Mercurial > repos > recetox > msmetaenhancer
annotate test-data/sample_out.msp @ 3:f387ebd6b734 draft
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 6858f7bc3c3cf68fd5002a2241c79923b2ca9acd"
| author | recetox |
|---|---|
| date | Fri, 06 May 2022 12:21:30 +0000 |
| parents | ce612a11b455 |
| children | 893f79026cd8 |
| rev | line source |
|---|---|
|
0
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
1 FORMULA: H2 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
2 MW: 2 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
3 CASNO: 1333-74-0 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
4 ID: 1 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
5 COMMENT: NIST MS# 245692, Seq# M1 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
6 COMPOUND_NAME: Hydrogen |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
7 INCHI: InChI=1S/H2/h1H |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
8 CANONICAL_SMILES: [HH] |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
9 NUM PEAKS: 2 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
10 1.0 20.98 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
11 2.0 999.0 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
12 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
13 FORMULA: D2 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
14 MW: 4 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
15 CASNO: 7782-39-0 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
16 ID: 2 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
17 COMMENT: NIST MS# 61316, Seq# M2 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
18 COMPOUND_NAME: Deuterium |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
19 INCHI: InChI=1S/H2/h1H/i1+1D |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
20 CANONICAL_SMILES: [HH] |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
21 NUM PEAKS: 2 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
22 2.0 14.99 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
23 4.0 999.0 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
24 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
25 FORMULA: CH4 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
26 MW: 16 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
27 CASNO: 74-82-8 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
28 ID: 3 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
29 COMMENT: Any=100 ; NIST MS# 61313, Seq# M64 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
30 COMPOUND_NAME: Methane |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
31 INCHI: InChI=1S/CH4/h1H4 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
32 NUM PEAKS: 6 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
33 12.0 37.97 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
34 13.0 105.9 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
35 14.0 203.82 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
36 15.0 886.2 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
37 16.0 999.0 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
38 17.0 15.99 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
39 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
40 FORMULA: CH4 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
41 MW: 16 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
42 CASNO: 74-82-8 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
43 ID: 4 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
44 COMMENT: Any=100 ; NIST MS# 18807, Seq# R26 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
45 COMPOUND_NAME: Methane |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
46 INCHI: InChI=1S/CH4/h1H4 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
47 NUM PEAKS: 6 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
48 12.0 25.98 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
49 13.0 85.92 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
50 14.0 170.85 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
51 15.0 855.23 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
52 16.0 999.0 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
53 17.0 10.99 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
54 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
55 FORMULA: CH4 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
56 MW: 16 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
57 CASNO: 74-82-8 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
58 ID: 5 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
59 COMMENT: Any=100 ; NIST MS# 18809, Seq# R27 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
60 COMPOUND_NAME: Methane |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
61 INCHI: InChI=1S/CH4/h1H4 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
62 NUM PEAKS: 6 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
63 12.0 7.99 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
64 13.0 28.97 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
65 14.0 74.93 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
66 15.0 753.32 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
67 16.0 999.0 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
68 17.0 11.99 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
69 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
70 FORMULA: CH4 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
71 MW: 16 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
72 CASNO: 74-82-8 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
73 ID: 6 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
74 COMMENT: Any=100 ; NIST MS# 423924, Seq# R28 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
75 COMPOUND_NAME: Methane |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
76 INCHI: InChI=1S/CH4/h1H4 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
77 NUM PEAKS: 6 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
78 12.0 25.98 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
79 13.0 74.93 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
80 14.0 152.86 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
81 15.0 829.25 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
82 16.0 999.0 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
83 17.0 10.99 |
|
ce612a11b455
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 26bede767f65ec97ac84b8cc3309db0aced22d53"
recetox
parents:
diff
changeset
|
84 |