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comparison test-data/sample_out.msp @ 14:646ef66527da draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 187cd20cfa1502639fa2678dbcd69d2f3158d436
author recetox
date Thu, 29 May 2025 11:21:26 +0000
parents b5467dead5b1
children
comparison
equal deleted inserted replaced
13:b5467dead5b1 14:646ef66527da
1 COMPOUND_NAME: Hydrogen
1 FORMULA: H2 2 FORMULA: H2
2 MW: 2
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 COMPOUND_NAME: Hydrogen 6 NOMINAL_MASS: 2
7 INCHI: InChI=1S/H2/h1H 7 INCHI: InChI=1S/H2/h1H
8 CANONICAL_SMILES: [HH] 8 CANONICAL_SMILES: [HH]
9 NUM PEAKS: 2 9 NUM PEAKS: 2
10 1.0 20.98 10 1.0 20.98
11 2.0 999.0 11 2.0 999.0
12 12
13 COMPOUND_NAME: Deuterium
13 FORMULA: D2 14 FORMULA: D2
14 MW: 4
15 CASNO: 7782-39-0 15 CASNO: 7782-39-0
16 ID: 2 16 ID: 2
17 COMMENT: NIST MS# 61316, Seq# M2 17 COMMENT: NIST MS# 61316, Seq# M2
18 COMPOUND_NAME: Deuterium 18 NOMINAL_MASS: 4
19 INCHI: InChI=1S/H2/h1H/i1+1D 19 INCHI: InChI=1S/H2/h1H/i1+1D
20 CANONICAL_SMILES: [HH] 20 CANONICAL_SMILES: [HH]
21 NUM PEAKS: 2 21 NUM PEAKS: 2
22 2.0 14.99 22 2.0 14.99
23 4.0 999.0 23 4.0 999.0
24 24
25 COMPOUND_NAME: Methane
25 FORMULA: CH4 26 FORMULA: CH4
26 MW: 16
27 CASNO: 74-82-8 27 CASNO: 74-82-8
28 ID: 3 28 ID: 3
29 COMMENT: Any=100 ; NIST MS# 61313, Seq# M64 29 COMMENT: Any=100 ; NIST MS# 61313, Seq# M64
30 COMPOUND_NAME: Methane 30 NOMINAL_MASS: 16
31 INCHI: InChI=1S/CH4/h1H4 31 INCHI: InChI=1S/CH4/h1H4
32 CANONICAL_SMILES: C 32 CANONICAL_SMILES: C
33 NUM PEAKS: 6 33 NUM PEAKS: 6
34 12.0 37.97 34 12.0 37.97
35 13.0 105.9 35 13.0 105.9
36 14.0 203.82 36 14.0 203.82
37 15.0 886.2 37 15.0 886.2
38 16.0 999.0 38 16.0 999.0
39 17.0 15.99 39 17.0 15.99
40 40
41 COMPOUND_NAME: Methane
41 FORMULA: CH4 42 FORMULA: CH4
42 MW: 16
43 CASNO: 74-82-8 43 CASNO: 74-82-8
44 ID: 4 44 ID: 4
45 COMMENT: Any=100 ; NIST MS# 18807, Seq# R26 45 COMMENT: Any=100 ; NIST MS# 18807, Seq# R26
46 COMPOUND_NAME: Methane 46 NOMINAL_MASS: 16
47 INCHI: InChI=1S/CH4/h1H4 47 INCHI: InChI=1S/CH4/h1H4
48 CANONICAL_SMILES: C 48 CANONICAL_SMILES: C
49 NUM PEAKS: 6 49 NUM PEAKS: 6
50 12.0 25.98 50 12.0 25.98
51 13.0 85.92 51 13.0 85.92
52 14.0 170.85 52 14.0 170.85
53 15.0 855.23 53 15.0 855.23
54 16.0 999.0 54 16.0 999.0
55 17.0 10.99 55 17.0 10.99
56 56
57 COMPOUND_NAME: Methane
57 FORMULA: CH4 58 FORMULA: CH4
58 MW: 16
59 CASNO: 74-82-8 59 CASNO: 74-82-8
60 ID: 5 60 ID: 5
61 COMMENT: Any=100 ; NIST MS# 18809, Seq# R27 61 COMMENT: Any=100 ; NIST MS# 18809, Seq# R27
62 COMPOUND_NAME: Methane 62 NOMINAL_MASS: 16
63 INCHI: InChI=1S/CH4/h1H4 63 INCHI: InChI=1S/CH4/h1H4
64 CANONICAL_SMILES: C 64 CANONICAL_SMILES: C
65 NUM PEAKS: 6 65 NUM PEAKS: 6
66 12.0 7.99 66 12.0 7.99
67 13.0 28.97 67 13.0 28.97
68 14.0 74.93 68 14.0 74.93
69 15.0 753.32 69 15.0 753.32
70 16.0 999.0 70 16.0 999.0
71 17.0 11.99 71 17.0 11.99
72 72
73 COMPOUND_NAME: Methane
73 FORMULA: CH4 74 FORMULA: CH4
74 MW: 16
75 CASNO: 74-82-8 75 CASNO: 74-82-8
76 ID: 6 76 ID: 6
77 COMMENT: Any=100 ; NIST MS# 423924, Seq# R28 77 COMMENT: Any=100 ; NIST MS# 423924, Seq# R28
78 COMPOUND_NAME: Methane 78 NOMINAL_MASS: 16
79 INCHI: InChI=1S/CH4/h1H4 79 INCHI: InChI=1S/CH4/h1H4
80 CANONICAL_SMILES: C 80 CANONICAL_SMILES: C
81 NUM PEAKS: 6 81 NUM PEAKS: 6
82 12.0 25.98 82 12.0 25.98
83 13.0 74.93 83 13.0 74.93
84 14.0 152.86 84 14.0 152.86
85 15.0 829.25 85 15.0 829.25
86 16.0 999.0 86 16.0 999.0
87 17.0 10.99 87 17.0 10.99
88 88