Mercurial > repos > recetox > matchms_formatter

annotate test-data/split/num-chunks/chunk_0.msp @ 10:1b09315a3f87 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 14:25:59 +0000
parents e1ee139b279a
children 34439ffa6a60
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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6
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
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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
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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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
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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
6
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21 PRECURSOR_MZ: 0.0
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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
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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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:
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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
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parents:
diff changeset
99
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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100 SYNONYM: 3,4-DICHLOROPHENOL
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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101 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
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102 FORMULA: C6H4Cl2O
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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103 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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104 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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105 INSTRUMENT: VARIAN MAT-44
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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106 SMILES: Oc(c1)cc(Cl)c(Cl)c1
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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parents:
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107 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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108 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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109 INSTRUMENT_TYPE: EI-B
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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110 MS_LEVEL: MS1
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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111 IONIZATION_ENERGY: 70 eV
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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112 ION_TYPE: [M]+*
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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113 IONIZATION_MODE: positive
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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114 LAST_AUTO-CURATION: 1495210335820
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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115 MOLECULAR_FORMULA: C6H4Cl2O
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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116 TOTAL_EXACT_MASS: 161.963920108
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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117 COMPOUND_NAME: 3,4-DICHLOROPHENOL
10
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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parents: 6
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118 SPECTRUM_ID: JP000003
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parents: 6
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119 NOMINAL_MASS: 161.963920108
6
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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120 PRECURSOR_MZ: 0.0
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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121 PARENT_MASS: 161.96392
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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122 NUM PEAKS: 36
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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parents:
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123 51.0 2.25
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
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124 53.0 6.4
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
125 60.0 4.13
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
126 61.0 9.78
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
127 62.0 20.36
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
128 63.0 32.41
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
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diff changeset
129 64.0 5.58
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
130 71.0 2.16
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
131 72.0 8.31
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
132 73.0 13.57
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
133 74.0 6.23
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
134 75.0 5.23
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
135 81.0 8.28
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
136 82.0 5.27
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
137 83.0 2.81
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
138 91.0 2.06
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
139 97.0 6.25
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
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140 98.0 25.55
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
141 99.0 33.74
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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142 100.0 9.84
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
143 101.0 12.32
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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parents:
diff changeset
144 107.0 2.31
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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parents:
diff changeset
145 109.0 2.08
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
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diff changeset
146 126.0 7.67
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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147 127.0 3.67
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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148 128.0 2.81
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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parents:
diff changeset
149 133.0 5.09
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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parents:
diff changeset
150 134.0 7.44
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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parents:
diff changeset
151 135.0 3.61
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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diff changeset
152 136.0 4.75
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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parents:
diff changeset
153 161.0 3.6
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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154 162.0 99.99
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
155 163.0 8.7
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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diff changeset
156 164.0 62.28
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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parents:
diff changeset
157 165.0 4.54
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
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diff changeset
158 166.0 9.78
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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159
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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160 SYNONYM: 2,6-DICHLOROPHENOL
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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161 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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162 FORMULA: C6H4Cl2O
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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163 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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164 LICENSE: CC BY-NC-SA
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165 INSTRUMENT: VARIAN MAT-44
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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166 SMILES: Clc(c1)c(O)c(Cl)cc1
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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167 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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168 SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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169 INSTRUMENT_TYPE: EI-B
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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170 MS_LEVEL: MS1
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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171 IONIZATION_ENERGY: 70 eV
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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172 ION_TYPE: [M]+*
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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173 IONIZATION_MODE: positive
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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174 LAST_AUTO-CURATION: 1495210335848
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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175 MOLECULAR_FORMULA: C6H4Cl2O
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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176 TOTAL_EXACT_MASS: 161.963920108
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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177 COMPOUND_NAME: 2,6-DICHLOROPHENOL
10
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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parents: 6
diff changeset
178 SPECTRUM_ID: JP000005
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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diff changeset
179 NOMINAL_MASS: 161.963920108
6
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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180 PRECURSOR_MZ: 0.0
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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181 PARENT_MASS: 161.96392
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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182 NUM PEAKS: 33
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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parents:
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183 53.0 7.25
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
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184 60.0 3.0
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
185 61.0 8.88
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
186 62.0 17.84
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
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187 63.0 70.92
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
188 64.0 8.02
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
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189 65.0 2.01
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
190 72.0 5.48
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
191 73.0 12.35
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
192 74.0 4.63
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
193 75.0 4.81
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
194 81.0 6.73
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
195 82.0 4.37
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
196 83.0 2.09
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
197 91.0 3.83
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
198 97.0 7.27
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
199 98.0 34.04
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
200 99.0 15.04
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
201 100.0 13.17
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
202 101.0 4.37
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
203 107.0 2.61
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
204 125.0 2.01
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
205 126.0 33.42
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
206 127.0 3.34
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
207 128.0 11.41
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
208 133.0 3.34
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
209 135.0 2.17
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
210 161.0 2.35
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
211 162.0 99.99
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
212 163.0 8.23
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
213 164.0 63.43
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
214 165.0 4.35
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
215 166.0 9.91
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
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216
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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217 SYNONYM: 2,4-DICHLOROPHENOL
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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218 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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219 FORMULA: C6H4Cl2O
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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220 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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221 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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parents:
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222 INSTRUMENT: VARIAN MAT-44
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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223 SMILES: Oc(c1)c(Cl)cc(Cl)c1
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
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224 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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225 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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parents:
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226 INSTRUMENT_TYPE: EI-B
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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227 MS_LEVEL: MS1
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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228 IONIZATION_ENERGY: 70 eV
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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229 ION_TYPE: [M]+*
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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230 IONIZATION_MODE: positive
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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231 LAST_AUTO-CURATION: 1495210335864
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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232 MOLECULAR_FORMULA: C6H4Cl2O
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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233 TOTAL_EXACT_MASS: 161.963920108
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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parents:
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234 COMPOUND_NAME: 2,4-DICHLOROPHENOL
10
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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parents: 6
diff changeset
235 SPECTRUM_ID: JP000007
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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parents: 6
diff changeset
236 NOMINAL_MASS: 161.963920108
6
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
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237 PRECURSOR_MZ: 0.0
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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238 PARENT_MASS: 161.96392
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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239 NUM PEAKS: 37
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
240 51.0 3.07
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
241 53.0 12.34
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
242 60.0 6.21
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
243 61.0 19.31
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
244 62.0 35.08
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
245 63.0 99.99
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
246 64.0 10.24
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
247 66.0 2.25
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
248 71.0 3.05
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
249 72.0 10.59
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
250 73.0 19.52
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
251 74.0 8.59
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
252 75.0 6.44
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
253 81.0 6.82
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
254 82.0 4.45
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
255 83.0 2.77
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
256 84.0 2.03
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
257 91.0 2.34
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
258 96.0 3.78
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
259 97.0 31.79
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
260 98.0 38.03
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
261 99.0 21.59
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
262 100.0 13.06
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
263 101.0 4.67
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
264 125.0 4.82
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
265 126.0 20.32
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
266 127.0 3.76
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
267 128.0 7.38
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
268 133.0 4.02
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
269 134.0 2.72
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
270 135.0 2.64
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
271 161.0 19.22
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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272 162.0 94.19
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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parents:
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273 163.0 15.34
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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274 164.0 55.32
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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parents:
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275 165.0 5.54
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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parents:
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276 166.0 9.19
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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277
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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278 SYNONYM: 2,4,5-TRICHLOROPHENOL
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279 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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280 FORMULA: C6H3Cl3O
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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281 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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282 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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283 INSTRUMENT: VARIAN MAT-44
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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284 SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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285 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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286 SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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287 INSTRUMENT_TYPE: EI-B
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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288 MS_LEVEL: MS1
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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289 IONIZATION_ENERGY: 70 eV
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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290 ION_TYPE: [M]+*
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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291 IONIZATION_MODE: positive
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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292 LAST_AUTO-CURATION: 1495210336033
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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293 MOLECULAR_FORMULA: C6H3Cl3O
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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294 TOTAL_EXACT_MASS: 195.924947756
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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295 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
10
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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parents: 6
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296 SPECTRUM_ID: JP000009
1b09315a3f87 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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parents: 6
diff changeset
297 NOMINAL_MASS: 195.924947756
6
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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298 PRECURSOR_MZ: 0.0
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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299 PARENT_MASS: 195.92495
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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300 NUM PEAKS: 65
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
301 51.0 2.58
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
302 53.0 14.73
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
303 59.0 2.03
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
304 60.0 12.75
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
305 61.0 30.62
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
306 62.0 36.79
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
307 63.0 19.11
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
308 64.0 2.15
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
309 65.0 5.23
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
310 66.0 13.42
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
311 67.0 7.46
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
312 69.0 2.46
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
313 71.0 6.55
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
314 72.0 13.85
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
315 73.0 16.02
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
316 74.0 7.55
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
317 75.0 4.47
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
318 79.0 2.34
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
319 80.0 8.06
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
320 81.0 5.21
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
321 82.0 3.22
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
322 83.0 7.1
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
323 84.0 6.05
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
324 85.0 6.38
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
325 86.0 2.53
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
326 87.0 3.44
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
327 89.0 1.93
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
328 95.0 3.8
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
329 96.0 33.63
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
330 97.0 67.27
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
331 98.0 25.02
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
332 99.0 31.7
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
333 100.0 5.86
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
334 106.0 2.03
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
335 107.0 8.66
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
336 108.0 3.94
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
337 109.0 6.55
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
338 131.0 12.51
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
339 132.0 48.06
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
340 133.0 32.0
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
341 134.0 33.42
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
342 135.0 18.37
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
343 136.0 6.55
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
344 137.0 2.96
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
345 149.0 6.48
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
346 151.0 3.39
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
347 160.0 10.69
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
348 161.0 4.76
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
349 162.0 10.76
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
350 163.0 3.58
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
351 164.0 3.61
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
352 167.0 4.06
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
353 169.0 3.89
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
354 177.0 4.76
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
355 179.0 2.94
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
356 192.0 6.69
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
357 194.0 4.64
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
358 195.0 6.79
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
359 196.0 99.99
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
360 197.0 11.45
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
361 198.0 92.58
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
362 199.0 7.82
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
parents:
diff changeset
363 200.0 29.54
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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364 201.0 2.08
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
recetox
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365 202.0 3.15
e1ee139b279a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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