Mercurial > repos > recetox > matchms_subsetting

annotate test-data/split/one-per-file/23DICHLOROPHENOL.msp @ 5:584b408a453d draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 19994ff091195ec6c7df791985b2a04ed5aba329
author recetox
date Mon, 04 Dec 2023 13:41:18 +0000
parents 2b61ec493df6
children
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2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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1 SYNONYM: 2,3-DICHLOROPHENOL
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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2 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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3 FORMULA: C6H4Cl2O
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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5 LICENSE: CC BY-NC-SA
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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6 INSTRUMENT: VARIAN MAT-44
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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7 SMILES: Oc(c1)c(Cl)c(Cl)cc1
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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8 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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9 SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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10 INSTRUMENT_TYPE: EI-B
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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11 MS_LEVEL: MS1
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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12 IONIZATION_ENERGY: 70 eV
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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13 ION_TYPE: [M]+*
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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14 IONIZATION_MODE: positive
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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15 LAST_AUTO-CURATION: 1495210335870
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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16 MOLECULAR_FORMULA: C6H4Cl2O
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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17 TOTAL_EXACT_MASS: 161.963920108
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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18 COMPOUND_NAME: 2,3-DICHLOROPHENOL
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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19 SPECTRUM_ID: JP000006
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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20 NOMINAL_MASS: 161.963920108
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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21 PRECURSOR_MZ: 0.0
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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22 PARENT_MASS: 161.96392
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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23 NUM PEAKS: 42
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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24 51.0 4.43
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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25 53.0 10.39
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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26 60.0 9.21
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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27 61.0 24.93
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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28 62.0 43.19
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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29 63.0 99.99
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30 64.0 12.57
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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31 65.0 4.81
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32 66.0 3.39
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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33 71.0 3.67
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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34 72.0 15.34
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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35 73.0 25.07
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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36 74.0 11.84
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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37 75.0 8.79
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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38 81.0 4.78
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39 82.0 3.25
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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40 83.0 2.63
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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41 84.0 3.87
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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42 85.0 2.49
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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43 87.0 5.09
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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44 89.0 2.21
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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45 91.0 6.02
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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46 96.0 3.11
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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47 97.0 12.05
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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48 98.0 35.88
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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49 99.0 22.09
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50 100.0 13.5
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51 101.0 6.26
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52 107.0 3.33
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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53 109.0 2.73
2b61ec493df6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
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54 125.0 3.11
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55 126.0 59.16
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56 127.0 5.61
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57 128.0 19.32
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58 133.0 5.33
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59 135.0 2.84
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60 161.0 2.52
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61 162.0 68.96
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62 163.0 6.51
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63 164.0 51.64
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64 165.0 2.9
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65 166.0 7.58
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