Mercurial > repos > recetox > matchms_spectral_similarity
comparison test-data/filtering/reduce_to_top_n_peaks.msp @ 1:3f96c93f8566 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
author | recetox |
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date | Thu, 12 Oct 2023 13:29:49 +0000 |
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0:9ff95a1a2705 | 1:3f96c93f8566 |
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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 |