Mercurial > repos > recetox > matchms_formatter

comparison test-data/filtering/reduce_to_top_n_peaks.msp @ 11:ae45992f969e draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
author recetox
date Thu, 12 Oct 2023 13:29:16 +0000
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10:1b09315a3f87 11:ae45992f969e
1 IONMODE: negative
2 SPECTRUMTYPE: Centroid
3 COMPOUND_NAME: C001
4 RETENTION_TIME: 38.74
5 RETENTION_INDEX: None
6 NUM PEAKS: 5
7 175.0641 26780143.0
8 206.9034 26130980.0
9 216.9205 32607700.0
10 254.8252 23747536.0
11 256.8215 31377637.0
12
13 IONMODE: negative
14 SPECTRUMTYPE: Centroid
15 COMPOUND_NAME: C002
16 RETENTION_TIME: 520.25
17 RETENTION_INDEX: 1234.5
18 NUM PEAKS: 5
19 310.1623 295359836.0
20 525.375 1073323842.0
21 526.3783 181668883.0
22 551.3321 111616808.0
23 1047.7378 150394804.0
24
25 IONMODE: negative
26 SPECTRUMTYPE: Centroid
27 COMPOUND_NAME: C003
28 RETENTION_TIME: 483.67
29 NUM PEAKS: 5
30 288.6414 202172046.0
31 522.3565 4089569222.0
32 523.354 1201714423.0
33 1043.7028 144351468.0
34 1044.7068 83271854.0
35
36 IONMODE: negative
37 SPECTRUMTYPE: Centroid
38 COMPOUND_NAME: C004
39 RETENTION_TIME: 473.48
40 NUM PEAKS: 5
41 496.34 12577588056.0
42 497.3442 3337125302.0
43 498.3462 532285213.0
44 991.6726 1420557258.0
45 992.6749 763118028.0
46
47 IONMODE: negative
48 SPECTRUMTYPE: Centroid
49 COMPOUND_NAME: C005
50 RETENTION_TIME: 41.72
51 NUM PEAKS: 5
52 218.1386 14009249.0
53 337.0623 88672453.0
54 353.0361 37061354.0
55 359.0443 48435582.0
56 375.018 29159485.0
57