Mercurial > repos > recetox > matchms_remove_key

annotate test-data/split/one-per-file/2.msp @ 3:358a151ab81e draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author recetox
date Mon, 05 Feb 2024 10:41:13 +0000
parents
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
3
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
1 NAME: 3,4-DICHLOROPHENOL
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
2 SYNONYM: 3,4-DICHLOROPHENOL
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
3 DB#: JP000003
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
4 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
5 MW: 161.963920108
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
6 FORMULA: C6H4Cl2O
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
7 PRECURSORMZ: 0
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
8 ACCESSION: JP000003
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
9 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
10 LICENSE: CC BY-NC-SA
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
11 INSTRUMENT: VARIAN MAT-44
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
12 SMILES: Oc(c1)cc(Cl)c(Cl)c1
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
13 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
14 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
15 EXACT_MASS: 161.96392
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
16 INSTRUMENT_TYPE: EI-B
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
17 MS_LEVEL: MS1
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
18 IONIZATION_ENERGY: 70 eV
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
19 ION_TYPE: [M]+*
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
20 IONIZATION_MODE: positive
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
21 LAST_AUTO-CURATION: 1495210335820
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
22 MOLECULAR_FORMULA: C6H4Cl2O
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
23 TOTAL_EXACT_MASS: 161.963920108
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
24 NUM PEAKS: 36
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
25 51.0 2.25
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
26 53.0 6.4
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
27 60.0 4.13
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
28 61.0 9.78
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
29 62.0 20.36
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
30 63.0 32.41
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
31 64.0 5.58
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
32 71.0 2.16
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
33 72.0 8.31
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
34 73.0 13.57
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
35 74.0 6.23
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
36 75.0 5.23
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
37 81.0 8.28
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
38 82.0 5.27
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
39 83.0 2.81
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
40 91.0 2.06
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
41 97.0 6.25
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
42 98.0 25.55
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
43 99.0 33.74
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
44 100.0 9.84
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
45 101.0 12.32
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
46 107.0 2.31
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
47 109.0 2.08
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
48 126.0 7.67
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
49 127.0 3.67
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
50 128.0 2.81
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
51 133.0 5.09
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
52 134.0 7.44
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
53 135.0 3.61
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
54 136.0 4.75
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
55 161.0 3.6
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
56 162.0 99.99
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
57 163.0 8.7
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
58 164.0 62.28
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
59 165.0 4.54
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
60 166.0 9.78
358a151ab81e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
61