Mercurial > repos > recetox > mzspeclib_validate

comparison test-data/sample.txt @ 0:884e26ef99ce 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 08:11:44 +0000
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-1:000000000000 0:884e26ef99ce
1 <mzSpecLib>
2 MS:1003186|library format version=1.0
3 MS:1003188|library name=dataset_37ac08b5-2367-4c10-9dc7-7750885ff733.dat
4 <AttributeSet Spectrum=all>
5 <AttributeSet Analyte=all>
6 <AttributeSet Interpretation=all>
7 <Spectrum=1>
8 MS:1003061|library spectrum name=Hydrogen
9 MS:1003059|number of peaks=2
10 [1]MS:1003275|other attribute name=CASNO
11 [1]MS:1003276|other attribute value=1333740
12 [2]MS:1003275|other attribute name=ID
13 [2]MS:1003276|other attribute value=1
14 [3]MS:1003275|other attribute name=COMMENT
15 [3]MS:1003276|other attribute value=NIST MS# 245692, Seq# M1
16 <Analyte=1>
17 MS:1000866|molecular formula=H2
18 MS:1003243|adduct ion mass=2
19 <Peaks>
20 1.0 20.98 ?
21 2.0 999.0 ?
22
23 <Spectrum=2>
24 MS:1003061|library spectrum name=Deuterium
25 MS:1003059|number of peaks=2
26 [1]MS:1003275|other attribute name=CASNO
27 [1]MS:1003276|other attribute value=7782390
28 [2]MS:1003275|other attribute name=ID
29 [2]MS:1003276|other attribute value=2
30 [3]MS:1003275|other attribute name=COMMENT
31 [3]MS:1003276|other attribute value=NIST MS# 61316, Seq# M2
32 <Analyte=1>
33 MS:1000866|molecular formula=D2
34 MS:1003243|adduct ion mass=4
35 <Peaks>
36 2.0 14.99 ?
37 4.0 999.0 ?
38
39 <Spectrum=3>
40 MS:1003061|library spectrum name=Methane
41 MS:1003059|number of peaks=6
42 [1]MS:1003275|other attribute name=CASNO
43 [1]MS:1003276|other attribute value=74828
44 [2]MS:1003275|other attribute name=ID
45 [2]MS:1003276|other attribute value=3
46 [3]MS:1003275|other attribute name=COMMENT
47 [3]MS:1003276|other attribute value=Any=100 ; NIST MS# 61313, Seq# M64
48 <Analyte=1>
49 MS:1000866|molecular formula=CH4
50 MS:1003243|adduct ion mass=16
51 <Peaks>
52 12.0 37.97 ?
53 13.0 105.9 ?
54 14.0 203.82 ?
55 15.0 886.2 ?
56 16.0 999.0 ?
57 17.0 15.99 ?
58
59 <Spectrum=4>
60 MS:1003061|library spectrum name=Methane
61 MS:1003059|number of peaks=6
62 [1]MS:1003275|other attribute name=CASNO
63 [1]MS:1003276|other attribute value=74828
64 [2]MS:1003275|other attribute name=ID
65 [2]MS:1003276|other attribute value=4
66 [3]MS:1003275|other attribute name=COMMENT
67 [3]MS:1003276|other attribute value=Any=100 ; NIST MS# 18807, Seq# R26
68 <Analyte=1>
69 MS:1000866|molecular formula=CH4
70 MS:1003243|adduct ion mass=16
71 <Peaks>
72 12.0 25.98 ?
73 13.0 85.92 ?
74 14.0 170.85 ?
75 15.0 855.23 ?
76 16.0 999.0 ?
77 17.0 10.99 ?
78
79 <Spectrum=5>
80 MS:1003061|library spectrum name=Methane
81 MS:1003059|number of peaks=6
82 [1]MS:1003275|other attribute name=CASNO
83 [1]MS:1003276|other attribute value=74828
84 [2]MS:1003275|other attribute name=ID
85 [2]MS:1003276|other attribute value=5
86 [3]MS:1003275|other attribute name=COMMENT
87 [3]MS:1003276|other attribute value=Any=100 ; NIST MS# 18809, Seq# R27
88 <Analyte=1>
89 MS:1000866|molecular formula=CH4
90 MS:1003243|adduct ion mass=16
91 <Peaks>
92 12.0 7.99 ?
93 13.0 28.97 ?
94 14.0 74.93 ?
95 15.0 753.32 ?
96 16.0 999.0 ?
97 17.0 11.99 ?
98
99 <Spectrum=6>
100 MS:1003061|library spectrum name=Methane
101 MS:1003059|number of peaks=6
102 [1]MS:1003275|other attribute name=CASNO
103 [1]MS:1003276|other attribute value=74828
104 [2]MS:1003275|other attribute name=ID
105 [2]MS:1003276|other attribute value=6
106 [3]MS:1003275|other attribute name=COMMENT
107 [3]MS:1003276|other attribute value=Any=100 ; NIST MS# 423924, Seq# R28
108 <Analyte=1>
109 MS:1000866|molecular formula=CH4
110 MS:1003243|adduct ion mass=16
111 <Peaks>
112 12.0 25.98 ?
113 13.0 74.93 ?
114 14.0 152.86 ?
115 15.0 829.25 ?
116 16.0 999.0 ?
117 17.0 10.99 ?
118