Mercurial > repos > recetox > mzspeclib_convert

comparison test-data/sample.msp @ 0:02cf8faa2cd2 draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/main/tools/mzspeclib commit 6707579ea4c2d22b625b85c30e5b9705ae142b20
author recetox
date Mon, 30 Jun 2025 08:11:59 +0000
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-1:000000000000 0:02cf8faa2cd2
1 NAME: Hydrogen
2 FORMULA: H2
3 MW: 2
4 CASNO: 1333740
5 ID: 1
6 COMMENT: NIST MS# 245692, Seq# M1
7 NUM PEAKS: 2
8 1.0 20.98
9 2.0 999.0
10
11 NAME: Deuterium
12 FORMULA: D2
13 MW: 4
14 CASNO: 7782390
15 ID: 2
16 COMMENT: NIST MS# 61316, Seq# M2
17 NUM PEAKS: 2
18 2.0 14.99
19 4.0 999.0
20
21 NAME: Methane
22 FORMULA: CH4
23 MW: 16
24 CASNO: 74828
25 ID: 3
26 COMMENT: Any=100 ; NIST MS# 61313, Seq# M64
27 NUM PEAKS: 6
28 12.0 37.97
29 13.0 105.9
30 14.0 203.82
31 15.0 886.2
32 16.0 999.0
33 17.0 15.99
34
35 NAME: Methane
36 FORMULA: CH4
37 MW: 16
38 CASNO: 74828
39 ID: 4
40 COMMENT: Any=100 ; NIST MS# 18807, Seq# R26
41 NUM PEAKS: 6
42 12.0 25.98
43 13.0 85.92
44 14.0 170.85
45 15.0 855.23
46 16.0 999.0
47 17.0 10.99
48
49 NAME: Methane
50 FORMULA: CH4
51 MW: 16
52 CASNO: 74828
53 ID: 5
54 COMMENT: Any=100 ; NIST MS# 18809, Seq# R27
55 NUM PEAKS: 6
56 12.0 7.99
57 13.0 28.97
58 14.0 74.93
59 15.0 753.32
60 16.0 999.0
61 17.0 11.99
62
63 NAME: Methane
64 FORMULA: CH4
65 MW: 16
66 CASNO: 74828
67 ID: 6
68 COMMENT: Any=100 ; NIST MS# 423924, Seq# R28
69 NUM PEAKS: 6
70 12.0 25.98
71 13.0 74.93
72 14.0 152.86
73 15.0 829.25
74 16.0 999.0
75 17.0 10.99