Mercurial > repos > recetox > matchms_fingerprint_similarity

annotate test-data/split/one-per-file/9.msp @ 12:99da744050b7 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 f14275bfdc2caa760d71d307ca1803eab1adde76
author recetox
date Wed, 13 Mar 2024 10:14:23 +0000
parents 5be32c7ce669
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
10
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
1 NAME: 2,4,6-TRICHLOROPHENOL
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
2 SYNONYM: 2,4,6-TRICHLOROPHENOL
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
3 DB#: JP000010
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
4 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
5 MW: 195.924947756
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
6 FORMULA: C6H3Cl3O
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
7 PRECURSORMZ: 0
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
8 ACCESSION: JP000010
5be32c7ce669 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
5be32c7ce669 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
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
11 INSTRUMENT: VARIAN MAT-44
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
12 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
13 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
14 SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
15 EXACT_MASS: 195.92495
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
16 INSTRUMENT_TYPE: EI-B
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
17 MS_LEVEL: MS1
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
18 IONIZATION_ENERGY: 70 eV
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
19 ION_TYPE: [M]+*
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
20 IONIZATION_MODE: positive
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
21 LAST_AUTO-CURATION: 1495210336053
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
22 MOLECULAR_FORMULA: C6H3Cl3O
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
23 TOTAL_EXACT_MASS: 195.924947756
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
24 NUM PEAKS: 66
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
25 53.0 14.63
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
26 55.0 2.49
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
27 57.0 2.2
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
28 60.0 12.21
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
29 61.0 32.06
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
30 62.0 42.22
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
31 63.0 36.9
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
32 64.0 4.32
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
33 65.0 8.43
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
34 66.0 23.0
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
35 67.0 12.65
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
36 68.0 2.71
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
37 71.0 6.78
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
38 72.0 13.68
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
39 73.0 17.64
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
40 74.0 8.84
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
41 75.0 5.57
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
42 80.0 9.94
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
43 81.0 8.84
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
44 82.0 4.21
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
45 83.0 8.62
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
46 84.0 6.16
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
47 85.0 5.83
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
48 87.0 3.92
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
49 89.0 2.2
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
50 90.0 2.89
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
51 91.0 2.09
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
52 95.0 4.84
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
53 96.0 34.11
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
54 97.0 70.76
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
55 98.0 39.72
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
56 99.0 38.18
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
57 100.0 10.63
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
58 101.0 2.64
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
59 106.0 2.45
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
60 107.0 9.09
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
61 108.0 3.77
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
62 109.0 7.22
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
63 111.0 2.23
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
64 125.0 3.44
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
65 126.0 8.91
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
66 127.0 2.05
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
67 128.0 3.52
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
68 131.0 18.48
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
69 132.0 57.96
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
70 133.0 22.12
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
71 134.0 40.71
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
72 135.0 10.45
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
73 136.0 7.81
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
74 160.0 31.84
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
75 161.0 5.2
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
76 162.0 50.47
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
77 163.0 5.2
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
78 164.0 22.81
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
79 166.0 5.57
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
80 167.0 4.1
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
81 168.0 2.56
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
82 169.0 3.63
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
83 195.0 3.59
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
84 196.0 99.99
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
85 197.0 9.68
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
86 198.0 91.34
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
87 199.0 7.07
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
88 200.0 28.42
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
89 201.0 2.09
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
90 202.0 3.04
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
recetox
parents:
diff changeset
91