Mercurial > repos > recetox > matchms_add_key

annotate test-data/split/one-per-file/1.msp @ 9:3c82adf06cd5 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author recetox
date Mon, 05 Feb 2024 10:37:01 +0000
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children 081390a8e739
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9
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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1 NAME: 2,4-DINITROPHENOL
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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2 SYNONYM: 2,4-DINITROPHENOL
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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3 DB#: JP000002
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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4 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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5 MW: 184.01202122799998
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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6 FORMULA: C6H4N2O5
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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7 PRECURSORMZ: 0
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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8 ACCESSION: JP000002
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9 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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10 LICENSE: CC BY-NC-SA
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11 INSTRUMENT: VARIAN MAT-44
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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12 SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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13 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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14 SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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15 EXACT_MASS: 184.01202
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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16 INSTRUMENT_TYPE: EI-B
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17 MS_LEVEL: MS1
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18 IONIZATION_ENERGY: 70 eV
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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19 ION_TYPE: [M]+*
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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20 IONIZATION_MODE: positive
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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21 LAST_AUTO-CURATION: 1495210335764
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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22 MOLECULAR_FORMULA: C6H4N2O5
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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23 TOTAL_EXACT_MASS: 184.01202122799998
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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24 NUM PEAKS: 64
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25 51.0 27.22
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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26 52.0 19.9
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27 53.0 61.8
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28 54.0 6.76
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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29 55.0 13.95
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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30 56.0 3.86
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31 57.0 11.52
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32 60.0 6.43
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33 61.0 13.38
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34 62.0 36.19
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35 63.0 61.37
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36 64.0 26.2
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37 65.0 6.74
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38 66.0 5.1
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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39 67.0 7.43
3c82adf06cd5 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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40 68.0 10.32
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41 69.0 29.16
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42 70.0 5.53
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43 71.0 6.11
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44 73.0 4.14
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45 74.0 3.92
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46 75.0 3.49
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47 76.0 4.33
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48 77.0 6.21
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49 78.0 5.1
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50 79.0 35.07
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51 80.0 9.85
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52 81.0 16.0
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53 82.0 5.37
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54 83.0 6.13
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55 84.0 2.96
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56 85.0 3.0
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57 90.0 12.01
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58 91.0 53.25
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59 92.0 28.32
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60 93.0 18.25
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61 94.0 3.51
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62 95.0 6.41
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63 96.0 5.43
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64 97.0 5.12
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65 98.0 2.43
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66 105.0 3.76
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67 106.0 6.35
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68 107.0 38.97
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69 108.0 7.11
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70 109.0 3.98
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71 111.0 2.63
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72 120.0 2.12
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73 121.0 4.45
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74 122.0 4.0
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75 123.0 3.14
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76 126.0 2.12
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77 136.0 2.77
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78 137.0 3.14
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79 138.0 3.55
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80 149.0 4.12
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81 153.0 4.02
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82 154.0 39.3
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83 155.0 3.16
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84 168.0 3.29
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85 183.0 3.26
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86 184.0 99.99
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87 185.0 8.17
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88 186.0 1.34
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