Mercurial > repos > recetox > matchms_metadata_match

annotate test-data/split/one-per-file/35DICHLOROPHENOL.msp @ 0:03bc9b7f40f6 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:28:41 +0000
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03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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1 SYNONYM: 3,5-DICHLOROPHENOL
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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2 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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3 FORMULA: C6H4Cl2O
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
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5 LICENSE: CC BY-NC-SA
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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6 INSTRUMENT: VARIAN MAT-44
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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7 SMILES: Oc(c1)cc(Cl)cc(Cl)1
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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8 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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9 SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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10 INSTRUMENT_TYPE: EI-B
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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11 MS_LEVEL: MS1
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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12 IONIZATION_ENERGY: 70 eV
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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13 ION_TYPE: [M]+*
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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14 IONIZATION_MODE: positive
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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15 LAST_AUTO-CURATION: 1495210336053
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16 MOLECULAR_FORMULA: C6H4Cl2O
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17 TOTAL_EXACT_MASS: 161.963920108
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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18 COMPOUND_NAME: 3,5-DICHLOROPHENOL
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19 SPECTRUM_ID: JP000008
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20 NOMINAL_MASS: 161.963920108
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21 PRECURSOR_MZ: 0.0
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22 PARENT_MASS: 161.96392
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23 NUM PEAKS: 32
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24 51.0 1.24
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25 53.0 4.19
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26 60.0 3.61
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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27 61.0 8.59
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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28 62.0 16.38
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29 63.0 31.53
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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30 64.0 4.94
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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31 72.0 4.88
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32 73.0 10.01
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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33 74.0 4.53
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34 75.0 3.92
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35 81.0 6.85
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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36 82.0 4.37
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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37 83.0 2.46
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38 97.0 7.3
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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39 98.0 27.86
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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40 99.0 28.43
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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41 100.0 10.31
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42 101.0 9.88
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43 126.0 8.1
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44 127.0 4.51
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45 128.0 3.3
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46 133.0 4.08
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47 134.0 6.58
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48 135.0 2.96
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49 136.0 4.15
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50 161.0 3.31
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51 162.0 99.99
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52 163.0 8.57
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53 164.0 60.06
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54 165.0 4.43
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55 166.0 9.68
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