Mercurial > repos > recetox > matchms_formatter

annotate test-data/split/one-per-file/1NITROPYRENE.msp @ 19:f7718efde4d5 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 13:40:45 +0000
parents 1b09315a3f87
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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1 SYNONYM: 1-NITROPYRENE
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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2 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
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3 FORMULA: C16H9NO2
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4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
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5 LICENSE: CC BY-NC-SA
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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6 INSTRUMENT: VARIAN MAT-44
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7 SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1
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8 INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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9 SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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10 INSTRUMENT_TYPE: EI-B
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11 MS_LEVEL: MS1
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12 IONIZATION_ENERGY: 70 eV
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13 ION_TYPE: [M]+*
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14 IONIZATION_MODE: positive
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15 LAST_AUTO-CURATION: 1495210335755
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16 MOLECULAR_FORMULA: C16H9NO2
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17 TOTAL_EXACT_MASS: 247.063328528
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18 COMPOUND_NAME: 1-NITROPYRENE
10
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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19 SPECTRUM_ID: JP000001
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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20 NOMINAL_MASS: 247.063328528
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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21 PRECURSOR_MZ: 0.0
6
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22 PARENT_MASS: 247.06333
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23 NUM PEAKS: 75
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24 51.0 2.66
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25 55.0 8.0
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26 57.0 7.33
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27 58.0 1.33
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28 59.0 1.33
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29 60.0 14.0
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30 61.0 1.33
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31 62.0 3.33
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32 63.0 3.33
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33 66.0 1.33
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34 68.0 8.66
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35 70.0 2.0
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36 72.0 5.33
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37 73.0 7.33
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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38 74.0 3.33
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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39 75.0 2.66
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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40 76.0 2.0
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41 78.0 1.33
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42 80.0 4.0
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43 81.0 2.0
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44 82.0 1.33
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45 83.0 3.33
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46 86.0 12.66
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47 87.0 8.66
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48 92.0 2.0
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49 93.0 10.0
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50 94.0 6.0
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51 98.0 14.66
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52 99.0 83.33
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53 100.0 60.66
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54 104.0 4.0
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55 107.0 1.33
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56 108.0 1.33
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57 110.0 3.33
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58 112.0 1.33
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59 113.0 1.33
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60 115.0 1.33
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61 116.0 1.33
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62 120.0 1.33
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63 122.0 4.0
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64 123.0 2.66
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65 124.0 2.66
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66 125.0 2.0
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67 126.0 1.33
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68 134.0 1.33
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69 135.0 2.0
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70 137.0 1.33
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71 147.0 1.33
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72 149.0 2.0
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73 150.0 4.66
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74 151.0 3.33
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75 159.0 2.0
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76 162.0 2.0
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77 163.0 2.66
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78 173.0 2.0
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79 174.0 8.66
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80 175.0 4.66
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81 177.0 2.0
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82 187.0 5.33
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83 188.0 4.66
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84 189.0 56.66
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85 190.0 12.0
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86 191.0 16.66
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87 198.0 10.66
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88 199.0 9.33
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89 200.0 72.66
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
90 201.0 99.99
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
91 202.0 16.0
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
92 203.0 1.33
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
93 207.0 1.33
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
94 214.0 1.33
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
95 217.0 25.33
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
96 218.0 5.33
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
97 247.0 52.66
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
98 248.0 10.16
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
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