Mercurial > repos > recetox > matchms_convert

annotate test-data/remove_spectra/require_inchi_removed_spectra.msp @ 20:c990df6afc24 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8db07edd3b0d2ff778036dec410027ad58365488
author recetox
date Mon, 15 Jul 2024 07:59:18 +0000
parents 692471e62c68
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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18
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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1 CASNO: 2000570-99-8
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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2 ID: 2011
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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3 COMMENT: SpectrumID: 1519953; Source: C4-1998-38-3; Class: Benzenoids; CASRN not real!
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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4 PARENT_MASS: 347.930801
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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5 PUBCHEMID: 10970124
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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6 NOMINAL_MASS: 348
19
692471e62c68 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 2abca9206b76bf42e6322d751ed3a31a6cc003a4
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7 RETENTION_INDEX: 0.0
18
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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8 SMILES: nan
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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9 NUM PEAKS: 3
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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10 292.0 999.0
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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11 314.0 118.89
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12 348.0 734.24
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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13
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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14 FORMULA: C13H14O
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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15 CASNO: 2000130-22-2
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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16 ID: 7198
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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17 COMMENT: SpectrumID: 1752764; Source: A1-13-956/SMS7-13; DOI: 10.1021/ol1029996; QI: 383; Class: Benzene and substituted derivatives; CASRN not real! |RI:1588|
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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18 COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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19 PARENT_MASS: 186.1044655
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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20 RETENTION_INDEX: 1588.0
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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21 PUBCHEMID: 130762197
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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22 NOMINAL_MASS: 186
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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23 INCHI: nan
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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24 NUM PEAKS: 20
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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25 51.0 89.92
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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26 63.0 89.92
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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27 77.0 179.84
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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28 88.0 39.96
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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29 89.0 59.95
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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30 91.0 49.95
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31 102.0 149.86
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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32 113.0 49.95
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33 115.0 229.79
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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34 127.0 139.87
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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35 128.0 999.0
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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36 129.0 199.82
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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37 144.0 99.91
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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38 155.0 119.89
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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39 156.0 14.89
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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40 157.0 1.1
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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41 158.0 0.1
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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42 186.0 39.96
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43 187.0 5.89
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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44 188.0 0.5
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45
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46 IONMODE: negative
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47 SPECTRUMTYPE: Centroid
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48 COMPOUND_NAME: C001
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49 RETENTION_TIME: 38.74
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50 RETENTION_INDEX: None
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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51 NUM PEAKS: 16
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52 138.9121 10186226.0
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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53 175.0641 26780143.0
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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54 196.8658 21390430.0
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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55 198.8647 21688594.0
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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56 206.9034 26130980.0
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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57 254.8252 23747536.0
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58 258.8237 15532799.0
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59 266.8652 9805546.0
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60 312.7841 10051801.0
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61 316.7777 10734168.0
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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62 372.7383 19374863.0
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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63 382.8218 12815572.0
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64 392.7685 10913351.0
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65 434.7287 9943329.0
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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66 440.7322 10603010.0
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67 488.6825 12267966.0
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68
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69 SCANNUMBER: -1
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70 IONMODE: positive
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71 SPECTRUMTYPE: Centroid
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72 FORMULA: C20H12
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73 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N
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74 SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2
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75 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
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76 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
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77 IONIZATION: EI+
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78 LICENSE: CC BY-NC
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79 COMPOUND_NAME: Perylene
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80 RETENTION_TIME: None
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81 RETENTION_INDEX: 2886.9
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82 ADDUCT: [M]+
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83 COLLISION_ENERGY: 70eV
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84 INSTRUMENT_TYPE: GC-EI-Orbitrap
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85 CHARGE: 1
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
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86 PARENT_MASS: 251.08595400000002
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87 PRECURSOR_MZ: 251.08540542009078
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88 NUM PEAKS: 3
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
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89 250.07765 0.3282529462971431
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
90 252.09323 1.0
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
91 253.09656 0.20573802940517583
a3d2f919cb98 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
recetox
parents:
diff changeset
92