Mercurial > repos > recetox > matchms_remove_key
annotate test-data/split/chunk-size/chunk_1.msp @ 11:fbdb2ae524df draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 129488bfd91735fc55fe32edb1079c24eee7b2d3
author | recetox |
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date | Thu, 14 Nov 2024 15:13:34 +0000 |
parents | 358a151ab81e |
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rev | line source |
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3
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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0
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changeset
|
1 NAME: 2,6-DICHLOROPHENOL |
0
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
2 SYNONYM: 2,6-DICHLOROPHENOL |
3
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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changeset
|
3 DB#: JP000005 |
0
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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4 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N |
3
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
0
diff
changeset
|
5 MW: 161.963920108 |
0
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
6 FORMULA: C6H4Cl2O |
3
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
0
diff
changeset
|
7 PRECURSORMZ: 0 |
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
0
diff
changeset
|
8 ACCESSION: JP000005 |
0
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
9 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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10 LICENSE: CC BY-NC-SA |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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11 INSTRUMENT: VARIAN MAT-44 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
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12 SMILES: Clc(c1)c(O)c(Cl)cc1 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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13 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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14 SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl |
3
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
0
diff
changeset
|
15 EXACT_MASS: 161.96392 |
0
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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diff
changeset
|
16 INSTRUMENT_TYPE: EI-B |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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17 MS_LEVEL: MS1 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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18 IONIZATION_ENERGY: 70 eV |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
19 ION_TYPE: [M]+* |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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diff
changeset
|
20 IONIZATION_MODE: positive |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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diff
changeset
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21 LAST_AUTO-CURATION: 1495210335848 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
22 MOLECULAR_FORMULA: C6H4Cl2O |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
23 TOTAL_EXACT_MASS: 161.963920108 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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24 NUM PEAKS: 33 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
25 53.0 7.25 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
26 60.0 3.0 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
27 61.0 8.88 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
28 62.0 17.84 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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diff
changeset
|
29 63.0 70.92 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
30 64.0 8.02 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
31 65.0 2.01 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
32 72.0 5.48 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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diff
changeset
|
33 73.0 12.35 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
34 74.0 4.63 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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diff
changeset
|
35 75.0 4.81 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
36 81.0 6.73 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
37 82.0 4.37 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
38 83.0 2.09 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
39 91.0 3.83 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
40 97.0 7.27 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
41 98.0 34.04 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
42 99.0 15.04 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
43 100.0 13.17 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
44 101.0 4.37 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
45 107.0 2.61 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
46 125.0 2.01 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
47 126.0 33.42 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
48 127.0 3.34 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
49 128.0 11.41 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
50 133.0 3.34 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
51 135.0 2.17 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
52 161.0 2.35 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
53 162.0 99.99 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
54 163.0 8.23 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
55 164.0 63.43 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
56 165.0 4.35 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
57 166.0 9.91 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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58 |
3
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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0
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59 NAME: 2,3-DICHLOROPHENOL |
0
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
60 SYNONYM: 2,3-DICHLOROPHENOL |
3
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
0
diff
changeset
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61 DB#: JP000006 |
0
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
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62 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N |
3
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
0
diff
changeset
|
63 MW: 161.963920108 |
0
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
64 FORMULA: C6H4Cl2O |
3
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
0
diff
changeset
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65 PRECURSORMZ: 0 |
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
0
diff
changeset
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66 ACCESSION: JP000006 |
0
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
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67 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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68 LICENSE: CC BY-NC-SA |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
69 INSTRUMENT: VARIAN MAT-44 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
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70 SMILES: Oc(c1)c(Cl)c(Cl)cc1 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
71 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
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72 SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl |
3
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
0
diff
changeset
|
73 EXACT_MASS: 161.96392 |
0
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
74 INSTRUMENT_TYPE: EI-B |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
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75 MS_LEVEL: MS1 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
76 IONIZATION_ENERGY: 70 eV |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
77 ION_TYPE: [M]+* |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
78 IONIZATION_MODE: positive |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
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changeset
|
79 LAST_AUTO-CURATION: 1495210335870 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
80 MOLECULAR_FORMULA: C6H4Cl2O |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
81 TOTAL_EXACT_MASS: 161.963920108 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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diff
changeset
|
82 NUM PEAKS: 42 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
83 51.0 4.43 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
84 53.0 10.39 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
85 60.0 9.21 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
86 61.0 24.93 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
87 62.0 43.19 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
88 63.0 99.99 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
89 64.0 12.57 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
90 65.0 4.81 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
91 66.0 3.39 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
92 71.0 3.67 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
93 72.0 15.34 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
94 73.0 25.07 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
95 74.0 11.84 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
96 75.0 8.79 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
97 81.0 4.78 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
98 82.0 3.25 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
99 83.0 2.63 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
100 84.0 3.87 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
101 85.0 2.49 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
102 87.0 5.09 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
103 89.0 2.21 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
104 91.0 6.02 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
105 96.0 3.11 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
106 97.0 12.05 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
107 98.0 35.88 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
108 99.0 22.09 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
109 100.0 13.5 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
110 101.0 6.26 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
111 107.0 3.33 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
112 109.0 2.73 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
113 125.0 3.11 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
114 126.0 59.16 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
115 127.0 5.61 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
116 128.0 19.32 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
117 133.0 5.33 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
118 135.0 2.84 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
119 161.0 2.52 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
120 162.0 68.96 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
121 163.0 6.51 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
122 164.0 51.64 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
123 165.0 2.9 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
124 166.0 7.58 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
125 |
3
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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0
diff
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|
126 NAME: 2,4-DICHLOROPHENOL |
0
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
127 SYNONYM: 2,4-DICHLOROPHENOL |
3
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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|
128 DB#: JP000007 |
0
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
129 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N |
3
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
0
diff
changeset
|
130 MW: 161.963920108 |
0
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
131 FORMULA: C6H4Cl2O |
3
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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0
diff
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|
132 PRECURSORMZ: 0 |
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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0
diff
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|
133 ACCESSION: JP000007 |
0
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
134 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
135 LICENSE: CC BY-NC-SA |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
136 INSTRUMENT: VARIAN MAT-44 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
137 SMILES: Oc(c1)c(Cl)cc(Cl)c1 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
138 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
139 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl |
3
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
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0
diff
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|
140 EXACT_MASS: 161.96392 |
0
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
141 INSTRUMENT_TYPE: EI-B |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
142 MS_LEVEL: MS1 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
143 IONIZATION_ENERGY: 70 eV |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
144 ION_TYPE: [M]+* |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
145 IONIZATION_MODE: positive |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
146 LAST_AUTO-CURATION: 1495210335864 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
147 MOLECULAR_FORMULA: C6H4Cl2O |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
148 TOTAL_EXACT_MASS: 161.963920108 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
149 NUM PEAKS: 37 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
150 51.0 3.07 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
151 53.0 12.34 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
152 60.0 6.21 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
153 61.0 19.31 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
154 62.0 35.08 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
155 63.0 99.99 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
156 64.0 10.24 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
157 66.0 2.25 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
158 71.0 3.05 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
159 72.0 10.59 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
160 73.0 19.52 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
161 74.0 8.59 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
162 75.0 6.44 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
163 81.0 6.82 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
164 82.0 4.45 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
parents:
diff
changeset
|
165 83.0 2.77 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
recetox
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changeset
|
166 84.0 2.03 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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167 91.0 2.34 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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168 96.0 3.78 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
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169 97.0 31.79 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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170 98.0 38.03 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
171 99.0 21.59 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
172 100.0 13.06 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
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173 101.0 4.67 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
174 125.0 4.82 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
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175 126.0 20.32 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
176 127.0 3.76 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
177 128.0 7.38 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
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178 133.0 4.02 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
179 134.0 2.72 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
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180 135.0 2.64 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
181 161.0 19.22 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
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182 162.0 94.19 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
183 163.0 15.34 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
184 164.0 55.32 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
185 165.0 5.54 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
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186 166.0 9.19 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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187 |
3
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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188 NAME: 3,5-DICHLOROPHENOL |
0
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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189 SYNONYM: 3,5-DICHLOROPHENOL |
3
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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190 DB#: JP000008 |
0
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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191 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N |
3
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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192 MW: 161.963920108 |
0
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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193 FORMULA: C6H4Cl2O |
3
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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194 PRECURSORMZ: 0 |
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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195 ACCESSION: JP000008 |
0
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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196 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 970c7dc210faacd545c740ddae0e5e78c2cecce4
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197 LICENSE: CC BY-NC-SA |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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198 INSTRUMENT: VARIAN MAT-44 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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199 SMILES: Oc(c1)cc(Cl)cc(Cl)1 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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200 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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201 SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H] |
3
358a151ab81e
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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|
202 EXACT_MASS: 161.96392 |
0
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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203 INSTRUMENT_TYPE: EI-B |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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204 MS_LEVEL: MS1 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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205 IONIZATION_ENERGY: 70 eV |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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206 ION_TYPE: [M]+* |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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207 IONIZATION_MODE: positive |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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208 LAST_AUTO-CURATION: 1495210336053 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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209 MOLECULAR_FORMULA: C6H4Cl2O |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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210 TOTAL_EXACT_MASS: 161.963920108 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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211 NUM PEAKS: 32 |
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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
212 51.0 1.24 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
213 53.0 4.19 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
214 60.0 3.61 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
215 61.0 8.59 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
216 62.0 16.38 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
217 63.0 31.53 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
218 64.0 4.94 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
219 72.0 4.88 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
220 73.0 10.01 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
221 74.0 4.53 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
222 75.0 3.92 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
223 81.0 6.85 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
224 82.0 4.37 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
225 83.0 2.46 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
226 97.0 7.3 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
227 98.0 27.86 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
228 99.0 28.43 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
229 100.0 10.31 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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230 101.0 9.88 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
231 126.0 8.1 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
232 127.0 4.51 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
233 128.0 3.3 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
234 133.0 4.08 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
235 134.0 6.58 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
236 135.0 2.96 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
237 136.0 4.15 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
238 161.0 3.31 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
239 162.0 99.99 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
240 163.0 8.57 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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|
241 164.0 60.06 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
242 165.0 4.43 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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changeset
|
243 166.0 9.68 |
ea891750acfc
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4
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244 |