Mercurial > repos > recetox > msmetaenhancer
annotate test-data/sample_out.msp @ 0:053ce79ed564 draft
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
author | recetox |
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date | Tue, 11 Jan 2022 15:12:26 +0000 |
parents | |
children | 4ae5b466a805 |
rev | line source |
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0
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
1 NAME: Hydrogen |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
2 FORMULA: H2 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
3 MW: 2 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
4 CASNO: 1333-74-0 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
5 ID: 1 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
6 COMMENT: NIST MS# 245692, Seq# M1 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
7 INCHIKEY: UFHFLCQGNIYNRP-UHFFFAOYSA-N |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
8 INCHI: InChI=1S/H2/h1H |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
9 IUPAC_NAME: hydrogen monohydride |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
10 SMILES: [H][H] |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
11 NUM PEAKS: 2 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
12 1.0 20.98 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
13 2.0 999.0 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
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changeset
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14 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
15 NAME: Deuterium |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
16 FORMULA: D2 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
17 MW: 4 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
18 CASNO: 7782-39-0 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
19 ID: 2 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
20 COMMENT: NIST MS# 61316, Seq# M2 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
21 INCHIKEY: UFHFLCQGNIYNRP-VVKOMZTBSA-N |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
22 INCHI: InChI=1S/H2/h1H/i1+1D |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
23 SMILES: [2H][2H] |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
24 NUM PEAKS: 2 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
25 2.0 14.99 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
26 4.0 999.0 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
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27 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
28 NAME: Methane |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
29 FORMULA: CH4 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
30 MW: 16 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
31 CASNO: 74-82-8 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
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32 ID: 3 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
33 COMMENT: Any=100 ; NIST MS# 61313, Seq# M64 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
34 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
35 INCHI: InChI=1S/CH4/h1H4 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
36 IUPAC_NAME: methane |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
37 NUM PEAKS: 6 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
38 12.0 37.97 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
39 13.0 105.9 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
40 14.0 203.82 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
41 15.0 886.2 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
42 16.0 999.0 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
43 17.0 15.99 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
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changeset
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44 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
45 NAME: Methane |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
46 FORMULA: CH4 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
47 MW: 16 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
48 CASNO: 74-82-8 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
49 ID: 4 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
50 COMMENT: Any=100 ; NIST MS# 18807, Seq# R26 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
51 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
52 INCHI: InChI=1S/CH4/h1H4 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
53 IUPAC_NAME: methane |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
54 NUM PEAKS: 6 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
55 12.0 25.98 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
56 13.0 85.92 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
57 14.0 170.85 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
58 15.0 855.23 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
59 16.0 999.0 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
60 17.0 10.99 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
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61 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
62 NAME: Methane |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
63 FORMULA: CH4 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
64 MW: 16 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
65 CASNO: 74-82-8 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
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66 ID: 5 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
67 COMMENT: Any=100 ; NIST MS# 18809, Seq# R27 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
68 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
69 INCHI: InChI=1S/CH4/h1H4 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
70 IUPAC_NAME: methane |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
71 NUM PEAKS: 6 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
72 12.0 7.99 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
73 13.0 28.97 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
74 14.0 74.93 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
75 15.0 753.32 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
76 16.0 999.0 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
77 17.0 11.99 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
|
78 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
parents:
diff
changeset
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79 NAME: Methane |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
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80 FORMULA: CH4 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
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81 MW: 16 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
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82 CASNO: 74-82-8 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
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83 ID: 6 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
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84 COMMENT: Any=100 ; NIST MS# 423924, Seq# R28 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
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85 INCHIKEY: VNWKTOKETHGBQD-UHFFFAOYSA-N |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
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86 INCHI: InChI=1S/CH4/h1H4 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
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87 IUPAC_NAME: methane |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
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88 NUM PEAKS: 6 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
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89 12.0 25.98 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
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90 13.0 74.93 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
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91 14.0 152.86 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
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92 15.0 829.25 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
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93 16.0 999.0 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
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94 17.0 10.99 |
053ce79ed564
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 2c9c75f7d0c5fcadf1fe0284dd767ea5c6f6be51"
recetox
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95 |