906 0.008716699467989055 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4982 358.608765 0.008015649345451077 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4983 361.62619 0.008465813864369185 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4984 371.306854 0.008932826065123974 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4985 421.714478 0.008535640019212568 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4986 443.222168 0.07902059820344631 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4987 462.65155 0.008590432518693271 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4988 476.221344 0.008615990581595288 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4989 481.296295 0.011233319680507269 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4990 531.271179 0.00857318253711025 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4991 537.303955 0.030057058420426667 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4992 545.645874 0.009729963355335552 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4993 555.310364 0.0725098243726843 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4994 591.335022 0.10804970389002343 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4995 599.100098 0.008361237873198906 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4996 631.967163 0.009753422543729068 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4997 639.232422 0.008610077057797705 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4998 771.02417 0.008714057534537325 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
4999 853.510193 0.00901469581702403 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5000 861.477173 0.016628742307208587 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5001 879.491089 0.016320114933900842 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5002 909.375793 0.010474457006123953 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5003 925.132751 0.010936964953516483 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5004 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5005 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5006 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5007 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5008 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5009 SMILES=CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5010 INCHI=InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+ |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5011 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5012 SCANS=2594 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5013 COMPOUND_NAME=Pesticide4_Doramectin_C50H74O14_Dectomax |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5014 ADDUCT=M+FA-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5015 PRECURSOR_MZ=943.506 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5016 PARENT_MASS=944.5132764519907 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5017 INCHIKEY=QLFZZSKTJWDQOS-LHBWCTOLSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5018 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5019 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5020 FILE_NAME=Pesticide_Mix4_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5021 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5022 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5023 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5024 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5025 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5026 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5027 SPECTRUM_ID=CCMSLIB00001058411 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5028 71.138313 0.005733461616240977 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5029 76.037209 0.005966013931181024 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5030 76.249123 0.007068163734833925 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5031 81.034187 0.05045286517398252 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5032 81.988342 0.006547029125236925 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5033 82.106247 0.007524627726885681 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5034 83.049904 0.08161369062770174 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5035 84.021385 0.43101544175429307 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5036 85.029182 0.4574757121869096 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5037 85.047203 0.00705300200100029 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5038 93.034447 0.015301822842877634 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5039 97.029381 0.046010457814604826 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5040 97.065895 0.15827315967875205 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5041 107.050392 0.032816258695491436 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5042 109.029686 0.12765232986300698 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5043 109.066147 0.026519234116933438 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5044 111.045464 0.04450688392216987 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5045 115.481522 0.0065640331218420125 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5046 123.045479 0.026667459600359922 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5047 123.082062 0.0090483349261968 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5048 123.823257 0.0068471702554480296 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5049 125.060989 0.037333068717483445 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5050 130.68013 0.007754299821530099 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5051 131.050751 0.007191878960673761 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5052 135.04541 0.0579912936845527 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5053 137.061081 0.016036329943068472 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5054 141.225861 0.006315704055449705 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5055 149.097458 0.010774673482811841 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5056 153.056046 0.04866545044714351 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5057 171.081696 0.012618472864439024 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5058 172.005554 0.006450891555050788 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5059 179.087128 0.009238494064233306 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5060 185.061081 0.011891385474966121 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5061 190.897446 0.007480017931667858 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5062 192.492752 0.006771256058830407 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5063 197.097488 0.012158692384344773 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5064 203.647293 0.0072496196195523145 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5065 211.224182 0.0065008043668943055 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5066 219.348831 0.007096338825962645 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5067 223.077286 0.008838827094530566 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5068 224.125473 0.006951323576784913 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5069 229.108124 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5070 229.114761 0.012162452899335869 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5071 243.139542 0.007384831053927248 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5072 251.144592 0.009474872345855753 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5073 255.1241 0.009803234995583965 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5074 288.51828 0.007617569831823692 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5075 293.742218 0.006646284049836493 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5076 300.605194 0.007917234560883415 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5077 315.902252 0.007222372704196037 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5078 345.150574 0.010652930005025305 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5079 361.056122 0.007751320391827446 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5080 395.338928 0.00787063543546869 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5081 443.222931 0.07014339670805789 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5082 482.832367 0.007395208380960493 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5083 490.82251 0.007485629863674352 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5084 508.925049 0.008144642894010143 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5085 529.027832 0.008703969620411882 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5086 537.301025 0.01586451110219732 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5087 555.31073 0.07001400761494898 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5088 573.323059 0.008852425216628003 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5089 591.331604 0.015953366183090557 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5090 683.557922 0.007934470065320349 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5091 861.477173 0.011157296357092804 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5092 879.491089 0.010105893934876244 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5093 925.386414 0.008215770573970141 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5094 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5095 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5096 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5097 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5098 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5099 SMILES=C1=CC=C(C=C1)NC(=O)NC2=CN=NS2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5100 INCHI=InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5101 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5102 SCANS=1108 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5103 COMPOUND_NAME=Pesticide2_Thidiazuron_C9H8N4OS_1-Phenyl-3-(1,2,3-thiadiazol-5-yl)urea |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5104 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5105 PRECURSOR_MZ=219.035 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5106 PARENT_MASS=220.04227645199074 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5107 INCHIKEY=HFCYZXMHUIHAQI-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5108 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5109 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5110 FILE_NAME=Pesticide_Mix2_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5111 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5112 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5113 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5114 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5115 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5116 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5117 SPECTRUM_ID=CCMSLIB00001058414 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5118 70.966415 0.0005354411710149436 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5119 70.96727 0.0006035779467765583 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5120 70.982864 0.21459129705446658 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5121 70.984001 0.0010553964557299515 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5122 71.990715 0.05009405124627661 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5123 72.840889 0.0004737626314129221 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5124 74.862152 0.0004307465261330735 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5125 74.927628 0.000599161405009645 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5126 76.529305 0.0004359484818548119 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5127 77.040993 0.00048097381736890443 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5128 79.420654 0.0004525466605476682 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5129 81.686508 0.00045101473504211616 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5130 81.870117 0.00045041701292755746 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5131 82.306442 0.0004493905185918213 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5132 82.470482 0.0004476566606627626 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5133 82.64534 0.00046646703870087717 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5134 83.010712 0.00048590476576784654 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5135 89.071709 0.00045604815001424156 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5136 99.851089 0.0004795844612862166 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5137 99.96949 0.0010865009220959647 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5138 99.97139 0.001988087843161444 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5139 99.994621 0.004779037572393528 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5140 99.997467 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5141 100.024132 0.003978944359241079 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5142 123.171402 0.0005767152614145413 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5143 148.448563 0.0005046586179935876 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5144 150.592316 0.0005009104010346427 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5145 151.253571 0.0012813521148369285 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5146 151.256226 0.0006442612989440257 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5147 159.746078 0.0004624716577289733 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5148 163.01178 0.0005543679834469694 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5149 174.124893 0.00046351836710794745 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5150 184.406021 0.0005223288771693755 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5151 188.195007 0.000547113257341988 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5152 193.857025 0.0006096662553997982 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5153 203.147064 0.0005487274071682793 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5154 203.974197 0.0004955189529160056 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5155 214.034058 0.00047300760824151765 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5156 217.710876 0.00046562526258001156 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5157 218.988602 0.0005532727142395329 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5158 227.456863 0.00047964180549786876 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5159 229.885483 0.0005868239947651052 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5160 231.067001 0.00043260715789843017 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5161 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5162 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5163 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5164 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5165 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5166 SMILES=C1=CC=C(C=C1)NC(=O)NC2=CN=NS2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5167 INCHI=InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5168 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5169 SCANS=1104 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5170 COMPOUND_NAME=Pesticide2_Thidiazuron_C9H8N4OS_1-Phenyl-3-(1,2,3-thiadiazol-5-yl)urea |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5171 ADDUCT=M+Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5172 PRECURSOR_MZ=255.011 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5173 PARENT_MASS=256.01827645199074 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5174 INCHIKEY=HFCYZXMHUIHAQI-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5175 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5176 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5177 FILE_NAME=Pesticide_Mix2_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5178 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5179 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5180 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5181 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5182 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5183 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5184 SPECTRUM_ID=CCMSLIB00001058418 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5185 70.967255 0.00030683329386732024 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5186 70.983131 0.10895067119701443 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5187 70.999161 0.00031940762016376096 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5188 71.990852 0.016858183869080376 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5189 73.249466 0.00025451798201971815 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5190 74.92746 0.0002634136483484654 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5191 76.170654 0.00024299066050242297 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5192 77.968903 0.0002795476166434579 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5193 78.958755 0.001160451334573609 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5194 84.604546 0.00025682239269202915 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5195 85.970383 0.0002717870100818805 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5196 87.211952 0.0002692893859299282 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5197 92.995651 0.0017498137495905977 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5198 99.123253 0.0003273437285356208 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5199 99.969475 0.0013527063720603799 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5200 99.971375 0.00292791594692809 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5201 99.994843 0.004415683660402162 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5202 99.997452 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5203 100.017372 0.0003213526291093411 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5204 100.024452 0.00406870021732301 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5205 104.995972 0.0012647350021946194 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5206 116.50045 0.0002793179153567649 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5207 128.99617 0.00041058070900685124 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5208 138.727417 0.00028337562372862473 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5209 142.992783 0.00039056529560519137 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5210 151.254868 0.00044089293065225873 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5211 158.934753 0.0003931911186765443 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5212 158.951324 0.001992744422703726 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5213 160.492691 0.0002743771716816131 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5214 163.719818 0.00031176015596279174 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5215 164.981262 0.00028550542594552443 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5216 166.992935 0.0006290646062942127 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5217 170.98764 0.002539681042009692 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5218 174.516739 0.0003338506052915947 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5219 186.929916 0.004277358937135854 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5220 186.939606 0.002033147837665014 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5221 194.987747 0.003021742187801482 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5222 214.258453 0.0003192035060435582 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5223 214.994339 0.002215486269615106 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5224 216.922287 0.000964269551116805 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5225 219.034668 0.06293168272676433 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5226 232.989594 0.00031862765362891996 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5227 234.932907 0.0004953783405113352 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5228 235.000381 0.0013057449487885032 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5229 239.220108 0.0002905575716147719 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5230 254.939423 0.0003251738700829945 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5231 254.986572 0.004904673313652314 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5232 255.007004 0.00041820956960953603 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5233 255.233124 0.0004778271734417646 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5234 276.586243 0.00029654647294602573 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5235 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5236 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5237 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5238 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5239 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5240 SMILES=COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5241 INCHI=InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5242 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5243 SCANS=1225 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5244 COMPOUND_NAME=Pesticide2_Thiophanate-methyl_C12H14N4O4S2_ |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5245 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5246 PRECURSOR_MZ=341.039 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5247 PARENT_MASS=342.04627645199076 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5248 INCHIKEY=QGHREAKMXXNCOA-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5249 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5250 INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5251 FILE_NAME=Pesticide_Mix2_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5252 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5253 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5254 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5255 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5256 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5257 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5258 SPECTRUM_ID=CCMSLIB00001058421 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5259 72.178375 0.0007695421286056785 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5260 72.335236 0.0007307022961187636 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5261 72.546654 0.000828588173886224 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5262 73.379143 0.0006707597799170858 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5263 73.551453 0.0007101409349592487 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5264 73.801445 0.000909665744570169 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5265 74.885963 0.0008502050490768371 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5266 75.027542 0.0008813863663859916 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5267 78.855881 0.0008447003326769577 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5268 79.522797 0.0008334032345946245 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5269 82.895515 0.0008564672091526718 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5270 85.129608 0.0007383158499043942 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5271 86.986443 0.00114741908288964 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5272 87.319839 0.0007933451733416776 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5273 90.480217 0.0008566180404287097 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5274 92.93679 0.0008128123159573564 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5275 92.995667 0.0014807901033309092 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5276 93.801537 0.0007219067148156425 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5277 95.413849 0.0007759006989426863 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5278 101.040131 0.0007710029895207039 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5279 104.694832 0.0008433358051572655 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5280 108.955154 0.000898650764618942 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5281 108.991028 0.0011086624474259672 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5282 116.99614 0.0010275753351290582 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5283 117.045967 0.04039956214783335 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5284 132.056808 0.09868266762706263 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5285 132.059692 0.0014450479257712987 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5286 134.816635 0.0007801516848071385 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5287 139.22435 0.0008216074283788523 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5288 140.749786 0.0018089769968564274 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5289 148.967926 0.0008026851262117079 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5290 148.97052 0.0018620710690348925 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5291 149.013214 0.0029436808145985524 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5292 149.017975 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5293 149.067139 0.0032934347742502317 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5294 157.052063 0.0035787823160206107 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5295 158.036316 0.4665685639691534 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5296 158.776672 0.0008557154714842545 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5297 161.693207 0.0009230440032113908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5298 166.992462 0.0018126033837143544 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5299 168.729401 0.000994270637417186 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5300 168.990601 0.001340564368535513 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5301 170.987701 0.0015449006440957066 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5302 174.01329 0.02303213340386842 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5303 188.997131 0.0014248171594661125 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5304 189.014999 0.0009598944734501785 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5305 190.062637 0.15948191583046376 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5306 204.990021 0.0017653888795786921 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5307 209.003235 0.001025571196704249 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5308 212.734634 0.0009593021683453178 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5309 212.997543 0.0011267377751486814 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5310 214.994415 0.000914037225325725 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5311 216.989777 0.03859562697103831 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5312 224.050552 0.004823999857157647 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5313 228.98967 0.0010604115099229396 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5314 230.986237 0.0017141249702445126 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5315 231.948257 0.0008095653158269247 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5316 232.984573 0.0018760599268509437 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5317 236.995895 0.030452076529872425 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5318 238.145477 0.00099224006995432 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5319 240.98996 0.004038642464069023 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5320 250.693909 0.0009310886257532752 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5321 252.81572 0.0008137359973859208 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5322 252.99025 0.003822608042905231 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5323 254.986771 0.005011239614604286 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5324 257.001984 0.008507549726633845 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5325 257.872925 0.0008790933866312529 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5326 260.978882 0.004935069996996628 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5327 260.99588 0.001891267328582971 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5328 272.978882 0.0014952739156652022 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5329 272.996002 0.0015554030775000633 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5330 273.016327 0.0008987153498600761 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5331 277.007812 0.0012451131547638445 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5332 280.984863 0.0036480772962889088 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5333 296.905792 0.0009541652678017882 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5334 300.991516 0.0060765580604122274 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5335 301.009552 0.0008618909166435602 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5336 308.893799 0.0008887321118977671 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5337 320.97937 0.003537423139003945 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5338 320.997101 0.00410855828972865 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5339 333.508148 0.0008452590935291534 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5340 340.987061 0.0009875642670886175 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5341 341.003479 0.004232136016025887 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5342 341.022888 0.0011524005376445249 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5343 343.338928 0.0009433713360716255 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5344 364.669678 0.0009844009328630532 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5345 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5346 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5347 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5348 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5349 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5350 SMILES=CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3)C(F)(F)F)C |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5351 INCHI=InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+ |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5352 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5353 SCANS=1994 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5354 COMPOUND_NAME=Pesticide8_Hydramethylnon_C25H24F6N4_2(1H)-Pyrimidinone, tetrahydro-5,5-dimethyl-, 2-[(2E)-3-[4-(trifluoromethyl)phenyl]-1-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-propen-1-ylidene]hydrazone |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5355 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5356 PRECURSOR_MZ=493.184 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5357 PARENT_MASS=494.1912764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5358 INCHIKEY=IQVNEKKDSLOHHK-FNCQTZNRSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5359 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5360 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5361 FILE_NAME=Pesticide_Mix8_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5362 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5363 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5364 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5365 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5366 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5367 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5368 SPECTRUM_ID=CCMSLIB00001058426 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5369 77.975433 0.00026113763159308327 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5370 80.050056 0.0010275352769073922 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5371 80.176567 0.00027672755359258816 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5372 81.045326 0.0032246015686307975 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5373 82.679359 0.00029838067134229843 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5374 84.373795 0.0002462983273605196 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5375 84.983932 0.0002247678328614269 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5376 94.065765 0.0003616848080696822 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5377 95.061211 0.011542340215279485 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5378 96.081665 0.0011676944680662053 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5379 98.422821 0.0002536996434472506 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5380 109.356728 0.0002705896781419741 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5381 110.895187 0.0002601561366490518 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5382 111.003265 0.00028942876050685166 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5383 111.092621 0.0010795335929885436 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5384 111.495216 0.0002899764126642688 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5385 112.072548 0.0002717920342717746 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5386 121.077194 0.016338362251948263 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5387 122.803963 0.00023955489359923763 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5388 124.087914 0.0017389799989781833 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5389 125.020767 0.0005183518473602832 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5390 126.103752 0.024440772131055537 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5391 126.10611 0.0005731000156116956 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5392 129.697952 0.0002882694602740329 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5393 129.700043 0.0005898200178259964 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5394 130.707306 0.00025774458718880405 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5395 136.087891 0.0012278879069311007 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5396 136.311035 0.00026414050307294404 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5397 142.135422 0.00031069715399991446 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5398 144.056595 0.00274030126656035 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5399 144.979401 0.0014431602636286985 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5400 145.027023 0.5378522901657367 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5401 145.072998 0.0012327311984366863 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5402 145.075485 0.0004449927498060025 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5403 146.041214 0.0024654668841145033 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5404 147.219696 0.0003012663682393125 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5405 147.483093 0.00029787027895266635 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5406 150.103546 0.0015848626241892886 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5407 151.036316 0.0004673581302199214 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5408 151.098831 0.0005707814155836668 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5409 152.949661 0.00042360811646259327 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5410 153.795532 0.0002716081926065329 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5411 155.87149 0.0004291090496087613 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5412 156.033127 0.0006324350107646307 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5413 159.042648 0.051202912194112785 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5414 161.021942 0.0009785147525053926 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5415 163.036362 0.00492656622668379 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5416 163.241501 0.0007651244022399883 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5417 164.031738 0.010865431976494278 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5418 165.052139 0.00036038955677115996 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5419 166.047256 0.0023613862774398524 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5420 169.026993 0.004191138915756249 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5421 170.022446 0.0022200112688654542 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5422 170.093567 0.0005136011845196307 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5423 171.042831 0.0010743937186501124 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5424 171.068817 0.00037984017999727153 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5425 173.058044 0.000410982978219223 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5426 174.956009 0.00032650262198811607 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5427 175.037811 0.0002768742956548833 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5428 176.088074 0.03127428729130297 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5429 177.046158 0.0005020672641996687 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5430 177.114334 0.0004990087564436536 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5431 178.047531 0.0014248455425655015 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5432 180.057053 0.005532799354264384 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5433 180.989395 0.00038196535035019103 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5434 183.042938 0.005530939516658839 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5435 184.037766 0.029326397998902257 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5436 184.042511 0.0002711884255085261 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5437 185.059738 0.00314195567613138 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5438 186.053543 0.0056408673722452935 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5439 187.056549 0.0014566715435984773 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5440 188.946579 0.0002932250387092377 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5441 189.0168 0.11592097024883424 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5442 189.142578 0.00028667834732204716 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5443 190.020325 0.0016003341694944403 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5444 190.835388 0.00025875917498916645 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5445 191.021194 0.0004849112022723277 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5446 192.063446 0.0006000860907887386 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5447 193.083572 0.0010276940383343164 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5448 196.037918 0.0054550895954886035 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5449 196.094574 0.03553134616818205 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5450 197.052063 0.0013725865420181624 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5451 198.040985 0.006901638122207303 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5452 198.045624 0.00037046051613994423 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5453 198.046951 0.0003698198882937773 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5454 198.05368 0.0023213634443229715 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5455 198.067429 0.0004672431725635006 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5456 200.06279 0.03456735883258212 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5457 200.068176 0.00046023715730167327 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5458 200.088364 0.001988725804470021 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5459 200.119125 0.007390743361118214 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5460 202.104156 0.0025282186683278298 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5461 205.738113 0.0006132993460045164 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5462 208.037827 0.00029975330019977936 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5463 209.058243 0.0033432001906224143 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5464 210.054001 0.004361671323590629 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5465 210.10379 0.0003798312059526181 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5466 211.048676 0.0075967289228706745 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5467 212.069534 0.0005135232997720168 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5468 213.064606 0.0003679723103001198 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5469 213.089676 0.0003541166645497339 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5470 214.085266 0.00035564957771293146 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5471 215.063171 0.0003522414423675164 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5472 215.098907 0.00039426676876081103 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5473 216.037827 0.0003020529368859733 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5474 216.064178 0.0004228620393250627 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5475 217.05867 0.014320564946459105 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5476 218.053207 0.0018957559328546109 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5477 219.061584 0.0011287242032592452 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5478 220.069138 0.0775021544030616 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5479 220.094727 0.0016580534519515877 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5480 222.040756 0.002041767928807167 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5481 222.110077 0.0019133786634835 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5482 222.658951 0.0002773015681822483 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5483 222.923111 0.000279738144492534 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5484 224.05687 0.016811786649494898 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5485 225.051895 0.0034636919837607734 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5486 225.064728 0.00099511643141362 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5487 235.048904 0.0031545540248362714 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5488 235.105484 0.00036593968896732294 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5489 236.044281 0.01191545389522747 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5490 236.119171 0.003950622853268769 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5491 236.966446 0.002655268397212738 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5492 237.064941 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5493 237.160233 0.0019288441190239178 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5494 237.167175 0.0005660259981228768 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5495 237.959915 0.0002896140979191371 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5496 238.059998 0.17378414210559653 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5497 240.100739 0.015907710700728828 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5498 242.116028 0.011354023964992167 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5499 246.085022 0.00047667334392127947 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5500 247.105225 0.0003922229827134659 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5501 249.051941 0.00044023754633593944 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5502 250.059708 0.0006639126125762438 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5503 255.111282 0.03871840696594517 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5504 255.119064 0.00025667716774739645 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5505 256.046326 0.0005889427700618221 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5506 256.108521 0.00027169208703646145 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5507 256.125946 0.016092308130017528 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5508 262.059937 0.0010973475634978645 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5509 263.054688 0.005329530471305824 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5510 263.06781 0.0014689743781113305 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5511 264.059143 0.00029914592581239074 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5512 264.075165 0.0020577430021695552 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5513 265.070343 0.004145413919440368 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5514 267.111481 0.001245180721623555 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5515 269.128082 0.000307040860741596 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5516 270.122314 0.0003520126753402928 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5517 275.067749 0.0016292152852832253 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5518 276.006836 0.0015722851091664503 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5519 276.075378 0.0017710711721560866 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5520 276.119965 0.002749274171242688 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5521 276.131866 0.6865374451498334 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5522 276.252747 0.0012568050269878847 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5523 277.048218 0.0013148211053933868 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5524 277.071198 0.0009897328597092768 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5525 278.077911 0.0011554000737152106 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5526 278.914398 0.0009748881335030817 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5527 279.111115 0.001246339273982852 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5528 281.11554 0.0004196525959011586 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5529 281.438843 0.0003029128233943065 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5530 285.475433 0.0002998333222290088 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5531 288.935699 0.0003662972228357863 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5532 291.087097 0.000579025363699449 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5533 292.650269 0.0002777879485367618 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5534 293.04364 0.0005311241819039333 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5535 293.059113 0.0012932241044143465 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5536 293.126923 0.0005227241430880283 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5537 294.123108 0.06801566978823999 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5538 295.0737 0.005240034761021261 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5539 296.000336 0.0003294079237615369 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5540 296.138 0.315875201833406 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5541 300.076691 0.0058221301709092295 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5542 305.176178 0.0011460324025283728 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5543 306.122742 0.0011337062775973919 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5544 311.069275 0.0003583850868155784 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5545 313.009003 0.00030854169542577313 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5546 313.095673 0.0004275490532715473 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5547 314.091248 0.0017163648309960098 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5548 315.080872 0.01573777145812253 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5549 319.117828 0.00044573169566974007 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5550 320.121887 0.0017154658953373104 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5551 320.138214 0.0003558676342635913 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5552 320.471252 0.00035493699428143695 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5553 321.133636 0.002146281870642168 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5554 323.080078 0.0014999928967331733 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5555 326.986115 0.00044117595868884953 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5556 327.061859 0.0004275066651656683 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5557 330.12265 0.0036380415026043746 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5558 333.070892 0.0012354738392507348 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5559 333.134094 0.001771472455969165 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5560 334.079315 0.0013376202489491097 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5561 334.141541 0.004174720037004204 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5562 335.086487 0.010807028289552208 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5563 341.332153 0.00031504268688332027 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5564 342.981567 0.0003513350813618781 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5565 343.086792 0.0018887606018128168 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5566 346.062927 0.00045217381910978764 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5567 347.149292 0.11457247174496418 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5568 352.986023 0.00036456540376035096 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5569 353.077148 0.00948304699207917 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5570 355.093201 0.1673386424038817 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5571 359.071106 0.0003064537852782476 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5572 361.076965 0.0003916274937823988 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5573 363.093048 0.018328400455857135 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5574 364.983582 0.0011433062149318047 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5575 366.072357 0.0017235802486559118 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5576 366.979248 0.00041803982131117894 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5577 367.080841 0.004475127400079404 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5578 368.088684 0.000622029460921694 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5579 381.083282 0.07383952560793988 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5580 383.098785 0.2098176341705994 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5581 392.978241 0.0018915582640625878 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5582 392.996979 0.0004183346677121142 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5583 396.094604 0.00044081319014334207 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5584 399.070496 0.0003326826452973514 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5585 403.235382 0.0003393970721561196 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5586 408.094604 0.00040426539926392 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5587 412.984467 0.0016113127458062576 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5588 413.004364 0.0004642061929747807 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5589 414.475159 0.000296490064145799 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5590 417.11499 0.0015689858417127223 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5591 420.094391 0.0004080644282755269 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5592 421.102844 0.00148240926864293 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5593 431.549042 0.0002818446976522176 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5594 432.989746 0.001184217727468806 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5595 433.165009 0.00043059399252761007 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5596 433.199219 0.0009676354289436462 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5597 437.121246 0.031786200754153206 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5598 439.161224 0.0011635422051306794 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5599 445.236023 0.0002768415498223691 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5600 452.979248 0.0003071482328862393 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5601 452.99527 0.0003729168312349442 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5602 453.169067 0.0004834064947498426 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5603 455.433136 0.00042643216783874727 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5604 464.316681 0.00031047602587274797 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5605 465.176758 0.001642354020963433 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5606 465.245758 0.0005366979252855096 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5607 472.984558 0.0003161103732661254 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5608 473.177307 0.0015239743101725567 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5609 476.156433 0.002024104172348744 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5610 477.425873 0.0003213443186282538 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5611 492.886322 0.0004405705605430201 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5612 493.010895 0.00040007974983652573 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5613 493.153717 0.0012804838750438566 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5614 493.182373 0.354227542160057 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5615 493.473297 0.00031034269214556663 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5616 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5617 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5618 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5619 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5620 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5621 SMILES=CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3)C(F)(F)F)C |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5622 INCHI=InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+ |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5623 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5624 SCANS=2000 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5625 COMPOUND_NAME=Pesticide8_Hydramethylnon_C25H24F6N4_2(1H)-Pyrimidinone, tetrahydro-5,5-dimethyl-, 2-[(2E)-3-[4-(trifluoromethyl)phenyl]-1-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-propen-1-ylidene]hydrazone |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5626 ADDUCT=M+Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5627 PRECURSOR_MZ=529.16 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5628 PARENT_MASS=530.1672764519907 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5629 INCHIKEY=IQVNEKKDSLOHHK-FNCQTZNRSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5630 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5631 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5632 FILE_NAME=Pesticide_Mix8_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5633 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5634 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5635 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5636 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5637 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5638 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5639 SPECTRUM_ID=CCMSLIB00001058430 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5640 72.183983 0.014712441476438437 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5641 75.005913 0.01702977910766243 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5642 75.577415 0.01769783148253591 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5643 75.876038 0.015997872554884485 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5644 82.601097 0.01713160387432782 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5645 91.261093 0.017866985439274775 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5646 94.416267 0.01904454897110627 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5647 95.993202 0.015866200267381888 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5648 98.562958 0.017142510884656632 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5649 100.140732 0.01946698723488809 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5650 100.990898 0.01959508339859022 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5651 101.818794 0.019836710030548873 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5652 105.979851 0.01654108508620539 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5653 109.430138 0.017517699945405207 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5654 112.706726 0.017725839889480614 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5655 112.733688 0.01766589413837176 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5656 121.351082 0.0212031772485954 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5657 131.575363 0.016442914515623505 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5658 131.837006 0.016755671651043767 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5659 137.72374 0.017597670167126173 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5660 141.738235 0.018309906055064065 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5661 145.027237 0.48354642470059817 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5662 148.258057 0.017206696337075666 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5663 148.329575 0.01812674337507276 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5664 159.042877 0.07514692888975406 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5665 163.24321 0.02023087714980208 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5666 168.940292 0.02067859593953872 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5667 173.126877 0.016773334558081 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5668 176.495209 0.020999228954725908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5669 177.371414 0.01700676104218596 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5670 182.226822 0.01900854908871279 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5671 184.569061 0.017342470198949113 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5672 189.017075 0.028150172743612208 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5673 196.094238 0.02909838734630682 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5674 216.590378 0.017620487050119017 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5675 219.085739 0.01799819081812055 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5676 219.104187 0.02087232031865987 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5677 219.945663 0.020042368314035552 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5678 220.069489 0.034448814541239436 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5679 237.065247 0.8350735703745326 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5680 238.060349 0.1305237833280455 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5681 252.850342 0.020069309302656737 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5682 255.111694 0.019253056733040688 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5683 276.132233 0.5273990049150686 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5684 282.30896 0.019187862404211695 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5685 287.440674 0.02186895663528507 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5686 288.501007 0.022144999271108596 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5687 294.122406 0.08450001037627747 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5688 296.009216 0.020471091052238242 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5689 296.138397 0.3250833094214163 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5690 302.472839 0.017888641814922307 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5691 343.03479 0.018737546345905767 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5692 347.149872 0.09778755371706753 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5693 352.983368 0.02392435040517561 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5694 355.093811 0.11196240655998424 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5695 364.982422 0.02570699992101915 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5696 381.083862 0.03180450539212455 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5697 383.099121 0.17244054000764442 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5698 388.982544 0.02347209165314608 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5699 401.193024 0.018994642469444885 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5700 404.996704 0.023896089776053734 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5701 421.150574 0.02198434572320613 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5702 448.982819 0.02051339942845536 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5703 480.024628 0.026244246268827376 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5704 493.182983 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5705 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5706 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5707 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5708 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5709 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5710 SMILES=CN=C(NCC1=CN=C(S1)Cl)N[N+](=O)[O-] |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5711 INCHI=InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5712 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5713 SCANS=779 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5714 COMPOUND_NAME=Pesticide5_Clothianidin_C6H8ClN5O2S_[C(E)]-N-[(2-Chloro-5-thiazolyl)methyl]-N?-methyl-N?-nitroguanidine |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5715 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5716 PRECURSOR_MZ=248.002 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5717 PARENT_MASS=249.00927645199076 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5718 INCHIKEY=PGOOBECODWQEAB-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5719 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5720 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5721 FILE_NAME=Pesticide_Mix5_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5722 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5723 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5724 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5725 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5726 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5727 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5728 SPECTRUM_ID=CCMSLIB00001058433 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5729 70.484657 0.004086148951070888 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5730 72.398056 0.003690978720930855 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5731 78.642494 0.004200054092681119 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5732 85.999237 0.029396042150004874 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5733 91.125984 0.004138118502429443 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5734 92.024948 0.016013407078250507 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5735 95.024803 0.13564472804412708 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5736 96.684891 0.00419154625888018 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5737 97.85347 0.004754862505517408 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5738 98.338676 0.004009405081859077 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5739 101.092239 0.0039896766930743325 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5740 105.757645 0.003910520106131476 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5741 110.012215 0.00558535687805005 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5742 110.981178 0.004072255431505613 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5743 111.002266 0.5162985299747765 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5744 111.230286 0.004441214040167253 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5745 113.017715 0.005209576509645116 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5746 117.949081 0.004377784998883141 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5747 117.952423 0.1383606644579899 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5748 119.036331 0.014910210779191744 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5749 122.036064 0.08743891900419223 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5750 122.98951 0.009239713673738987 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5751 125.005295 0.008094186812422405 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5752 125.989098 0.007181225997951779 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5753 131.537354 0.003989945547448028 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5754 132.044296 0.01826772944972179 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5755 133.052109 0.01749229726843334 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5756 134.311462 0.004169359659652402 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5757 135.997314 0.021801534345790984 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5758 137.005539 0.008837678651275386 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5759 138.013092 0.025883293108305283 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5760 139.02092 0.007387640260504531 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5761 139.026398 0.111014492723212 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5762 141.012787 0.009586509864815511 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5763 146.851135 0.004525391557849449 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5764 148.993027 0.031224406415269773 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5765 150.000793 0.42799417009217205 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5766 150.00386 0.005099186551279971 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5767 151.00824 0.1386299380864754 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5768 157.192734 0.004204344690808511 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5769 157.412628 0.004410934773460248 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5770 157.710434 0.00431680843025278 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5771 159.424927 0.004257983922900765 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5772 163.008438 0.007625656338443114 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5773 164.016418 0.005395847627533037 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5774 165.024124 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5775 166.03212 0.14932406968400716 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5776 167.17746 0.004117912652524127 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5777 168.023834 0.1096905706076582 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5778 178.615234 0.004442906672897434 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5779 182.853668 0.0042707770266420895 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5780 184.017212 0.004048100378577843 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5781 193.427109 0.0038760608977025657 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5782 195.022217 0.09194658341444417 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5783 202.129517 0.004267253647154707 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5784 212.025177 0.07088666958578235 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5785 214.537796 0.004628396638953113 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5786 243.049667 0.005117397308228966 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5787 248.002258 0.2646512290114243 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5788 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5789 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5790 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5791 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5792 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5793 SMILES=CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5794 INCHI=InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5795 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5796 SCANS=1395 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5797 COMPOUND_NAME=Pesticide5_Sulfentrazone_C11H10Cl2F2N4O3S_N-{2,4-Dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5798 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5799 PRECURSOR_MZ=384.975 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5800 PARENT_MASS=385.9822764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5801 INCHIKEY=OORLZFUTLGXMEF-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5802 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5803 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5804 FILE_NAME=Pesticide_Mix5_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5805 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5806 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5807 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5808 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5809 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5810 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5811 SPECTRUM_ID=CCMSLIB00001058436 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5812 71.004745 0.0010126387285840442 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5813 73.66246 0.0006168711551698792 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5814 74.997383 0.0006133327129357936 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5815 76.968925 0.0009285049745238616 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5816 76.96994 0.023589147188160672 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5817 79.957123 0.0006535257396552816 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5818 80.656296 0.0006240518670590255 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5819 85.523643 0.0008461987108990649 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5820 85.672501 0.0077290532996299325 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5821 86.999954 0.0010485114011124944 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5822 88.718575 0.0006973944174318084 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5823 91.011246 0.0057829071780056175 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5824 91.927246 0.0013834292543350732 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5825 100.006767 0.0013680097191965171 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5826 101.014656 0.0010330184504403637 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5827 102.634399 0.0006902008162363632 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5828 105.814651 0.0006380082576129012 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5829 106.034904 0.0006783251286975161 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5830 108.117287 0.0006550391347376335 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5831 108.903709 0.0012462581275879169 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5832 114.249596 0.0007213985301809109 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5833 115.188377 0.0006477616639451286 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5834 121.047569 0.0006343961621478309 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5835 125.399612 0.0006995662958939841 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5836 126.009872 0.0013757288121923443 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5837 128.026886 0.002892747034302084 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5838 130.816605 0.0006371492475155663 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5839 137.724014 0.000698780226178696 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5840 140.025665 0.0025487212500937438 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5841 148.033096 0.009085975717518647 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5842 148.244263 0.0006515173831437137 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5843 148.991714 0.0007471432341603537 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5844 150.870178 0.0007358950837205191 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5845 153.022903 0.0008203115710649264 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5846 161.98671 0.0015498579270170417 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5847 162.994598 0.0013297479506049212 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5848 164.986404 0.001018077779847797 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5849 166.98233 0.006980267777202592 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5850 171.960571 0.017545918237321646 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5851 174.011169 0.0013483181796368376 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5852 177.010529 0.0010365989463825076 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5853 177.981766 0.000836342962328914 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5854 178.018372 0.0011369146055022815 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5855 179.997604 0.0008616634477157844 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5856 183.921921 0.0007781250965949846 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5857 184.039093 0.0025880948255743194 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5858 187.764847 0.0007022312350576189 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5859 189.981964 0.013172007240282583 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5860 196.955811 0.003518157030767643 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5861 196.968262 0.0007676264268915329 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5862 198.947662 0.13422350952684287 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5863 199.955612 0.041204409676230944 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5864 199.960312 0.0009417297631036323 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5865 200.963211 0.009059503331626024 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5866 201.951065 0.0027709598040176336 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5867 202.981277 0.0008106813556124172 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5868 203.997116 0.004545041119888115 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5869 207.971817 0.0009808829135279568 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5870 208.980331 0.004627999808406643 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5871 209.987717 0.00321251976978872 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5872 211.967926 0.00256484940026109 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5873 212.963379 0.00546230287406459 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5874 212.987335 0.0009151852090414304 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5875 213.994827 0.004130524233366549 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5876 216.384766 0.0008576347364475222 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5877 219.961761 0.0028326037313505916 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5878 220.015915 0.0008771861566682608 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5879 221.023911 0.010971283820257208 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5880 223.943344 0.000683615863832715 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5881 225.958694 0.05228378978474091 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5882 230.209122 0.0007639862956616391 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5883 231.000473 0.020935852886347854 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5884 231.006332 0.0009091097109184675 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5885 231.008835 0.0012232436406363065 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5886 238.966034 0.0007525000789790397 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5887 239.973953 0.07191195147810019 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5888 244.956665 0.014104734265790836 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5889 250.516235 0.000775792903637482 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5890 250.521881 0.0008007730993923692 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5891 255.99646 0.005466550525327699 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5892 257.000641 0.004824427667273014 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5893 257.97522 0.0006759561685488737 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5894 260.994995 0.0008253283637057464 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5895 266.984589 0.005922032371735394 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5896 270.013031 0.003070683425550562 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5897 271.02063 0.001450069719788936 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5898 278.978668 0.004337032126678366 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5899 286.991455 0.00253153914632447 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5900 298.729218 0.0007216693838254212 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5901 299.00119 0.022420047559553753 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5902 301.030762 0.0012257625801871423 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5903 305.989655 0.12841769857936872 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5904 306.439484 0.0006332993233834949 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5905 306.997375 0.5469227643381627 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5906 323.142273 0.0006199217638558948 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5907 334.979034 0.033598795814457585 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5908 358.147003 0.0008875477958826405 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5909 364.968658 0.0066894378984191484 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5910 384.776031 0.0013127628097950553 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5911 384.974792 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5912 385.179077 0.002505494424177111 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5913 388.620514 0.0007567461860605067 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5914 409.127106 0.0007525563880844502 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5915 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5916 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5917 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5918 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5919 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5920 SMILES=CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5921 INCHI=InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5922 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5923 SCANS=1667 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5924 COMPOUND_NAME=Pesticide5_Ethiprole_C13H9Cl2F3N4OS_1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethylsulfinyl)- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5925 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5926 PRECURSOR_MZ=394.975 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5927 PARENT_MASS=395.9822764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5928 INCHIKEY=FNELVJVBIYMIMC-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5929 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5930 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5931 FILE_NAME=Pesticide_Mix5_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5932 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5933 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5934 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5935 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5936 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5937 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5938 SPECTRUM_ID=CCMSLIB00001058442 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5939 71.453072 0.003440750867123724 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5940 71.554443 0.0025402052384224847 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5941 76.006546 0.0013773088843546367 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5942 77.014259 0.002456655822634127 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5943 78.126572 0.0012939681683673398 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5944 82.617233 0.0029622496939708228 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5945 85.965149 0.0013671400079242973 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5946 87.434921 0.0014671668717079489 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5947 88.006538 0.002520527370192008 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5948 101.750778 0.0016422647218892453 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5949 102.94899 0.0026299878499218246 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5950 103.031525 0.0013438492384386879 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5951 108.713425 0.001273559744307299 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5952 113.014847 0.007457782185614893 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5953 122.513794 0.0014729778567458291 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5954 126.021278 0.0013625274431069288 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5955 143.005447 0.002688186441043524 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5956 144.991501 0.001464611368399571 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5957 146.938934 0.005625959026850756 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5958 148.799133 0.00162992951579566 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5959 148.991287 0.0032382175465924703 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5960 150.003845 0.02798100329573252 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5961 155.318848 0.0013694839248328183 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5962 162.156479 0.0013391280470307807 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5963 163.008911 0.0019541374934543532 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5964 163.011902 0.028981994257019403 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5965 169.562042 0.0013938202246502136 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5966 170.010071 0.1735349109742758 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5967 176.104843 0.0013369220516506962 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5968 180.998169 0.001523675657353738 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5969 182.010025 0.07206178324277177 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5970 182.013519 0.0019759519683360933 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5971 183.017914 0.39840529265979946 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5972 183.432541 0.0015329460126322363 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5973 186.929932 0.0016419345655371022 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5974 190.928696 0.005734478219185536 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5975 198.988266 0.002718575142164936 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5976 206.628464 0.0014416856096929986 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5977 208.958923 0.009424264614378055 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5978 210.782974 0.001638336846131891 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5979 212.949738 0.008877783329919325 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5980 214.990036 0.006247600465429296 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5981 216.979263 0.008361842353343297 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5982 217.986984 0.31041753864408683 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5983 218.009903 0.002113841808780511 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5984 218.994827 0.06161208840704218 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5985 219.781616 0.0017380715087356126 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5986 221.305435 0.0013435622761848592 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5987 223.983871 0.0031486643764520716 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5988 226.98996 0.0025850538846737764 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5989 229.95256 0.001599077655156875 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5990 233.981323 0.047877999269318045 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5991 234.947571 0.0022679375307438757 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5992 235.955963 0.0018648749205845937 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5993 238.043655 0.001467945326290438 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5994 239.777512 0.0014997748258061452 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5995 242.984955 0.009201347567143312 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5996 243.989532 0.11685248293369352 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5997 245.981659 0.019071417195199485 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5998 246.551804 0.0014512822723792697 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
5999 246.989456 0.04175013860403837 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6000 249.295547 0.001741858255583876 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6001 249.958633 0.9715319786120612 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6002 250.620621 0.0016540753986261998 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6003 253.986771 0.01529759962110517 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6004 255.990158 0.0015257659695992953 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6005 261.958527 0.37848837954033604 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6006 261.966583 0.0027538815460984877 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6007 262.952698 0.002641337826104045 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6008 265.136108 0.0014662951865313661 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6009 267.989624 0.07473199113678632 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6010 271.984894 0.016789163414051757 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6011 275.9505 0.0017251228194907933 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6012 277.953857 0.4090826208162464 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6013 278.962097 0.026712717498146746 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6014 281.99295 0.06943050983623375 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6015 283.000824 0.017412005731813448 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6016 287.962372 0.047838301830109765 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6017 289.514435 0.0014709791714040382 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6018 303.957458 0.026548852230468517 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6019 313.964783 0.28699476994192974 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6020 313.975311 0.002938267178662248 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6021 317.959991 0.002984418488289765 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6022 317.96936 0.11006806980081855 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6023 329.960754 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6024 330.967926 0.8523049709254491 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6025 336.439178 0.001785406056295793 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6026 348.934143 0.0016916097155518877 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6027 358.998749 0.003219633855645755 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6028 365.936249 0.01722800264420595 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6029 366.944489 0.005601947002895686 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6030 371.084625 0.0016089084636377341 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6031 401.606567 0.0017106823327913616 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6032 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6033 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6034 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6035 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6036 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6037 SMILES=CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6038 INCHI=InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6039 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6040 SCANS=1661 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6041 COMPOUND_NAME=Pesticide5_Ethiprole_C13H9Cl2F3N4OS_1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethylsulfinyl)- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6042 ADDUCT=M+Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6043 PRECURSOR_MZ=430.952 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6044 PARENT_MASS=431.9592764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6045 INCHIKEY=FNELVJVBIYMIMC-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6046 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6047 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6048 FILE_NAME=Pesticide_Mix5_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6049 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6050 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6051 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6052 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6053 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6054 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6055 SPECTRUM_ID=CCMSLIB00001058444 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6056 70.720016 0.0038877080518742797 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6057 71.388535 0.003765363324250746 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6058 72.030617 0.0036423577386380723 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6059 73.205994 0.003639367160119971 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6060 75.224472 0.0035398120051203102 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6061 75.586723 0.003968400104564129 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6062 76.949249 0.0066904991048977345 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6063 79.195114 0.003940850023860138 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6064 82.96183 0.004175719768134201 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6065 82.963089 0.00444045342116297 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6066 88.006561 0.008345785330160444 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6067 92.669525 0.004225855662627566 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6068 92.995735 0.007502813592226077 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6069 96.987022 0.0043071497127461535 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6070 106.846352 0.004321867061545669 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6071 108.990837 0.007130262345687583 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6072 109.422478 0.004455209891861809 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6073 111.576317 0.004455740601624552 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6074 112.957626 0.0046126357673583 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6075 112.985817 0.008458843773019678 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6076 118.995392 0.00504495123685957 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6077 120.939651 0.011090244298458393 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6078 120.962364 0.0077040932128122006 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6079 128.386642 0.0041529201167341875 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6080 129.66655 0.004395941509142816 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6081 132.990982 0.007989600911723044 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6082 133.349945 0.004813275829938107 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6083 136.985779 0.007182914291131764 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6084 144.332199 0.005180880606091139 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6085 146.961456 0.04311928437515991 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6086 146.96431 0.00407957046515567 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6087 147.60434 0.005042625400594461 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6088 148.95726 0.025520973001748156 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6089 150.00386 0.010945331591655654 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6090 158.951523 0.008183221259045729 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6091 164.927658 0.018673438491420464 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6092 170.010132 0.23111744285328376 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6093 174.956207 0.1333189422076915 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6094 182.010071 0.022572858208105624 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6095 183.01799 0.16768453228853827 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6096 185.046173 0.004673631873177516 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6097 192.989609 0.005113541154672005 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6098 194.987946 0.007018001128943518 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6099 196.98732 0.005685604008979187 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6100 204.990173 0.005679465590031659 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6101 205.51944 0.004487692886108798 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6102 210.537231 0.004485640154212256 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6103 217.987015 0.09144810657924958 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6104 218.582809 0.004374124259155609 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6105 218.988754 0.0072280851317028045 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6106 218.994904 0.03186108133431127 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6107 228.989822 0.02084450124933507 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6108 233.98201 0.054856400850317406 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6109 234.982651 0.004961040436884481 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6110 238.897766 0.028848140804564645 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6111 240.990128 0.00819381222487952 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6112 243.989609 0.05920922732265452 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6113 244.98494 0.00585452538873381 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6114 245.003128 0.004439736774482226 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6115 246.98938 0.0328217190263477 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6116 246.999268 0.034179737474220935 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6117 249.95874 0.558719888727265 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6118 249.966202 0.008185179841971708 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6119 250.897461 0.07885360317754363 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6120 256.984741 0.008109257982634262 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6121 258.999817 0.008445550438506892 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6122 261.952545 0.0074499710639796815 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6123 261.958527 0.0700003676658835 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6124 262.994202 0.00508713383454829 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6125 264.989838 0.01034316696186067 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6126 266.987549 0.00913285734493588 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6127 267.005127 0.017194416440527566 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6128 267.989685 0.028243855671354467 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6129 276.990509 0.007592984061110515 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6130 277.953918 0.21657163436669083 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6131 278.915771 0.006560986298370331 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6132 278.962158 0.009503755240602617 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6133 278.986481 0.018314871686405988 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6134 281.992676 0.03114499208351167 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6135 283.000732 0.024785823097010204 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6136 284.97995 0.006229531845449774 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6137 287.962646 0.03363198193690372 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6138 294.887939 0.05561497174904133 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6139 294.981598 0.008617145131123655 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6140 300.99118 0.007764450141435281 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6141 302.98703 0.03072848405734208 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6142 303.006073 0.006323538151825053 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6143 303.957611 0.016882470055427715 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6144 306.982147 0.02188708533202483 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6145 307.0 0.007417750333704755 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6146 310.995392 0.021302714629180135 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6147 313.964844 0.20927215274613725 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6148 314.987091 0.00708001217005872 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6149 317.969513 0.1048106143729663 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6150 321.985626 0.005219619004173442 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6151 322.994995 0.007442646484784848 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6152 326.987823 0.009801200437455696 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6153 329.949493 0.009793240552634908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6154 329.960846 0.8205407722782881 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6155 330.968018 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6156 330.983734 0.02844794922530912 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6157 331.002289 0.01769063491767558 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6158 340.984314 0.024003160242147673 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6159 342.981903 0.008458121706140683 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6160 342.999969 0.007223669002963577 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6161 346.993286 0.006435620400477441 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6162 350.987549 0.048426166184769893 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6163 351.006866 0.006073858483796328 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6164 358.998932 0.05967681685846674 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6165 365.938202 0.008522778552929244 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6166 366.942902 0.004600021506255005 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6167 370.977966 0.00708563460390386 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6168 370.992889 0.033999918703373065 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6169 371.01355 0.009844110547609008 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6170 377.649384 0.004917416396496388 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6171 390.980469 0.0753938955715346 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6172 391.000275 0.03185158277325808 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6173 394.975861 0.05313200135980969 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6174 410.987671 0.030580275501886 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6175 411.005737 0.007930550999805231 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6176 413.00473 0.0056309512614535605 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6177 426.910217 0.005483359428086576 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6178 430.978149 0.005785255623197845 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6179 430.995117 0.03746632024152886 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6180 431.014221 0.008326180028806703 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6181 431.031189 0.004807570874526615 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6182 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6183 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6184 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6185 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6186 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6187 SMILES=C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6188 INCHI=InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6189 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6190 SCANS=2023 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6191 COMPOUND_NAME=Pesticide5_Fipronil_C12H4Cl2F6N4OS_5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6192 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6193 PRECURSOR_MZ=434.931 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6194 PARENT_MASS=435.93827645199076 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6195 INCHIKEY=ZOCSXAVNDGMNBV-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6196 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6197 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6198 FILE_NAME=Pesticide_Mix5_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6199 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6200 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6201 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6202 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6203 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6204 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6205 SPECTRUM_ID=CCMSLIB00001058449 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6206 71.129341 0.0010032100773266167 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6207 71.452934 0.0018839784905266873 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6208 75.572845 0.0013100256385060883 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6209 76.298401 0.0011714123889111708 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6210 77.013947 0.0014213675190027754 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6211 84.990173 0.018228029294274303 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6212 95.978416 0.0012713630821555195 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6213 98.352539 0.0015088232005839603 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6214 101.640862 0.000995295053374617 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6215 101.83432 0.0011852927271589688 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6216 113.014572 0.007691263556222226 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6217 117.713699 0.0012053595958481061 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6218 125.541924 0.0012184476922336483 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6219 135.915359 0.0013136421768886464 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6220 143.005051 0.006670338644859063 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6221 148.259247 0.001125105406638538 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6222 148.991302 0.004981476003882374 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6223 150.003387 0.011900998467906246 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6224 150.799454 0.0012370567907528918 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6225 159.610291 0.0012150138921277654 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6226 162.003342 0.0012689085235749924 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6227 163.011459 0.023326065246338217 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6228 165.581512 0.0011877692193541143 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6229 170.010071 0.06402156161262894 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6230 176.897781 0.001305699203279162 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6231 176.901688 0.001467189455216338 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6232 181.369476 0.0010933356428376622 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6233 182.010025 0.052509954598687694 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6234 183.017914 0.2899278712720389 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6235 190.975647 0.0013326542271028187 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6236 196.294159 0.0014148425843774565 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6237 208.958221 0.011239802752955897 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6238 210.379364 0.0011688798720100107 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6239 212.761246 0.0011468658004267402 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6240 212.949707 0.008885895111738566 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6241 214.990051 0.001582185850592784 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6242 216.978516 0.007050243249963903 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6243 217.987015 0.10158214749811496 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6244 218.009918 0.004854784985481206 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6245 228.944611 0.0014602118109508606 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6246 229.993103 0.0013604543841143535 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6247 231.597794 0.001166252852614185 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6248 233.981308 0.01756711533216755 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6249 240.944855 0.0013763205284520238 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6250 242.98497 0.005903623983283333 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6251 243.989548 0.11373564564516388 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6252 244.921265 0.002248071847977797 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6253 245.981796 0.001371730639276146 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6254 246.243652 0.0011595450543853175 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6255 249.852798 0.0014446325581954985 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6256 249.958649 0.874717982449104 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6257 253.98671 0.029542806378643736 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6258 255.990173 0.002084421950459628 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6259 260.951019 0.0011790494200503746 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6260 262.952698 0.0021181298930742945 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6261 267.989655 0.057697563890715994 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6262 267.996948 0.002379742923090498 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6263 271.440125 0.001302953366403029 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6264 271.984955 0.0015162341275889175 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6265 272.251099 0.001194223089086038 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6266 275.961395 0.0022266842001828885 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6267 276.945679 0.0012072725823400125 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6268 277.953857 0.35581740009304863 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6269 278.996368 0.005411931180113263 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6270 280.957153 0.02816911988834165 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6271 281.992981 0.12480886528804967 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6272 283.000671 0.0014668408988818122 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6273 285.654175 0.0011315041290327755 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6274 287.962341 0.03447059342563329 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6275 303.957581 0.002239048487558757 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6276 305.026031 0.0012859434158150578 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6277 317.969421 0.2401839154220076 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6278 317.980164 0.0017836999211974396 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6279 321.702148 0.0013292919931978246 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6280 329.798859 0.0017035459999037428 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6281 329.960785 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6282 332.964508 0.005939807164744197 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6283 348.934174 0.0015878087499719249 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6284 350.643738 0.0013231122308889353 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6285 350.988098 0.006597651925946128 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6286 364.929291 0.005238639143792213 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6287 365.936493 0.045375362969855455 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6288 398.955414 0.015538201073267772 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6289 399.101044 0.0015206536866507307 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6290 434.932281 0.010511578938924807 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6291 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6292 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6293 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6294 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6295 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6296 SMILES=CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6297 INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6298 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6299 SCANS=2024 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6300 COMPOUND_NAME=Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6301 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6302 PRECURSOR_MZ=681.016 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6303 PARENT_MASS=682.0232764519907 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6304 INCHIKEY=YXKMMRDKEKCERS-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6305 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6306 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6307 FILE_NAME=Pesticide_Mix5_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6308 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6309 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6310 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6311 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6312 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6313 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6314 SPECTRUM_ID=CCMSLIB00001058452 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6315 70.740021 0.0002892335368418795 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6316 73.194984 0.00024321700369009478 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6317 74.981514 0.00030779379171539675 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6318 78.985428 0.0005977153417574384 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6319 79.063889 0.00026886449536102217 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6320 79.956947 0.00032184164191609597 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6321 81.176331 0.00025621038840173904 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6322 94.600281 0.000268701083433088 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6323 95.333923 0.0003105347193652926 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6324 95.777817 0.00028998186551803954 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6325 95.96859 0.00031344515562204794 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6326 97.476707 0.00027892936219937675 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6327 109.497665 0.00029353245340879146 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6328 116.99588 0.0012353338336539674 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6329 119.110863 0.00027130887412943463 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6330 124.931381 0.0002660764617216963 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6331 125.730911 0.00028882828985428834 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6332 126.905174 0.05793699871223397 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6333 127.692604 0.0003320311259836865 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6334 133.032791 0.0030199739450019213 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6335 134.65239 0.00027870795363071156 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6336 145.017151 0.00029079368825230185 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6337 174.016022 0.010963091975383147 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6338 175.731339 0.0002805736686716843 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6339 181.257706 0.00030915327369184816 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6340 181.715729 0.0002798301860863001 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6341 185.022232 0.000634970916438637 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6342 188.013382 0.00034988622398495443 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6343 194.022354 0.06704097069193066 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6344 194.027466 0.00028992347804933594 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6345 205.028397 0.0032549352853415044 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6346 212.033035 0.0003929113965452824 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6347 213.945068 0.00034693949423247937 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6348 214.028961 0.17565908499351848 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6349 232.038773 0.0057441460378116795 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6350 234.034805 0.043107136141531964 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6351 234.041534 0.0005152223846914745 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6352 237.868683 0.0015009132333887306 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6353 253.926163 0.00038485132205185406 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6354 253.932755 0.002512004632081179 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6355 254.041397 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6356 254.146027 0.0009599938019523203 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6357 254.153717 0.0014451067051875937 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6358 258.018066 0.0017610793003669711 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6359 262.654633 0.0003263835659865636 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6360 271.921143 0.15996048125973336 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6361 274.047394 0.02983880126985875 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6362 285.09967 0.00038707009752744016 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6363 306.421631 0.0014471351808032257 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6364 334.04187 0.0003491247379539663 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6365 346.916534 0.0004807585693881996 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6366 405.962524 0.001124815366198527 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6367 479.575623 0.0003758467568428378 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6368 563.093628 0.0003575618948489465 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6369 581.203064 0.0003321600682130744 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6370 592.728577 0.0003481721183153583 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6371 649.71106 0.00036904960747254333 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6372 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6373 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6374 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6375 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6376 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6377 SMILES=CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6378 INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6379 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6380 SCANS=1971 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6381 COMPOUND_NAME=Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6382 ADDUCT=M+Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6383 PRECURSOR_MZ=716.992 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6384 PARENT_MASS=717.9992764519907 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6385 INCHIKEY=YXKMMRDKEKCERS-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6386 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6387 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6388 FILE_NAME=Pesticide_Mix5_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6389 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6390 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6391 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6392 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6393 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6394 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6395 SPECTRUM_ID=CCMSLIB00001058458 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6396 78.97361 0.00030838954876090456 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6397 79.956779 0.000305687917718377 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6398 82.784874 0.00034101735567970204 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6399 83.544716 0.00029711457086721533 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6400 83.878723 0.00039196057753756444 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6401 85.172493 0.000312520302146771 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6402 87.49292 0.00034744128298175325 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6403 93.645157 0.00031534137951769317 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6404 110.739784 0.00031129670561199637 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6405 111.19577 0.0003118927310907722 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6406 112.149467 0.0002993055734938692 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6407 118.817024 0.0003136729319470567 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6408 121.866798 0.00033017518881842524 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6409 126.905197 0.037537788739648956 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6410 133.032852 0.0027843816787744458 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6411 139.651947 0.00027507192090671996 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6412 151.348526 0.0003571970299932644 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6413 154.281631 0.00029919204480460907 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6414 170.192078 0.0002989557923195428 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6415 174.016037 0.0058808310930562645 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6416 179.693329 0.00033546494496146254 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6417 185.022247 0.0007410765671241752 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6418 194.022385 0.05011519870042395 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6419 196.884369 0.00037224599277961513 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6420 201.472794 0.00043535714932305976 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6421 202.446732 0.00034772735789382914 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6422 205.028397 0.0018675078382428686 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6423 212.033051 0.00043224922307446694 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6424 214.028976 0.14237526889990515 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6425 227.798203 0.0003944039468329826 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6426 232.039551 0.005540042342313366 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6427 234.03479 0.038048249907356266 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6428 236.149445 0.0007123288311506702 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6429 237.868103 0.0022370953537359313 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6430 253.930969 0.0022340086857174824 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6431 254.041382 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6432 254.148926 0.0022549753402181035 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6433 254.154694 0.0005821133511861894 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6434 258.018066 0.0015949558980382834 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6435 271.799957 0.00037950039989465413 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6436 271.806305 0.0003839479321218562 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6437 271.92218 0.17284037542272346 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6438 274.047394 0.08925392075289643 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6439 274.055969 0.0006126399906773597 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6440 306.421631 0.001604061131535462 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6441 315.286621 0.0003830297794030247 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6442 405.962219 0.004073367430890103 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6443 436.32077 0.00038301025108200895 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6444 447.176361 0.00035167536851231633 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6445 484.332703 0.0003584478933862859 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6446 607.278015 0.0003944713629467001 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6447 610.201599 0.00035151647865231913 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6448 632.82312 0.0004322436240831766 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6449 681.013611 0.0011754550213838061 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6450 END IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6451 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6452 BEGIN IONS |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6453 CHARGE=1- |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6454 IONMODE=negative |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6455 SMILES=C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6456 INCHI=InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21) |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6457 PUBMED=n/a |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6458 SCANS=1819 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6459 COMPOUND_NAME=Pesticide5_Prothioconazole_C14H15Cl2N3OS_Redigo |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6460 ADDUCT=M-H |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6461 PRECURSOR_MZ=342.024 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6462 PARENT_MASS=343.0312764519908 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6463 INCHIKEY=MNHVNIJQQRJYDH-UHFFFAOYSA-N |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6464 MS_LEVEL=2 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6465 INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6466 FILE_NAME=Pesticide_Mix5_neg.mzXML |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6467 PEPTIDE_SEQUENCE=*..* |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6468 ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6469 PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6470 DATA_COLLECTOR=lfnothias |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6471 SUBMIT_USER=mwang87 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6472 CONFIDENCE=1 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6473 SPECTRUM_ID=CCMSLIB00001058471 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6474 71.990753 0.015116774544023995 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6475 72.986069 0.0016825795325651884 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6476 74.670418 0.0013362726296112454 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6477 75.724503 0.0013244119027955264 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6478 86.642189 0.0012476389108325326 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6479 87.146202 0.001596097640330774 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6480 91.927261 0.001425194097605796 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6481 92.643082 0.0013633691011437684 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6482 98.989372 0.11760745931331651 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6483 99.997299 0.7075052541531572 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6484 100.024094 0.0021253587890629126 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6485 102.928947 0.0015047900211222238 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6486 105.755836 0.001316939194187164 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6487 108.527939 0.0014748761874386134 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6488 109.666077 0.0013635788794660302 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6489 110.036003 0.011329920389071362 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6490 111.127708 0.0014857822888041652 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6491 111.997559 0.0023746833316083517 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6492 114.013115 0.029289035849694257 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6493 118.041168 0.0019808910294971853 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6494 119.024933 0.002724093592573426 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6495 120.056686 0.006126454793160624 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6496 122.036072 0.053981011120850804 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6497 123.997589 0.0021668666401934798 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6498 125.006592 0.015438088121917475 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6499 125.016548 0.3418557721756947 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6500 134.036148 0.0023033735491672564 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6501 146.036026 0.012161220158205456 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6502 146.038376 0.001696504729899564 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6503 147.043732 0.026770572055826038 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6504 147.086044 0.0013877915691700021 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6505 148.051849 0.002256452715578696 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6506 149.925461 0.0013352702523049627 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6507 152.029037 0.005232454197725137 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6508 152.185623 0.0014520591321934373 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6509 153.000473 0.00250826881430397 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6510 153.013046 0.007134054173223357 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6511 156.024017 0.008584287903830515 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6512 158.988098 0.0015487344570004331 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6513 159.949387 0.0012974185672795632 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6514 162.18541 0.0015724386869369607 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6515 163.515976 0.0014444521406317657 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6516 178.00882 0.001686840487395313 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6517 178.910522 0.001358278108927308 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6518 179.426331 0.0012509074923695968 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6519 180.023941 0.21021807375880533 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6520 181.032272 0.0014581759135889826 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6521 182.851898 0.001482852714733807 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6522 183.004364 0.03742135932070929 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6523 183.150711 0.0014350865796783085 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6524 184.18306 0.001361525857087034 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6525 216.00032 0.07036976432878854 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6526 218.748413 0.001442200375447527 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6527 219.033325 0.008722682199034715 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6528 220.053864 0.002119137634099718 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6529 222.825455 0.0013479468869010529 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6530 247.06488 0.009214680671581104 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6531 250.021469 0.0032453350001584165 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6532 252.788223 0.0013368653514209978 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6533 254.84024 0.0014569414805622736 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6534 264.036957 0.11840294866243518 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6535 266.016724 0.005148004906903799 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6536 270.069885 0.0018437036300653733 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6537 274.075409 0.003386558930687423 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6538 278.016479 0.025966963851954333 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6539 306.048065 0.1885567316527084 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6540 335.996277 0.0016951210591739099 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6541 340.618744 0.0016478285239790046 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6542 342.024384 1.0 |
|
0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
|
6543 342.192444 0.001795215337797163 |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
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changeset
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6544 END IONS |
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0a0529822d91
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
recetox
parents:
diff
changeset
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6545 |