Mercurial > repos > recetox > msmetaenhancer

annotate test-data/sample_out.msp @ 3:b48c57453a25 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/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
author recetox
date Tue, 22 Mar 2022 15:33:04 +0000
parents 4ae5b466a805
children f5e06c9a6468
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
1 FORMULA: H2
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
2 MW: 2
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
3 CASNO: 1333-74-0
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
4 ID: 1
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
5 COMMENT: NIST MS# 245692, Seq# M1
3
b48c57453a25 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents: 2
diff changeset
6 COMPOUND_NAME: Hydrogen
0
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
7 INCHI: InChI=1S/H2/h1H
3
b48c57453a25 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents: 2
diff changeset
8 CANONICAL_SMILES: [HH]
0
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
9 NUM PEAKS: 2
2
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
10 1.0 20.98
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
11 2.0 999.0
0
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
12
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
13 FORMULA: D2
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
14 MW: 4
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
15 CASNO: 7782-39-0
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
16 ID: 2
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
17 COMMENT: NIST MS# 61316, Seq# M2
3
b48c57453a25 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents: 2
diff changeset
18 COMPOUND_NAME: Deuterium
2
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
19 INCHI: InChI=1S/H2/h1H/i1+1D
3
b48c57453a25 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents: 2
diff changeset
20 CANONICAL_SMILES: [HH]
0
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
21 NUM PEAKS: 2
2
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
22 2.0 14.99
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
23 4.0 999.0
0
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
24
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
25 FORMULA: CH4
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
26 MW: 16
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
27 CASNO: 74-82-8
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
28 ID: 3
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
29 COMMENT: Any=100 ; NIST MS# 61313, Seq# M64
3
b48c57453a25 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents: 2
diff changeset
30 COMPOUND_NAME: Methane
2
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
31 INCHI: InChI=1S/CH4/h1H4
0
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
32 NUM PEAKS: 6
2
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
33 12.0 37.97
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
34 13.0 105.9
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
35 14.0 203.82
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
36 15.0 886.2
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
37 16.0 999.0
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
38 17.0 15.99
0
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
39
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
40 FORMULA: CH4
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
41 MW: 16
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
42 CASNO: 74-82-8
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
43 ID: 4
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
44 COMMENT: Any=100 ; NIST MS# 18807, Seq# R26
3
b48c57453a25 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents: 2
diff changeset
45 COMPOUND_NAME: Methane
2
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
46 INCHI: InChI=1S/CH4/h1H4
0
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
47 NUM PEAKS: 6
2
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
48 12.0 25.98
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
49 13.0 85.92
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
50 14.0 170.85
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
51 15.0 855.23
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
52 16.0 999.0
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
53 17.0 10.99
0
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
54
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
55 FORMULA: CH4
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
56 MW: 16
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
57 CASNO: 74-82-8
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
58 ID: 5
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
59 COMMENT: Any=100 ; NIST MS# 18809, Seq# R27
3
b48c57453a25 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents: 2
diff changeset
60 COMPOUND_NAME: Methane
2
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
61 INCHI: InChI=1S/CH4/h1H4
0
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
62 NUM PEAKS: 6
2
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
63 12.0 7.99
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
64 13.0 28.97
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
65 14.0 74.93
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
66 15.0 753.32
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
67 16.0 999.0
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
68 17.0 11.99
0
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
69
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
70 FORMULA: CH4
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
71 MW: 16
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
72 CASNO: 74-82-8
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
73 ID: 6
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
74 COMMENT: Any=100 ; NIST MS# 423924, Seq# R28
3
b48c57453a25 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents: 2
diff changeset
75 COMPOUND_NAME: Methane
2
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
76 INCHI: InChI=1S/CH4/h1H4
0
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
77 NUM PEAKS: 6
2
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
78 12.0 25.98
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
79 13.0 74.93
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
80 14.0 152.86
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
81 15.0 829.25
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
82 16.0 999.0
4ae5b466a805 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit f09a5b3ee451d78dc025baee5eccb099f71be2b4"
recetox
parents: 0
diff changeset
83 17.0 10.99
0
053ce79ed564 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff changeset
84