Mercurial > repos > recetox > msmetaenhancer

comparison test-data/sample_out.msp @ 15:560053b805d2 draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit a57d984a9850c1faa44b6948981eb1303881ba9c
author recetox
date Thu, 14 Aug 2025 12:44:57 +0000
parents 646ef66527da
children
comparison
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14:646ef66527da 15:560053b805d2
3 CASNO: 1333-74-0 3 CASNO: 1333-74-0
4 ID: 1 4 ID: 1
5 COMMENT: NIST MS# 245692, Seq# M1 5 COMMENT: NIST MS# 245692, Seq# M1
6 NOMINAL_MASS: 2 6 NOMINAL_MASS: 2
7 INCHI: InChI=1S/H2/h1H 7 INCHI: InChI=1S/H2/h1H
8 CANONICAL_SMILES: [HH]
9 NUM PEAKS: 2 8 NUM PEAKS: 2
10 1.0 20.98 9 1.0 20.98
11 2.0 999.0 10 2.0 999.0
12 11
13 COMPOUND_NAME: Deuterium 12 COMPOUND_NAME: Deuterium
15 CASNO: 7782-39-0 14 CASNO: 7782-39-0
16 ID: 2 15 ID: 2
17 COMMENT: NIST MS# 61316, Seq# M2 16 COMMENT: NIST MS# 61316, Seq# M2
18 NOMINAL_MASS: 4 17 NOMINAL_MASS: 4
19 INCHI: InChI=1S/H2/h1H/i1+1D 18 INCHI: InChI=1S/H2/h1H/i1+1D
20 CANONICAL_SMILES: [HH]
21 NUM PEAKS: 2 19 NUM PEAKS: 2
22 2.0 14.99 20 2.0 14.99
23 4.0 999.0 21 4.0 999.0
24 22
25 COMPOUND_NAME: Methane 23 COMPOUND_NAME: Methane
27 CASNO: 74-82-8 25 CASNO: 74-82-8
28 ID: 3 26 ID: 3
29 COMMENT: Any=100 ; NIST MS# 61313, Seq# M64 27 COMMENT: Any=100 ; NIST MS# 61313, Seq# M64
30 NOMINAL_MASS: 16 28 NOMINAL_MASS: 16
31 INCHI: InChI=1S/CH4/h1H4 29 INCHI: InChI=1S/CH4/h1H4
32 CANONICAL_SMILES: C
33 NUM PEAKS: 6 30 NUM PEAKS: 6
34 12.0 37.97 31 12.0 37.97
35 13.0 105.9 32 13.0 105.9
36 14.0 203.82 33 14.0 203.82
37 15.0 886.2 34 15.0 886.2
43 CASNO: 74-82-8 40 CASNO: 74-82-8
44 ID: 4 41 ID: 4
45 COMMENT: Any=100 ; NIST MS# 18807, Seq# R26 42 COMMENT: Any=100 ; NIST MS# 18807, Seq# R26
46 NOMINAL_MASS: 16 43 NOMINAL_MASS: 16
47 INCHI: InChI=1S/CH4/h1H4 44 INCHI: InChI=1S/CH4/h1H4
48 CANONICAL_SMILES: C
49 NUM PEAKS: 6 45 NUM PEAKS: 6
50 12.0 25.98 46 12.0 25.98
51 13.0 85.92 47 13.0 85.92
52 14.0 170.85 48 14.0 170.85
53 15.0 855.23 49 15.0 855.23
59 CASNO: 74-82-8 55 CASNO: 74-82-8
60 ID: 5 56 ID: 5
61 COMMENT: Any=100 ; NIST MS# 18809, Seq# R27 57 COMMENT: Any=100 ; NIST MS# 18809, Seq# R27
62 NOMINAL_MASS: 16 58 NOMINAL_MASS: 16
63 INCHI: InChI=1S/CH4/h1H4 59 INCHI: InChI=1S/CH4/h1H4
64 CANONICAL_SMILES: C
65 NUM PEAKS: 6 60 NUM PEAKS: 6
66 12.0 7.99 61 12.0 7.99
67 13.0 28.97 62 13.0 28.97
68 14.0 74.93 63 14.0 74.93
69 15.0 753.32 64 15.0 753.32
75 CASNO: 74-82-8 70 CASNO: 74-82-8
76 ID: 6 71 ID: 6
77 COMMENT: Any=100 ; NIST MS# 423924, Seq# R28 72 COMMENT: Any=100 ; NIST MS# 423924, Seq# R28
78 NOMINAL_MASS: 16 73 NOMINAL_MASS: 16
79 INCHI: InChI=1S/CH4/h1H4 74 INCHI: InChI=1S/CH4/h1H4
80 CANONICAL_SMILES: C
81 NUM PEAKS: 6 75 NUM PEAKS: 6
82 12.0 25.98 76 12.0 25.98
83 13.0 74.93 77 13.0 74.93
84 14.0 152.86 78 14.0 152.86
85 15.0 829.25 79 15.0 829.25