Mercurial > repos > recetox > matchms_metadata_match

annotate test-data/split/one-per-file/25DICHLOROPHENOL.msp @ 7:f72cc5505da3 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
author recetox
date Mon, 04 Dec 2023 19:18:11 +0000
parents 03bc9b7f40f6
children
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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: 2,5-DICHLOROPHENOL
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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2 INCHIKEY: RANCECPPZPIPNO-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)c(Cl)ccc(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/c7-4-1-2-5(8)6(9)3-4/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]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl
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
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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: 1495210335825
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16 MOLECULAR_FORMULA: C6H4Cl2O
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17 TOTAL_EXACT_MASS: 161.963920108
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18 COMPOUND_NAME: 2,5-DICHLOROPHENOL
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19 SPECTRUM_ID: JP000004
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20 NOMINAL_MASS: 161.963920108
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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21 PRECURSOR_MZ: 0.0
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22 PARENT_MASS: 161.96392
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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23 NUM PEAKS: 44
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24 51.0 5.05
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25 52.0 2.29
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26 53.0 22.87
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27 59.0 3.69
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28 60.0 16.58
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29 61.0 33.26
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30 62.0 62.1
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31 63.0 99.99
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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32 64.0 11.61
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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33 65.0 2.73
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34 66.0 4.11
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35 71.0 2.98
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36 72.0 12.03
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37 73.0 32.28
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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38 74.0 12.69
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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39 75.0 11.42
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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40 81.0 6.65
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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41 82.0 4.64
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42 83.0 3.82
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43 84.0 3.02
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44 85.0 2.81
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45 87.0 2.86
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46 89.0 2.17
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47 90.0 2.05
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48 91.0 6.28
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49 96.0 3.57
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50 97.0 15.64
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51 98.0 39.0
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52 99.0 33.72
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53 100.0 13.84
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54 101.0 10.87
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55 126.0 9.01
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56 127.0 3.11
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57 128.0 3.25
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58 133.0 6.28
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59 134.0 4.28
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60 135.0 4.21
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61 136.0 2.59
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62 161.0 11.74
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63 162.0 89.04
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64 163.0 12.37
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65 164.0 52.89
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66 165.0 4.62
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67 166.0 8.78
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