Mercurial > repos > recetox > matchms_spectral_similarity

annotate test-data/split/one-per-file/245TRICHLOROPHENOL.msp @ 0:9ff95a1a2705 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 14:28:07 +0000
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9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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1 SYNONYM: 2,4,5-TRICHLOROPHENOL
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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2 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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3 FORMULA: C6H3Cl3O
9ff95a1a2705 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
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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5 LICENSE: CC BY-NC-SA
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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6 INSTRUMENT: VARIAN MAT-44
9ff95a1a2705 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)cc(Cl)c(Cl)1
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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8 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
9ff95a1a2705 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(Cl)C([H])=C1Cl
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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10 INSTRUMENT_TYPE: EI-B
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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11 MS_LEVEL: MS1
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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12 IONIZATION_ENERGY: 70 eV
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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13 ION_TYPE: [M]+*
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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14 IONIZATION_MODE: positive
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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15 LAST_AUTO-CURATION: 1495210336033
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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16 MOLECULAR_FORMULA: C6H3Cl3O
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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17 TOTAL_EXACT_MASS: 195.924947756
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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18 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
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19 SPECTRUM_ID: JP000009
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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20 NOMINAL_MASS: 195.924947756
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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21 PRECURSOR_MZ: 0.0
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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22 PARENT_MASS: 195.92495
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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23 NUM PEAKS: 65
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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24 51.0 2.58
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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25 53.0 14.73
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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26 59.0 2.03
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27 60.0 12.75
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28 61.0 30.62
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29 62.0 36.79
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30 63.0 19.11
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31 64.0 2.15
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32 65.0 5.23
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33 66.0 13.42
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34 67.0 7.46
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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35 69.0 2.46
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36 71.0 6.55
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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37 72.0 13.85
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38 73.0 16.02
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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39 74.0 7.55
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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40 75.0 4.47
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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41 79.0 2.34
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42 80.0 8.06
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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43 81.0 5.21
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44 82.0 3.22
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45 83.0 7.1
9ff95a1a2705 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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46 84.0 6.05
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47 85.0 6.38
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48 86.0 2.53
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49 87.0 3.44
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50 89.0 1.93
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51 95.0 3.8
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52 96.0 33.63
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53 97.0 67.27
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54 98.0 25.02
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55 99.0 31.7
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56 100.0 5.86
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57 106.0 2.03
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58 107.0 8.66
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59 108.0 3.94
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60 109.0 6.55
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61 131.0 12.51
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62 132.0 48.06
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63 133.0 32.0
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64 134.0 33.42
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65 135.0 18.37
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66 136.0 6.55
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67 137.0 2.96
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68 149.0 6.48
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69 151.0 3.39
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70 160.0 10.69
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71 161.0 4.76
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72 162.0 10.76
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73 163.0 3.58
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74 164.0 3.61
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75 167.0 4.06
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76 169.0 3.89
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77 177.0 4.76
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78 179.0 2.94
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79 192.0 6.69
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80 194.0 4.64
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81 195.0 6.79
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82 196.0 99.99
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83 197.0 11.45
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84 198.0 92.58
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85 199.0 7.82
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86 200.0 29.54
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87 201.0 2.08
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88 202.0 3.15
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