Mercurial > repos > recetox > matchms_fingerprint_similarity
annotate test-data/split/chunk-size/chunk_2.msp @ 15:c2d546691b7a draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
author | recetox |
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date | Thu, 30 May 2024 18:08:52 +0000 |
parents | 5be32c7ce669 |
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rev | line source |
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10
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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1 NAME: 2,4,5-TRICHLOROPHENOL |
0
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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2 SYNONYM: 2,4,5-TRICHLOROPHENOL |
10
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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3 DB#: JP000009 |
0
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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4 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N |
10
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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changeset
|
5 MW: 195.924947756 |
0
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
6 FORMULA: C6H3Cl3O |
10
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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changeset
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7 PRECURSORMZ: 0 |
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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changeset
|
8 ACCESSION: JP000009 |
0
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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9 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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10 LICENSE: CC BY-NC-SA |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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11 INSTRUMENT: VARIAN MAT-44 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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12 SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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13 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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14 SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl |
10
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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changeset
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15 EXACT_MASS: 195.92495 |
0
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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16 INSTRUMENT_TYPE: EI-B |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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17 MS_LEVEL: MS1 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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18 IONIZATION_ENERGY: 70 eV |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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19 ION_TYPE: [M]+* |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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20 IONIZATION_MODE: positive |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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21 LAST_AUTO-CURATION: 1495210336033 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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22 MOLECULAR_FORMULA: C6H3Cl3O |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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23 TOTAL_EXACT_MASS: 195.924947756 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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24 NUM PEAKS: 65 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
25 51.0 2.58 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
26 53.0 14.73 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
27 59.0 2.03 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
28 60.0 12.75 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
29 61.0 30.62 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
30 62.0 36.79 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
31 63.0 19.11 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
32 64.0 2.15 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
33 65.0 5.23 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
34 66.0 13.42 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
35 67.0 7.46 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
36 69.0 2.46 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
37 71.0 6.55 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
38 72.0 13.85 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
39 73.0 16.02 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
40 74.0 7.55 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
41 75.0 4.47 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
42 79.0 2.34 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
43 80.0 8.06 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
44 81.0 5.21 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
45 82.0 3.22 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
46 83.0 7.1 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
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47 84.0 6.05 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
48 85.0 6.38 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
49 86.0 2.53 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
50 87.0 3.44 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
51 89.0 1.93 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
52 95.0 3.8 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
53 96.0 33.63 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
54 97.0 67.27 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
55 98.0 25.02 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
56 99.0 31.7 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
57 100.0 5.86 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
58 106.0 2.03 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
59 107.0 8.66 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
60 108.0 3.94 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
61 109.0 6.55 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
62 131.0 12.51 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
63 132.0 48.06 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
64 133.0 32.0 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
65 134.0 33.42 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
66 135.0 18.37 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
67 136.0 6.55 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
68 137.0 2.96 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
69 149.0 6.48 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
70 151.0 3.39 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
71 160.0 10.69 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
72 161.0 4.76 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
73 162.0 10.76 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
74 163.0 3.58 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
75 164.0 3.61 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
76 167.0 4.06 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
77 169.0 3.89 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
78 177.0 4.76 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
79 179.0 2.94 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
80 192.0 6.69 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
81 194.0 4.64 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
82 195.0 6.79 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
83 196.0 99.99 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
84 197.0 11.45 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
85 198.0 92.58 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
86 199.0 7.82 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
87 200.0 29.54 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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diff
changeset
|
88 201.0 2.08 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
89 202.0 3.15 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
90 |
10
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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0
diff
changeset
|
91 NAME: 2,4,6-TRICHLOROPHENOL |
0
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
92 SYNONYM: 2,4,6-TRICHLOROPHENOL |
10
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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0
diff
changeset
|
93 DB#: JP000010 |
0
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
94 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N |
10
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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0
diff
changeset
|
95 MW: 195.924947756 |
0
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
96 FORMULA: C6H3Cl3O |
10
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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0
diff
changeset
|
97 PRECURSORMZ: 0 |
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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0
diff
changeset
|
98 ACCESSION: JP000010 |
0
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
99 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
100 LICENSE: CC BY-NC-SA |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
101 INSTRUMENT: VARIAN MAT-44 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
102 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
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changeset
|
103 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
104 SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl |
10
5be32c7ce669
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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0
diff
changeset
|
105 EXACT_MASS: 195.92495 |
0
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
106 INSTRUMENT_TYPE: EI-B |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
107 MS_LEVEL: MS1 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
108 IONIZATION_ENERGY: 70 eV |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
109 ION_TYPE: [M]+* |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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|
110 IONIZATION_MODE: positive |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
111 LAST_AUTO-CURATION: 1495210336053 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
112 MOLECULAR_FORMULA: C6H3Cl3O |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
113 TOTAL_EXACT_MASS: 195.924947756 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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|
114 NUM PEAKS: 66 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
115 53.0 14.63 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
116 55.0 2.49 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
117 57.0 2.2 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
118 60.0 12.21 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
119 61.0 32.06 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
120 62.0 42.22 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
121 63.0 36.9 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
122 64.0 4.32 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
123 65.0 8.43 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
124 66.0 23.0 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
125 67.0 12.65 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
126 68.0 2.71 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
127 71.0 6.78 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
128 72.0 13.68 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
129 73.0 17.64 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
130 74.0 8.84 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
131 75.0 5.57 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
132 80.0 9.94 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
133 81.0 8.84 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
134 82.0 4.21 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
135 83.0 8.62 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
136 84.0 6.16 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
137 85.0 5.83 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
138 87.0 3.92 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
139 89.0 2.2 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
140 90.0 2.89 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
141 91.0 2.09 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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parents:
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changeset
|
142 95.0 4.84 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
143 96.0 34.11 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
144 97.0 70.76 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
145 98.0 39.72 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
146 99.0 38.18 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
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changeset
|
147 100.0 10.63 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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changeset
|
148 101.0 2.64 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
149 106.0 2.45 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
150 107.0 9.09 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
151 108.0 3.77 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
152 109.0 7.22 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
153 111.0 2.23 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
154 125.0 3.44 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
155 126.0 8.91 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
156 127.0 2.05 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
157 128.0 3.52 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
158 131.0 18.48 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
159 132.0 57.96 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
160 133.0 22.12 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
161 134.0 40.71 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
162 135.0 10.45 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
163 136.0 7.81 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
164 160.0 31.84 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
165 161.0 5.2 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
166 162.0 50.47 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
167 163.0 5.2 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
168 164.0 22.81 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
169 166.0 5.57 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
170 167.0 4.1 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
171 168.0 2.56 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
172 169.0 3.63 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
173 195.0 3.59 |
84af792d3a78
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
recetox
parents:
diff
changeset
|
174 196.0 99.99 |
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175 197.0 9.68 |
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177 199.0 7.07 |
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178 200.0 28.42 |
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179 201.0 2.09 |
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180 202.0 3.04 |
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