Mercurial > repos > recetox > matchms_metadata_match

comparison test-data/subsetting/subsetting_output2.msp @ 5:ec100506fbe3 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
author recetox
date Wed, 22 Nov 2023 14:45:57 +0000
parents
children 91b4b0c9a384
comparison
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4:c72e982d622a 5:ec100506fbe3
1 IONMODE: Negative
2 SPECTRUMTYPE: Centroid
3 COMPOUND_NAME: C003
4 RETENTION_TIME: 483.67
5 TOOL_USED: matchms
6 NUM PEAKS: 26
7 265.2529 11366224.0
8 266.2564 1420444.0
9 279.6362 29849749.0
10 280.6546 8848921.0
11 288.6414 202172046.0
12 378.2093 15309961.0
13 379.1966 2902366.0
14 522.3565 4089569222.0
15 523.354 1201714423.0
16 549.3267 63300808.0
17 576.2749 7386007.0
18 577.3074 2354251.0
19 617.2778 2323470.0
20 625.4543 4040374.0
21 796.9808 13576738.0
22 797.9841 6368973.0
23 809.9883 12596682.0
24 810.9916 6601055.0
25 1043.7028 144351468.0
26 1044.7068 83271854.0
27 1045.706 27998321.0
28 1046.7131 6505178.0
29 1058.1594 20718345.0
30 1059.1626 6608764.0
31 1071.1639 15461047.0
32 1072.1671 5096642.0
33
34 IONMODE: Negative
35 SPECTRUMTYPE: Centroid
36 COMPOUND_NAME: C005
37 RETENTION_TIME: 41.72
38 TOOL_USED: matchms
39 NUM PEAKS: 20
40 218.1386 14009249.0
41 337.0623 88672453.0
42 338.0654 8770055.0
43 353.0361 37061354.0
44 359.0443 48435582.0
45 360.0459 5025128.0
46 375.018 29159485.0
47 376.0216 2740193.0
48 381.0261 13522755.0
49 396.9999 10317665.0
50 417.0027 13822994.0
51 418.9966 4386311.0
52 432.9764 9779399.0
53 438.9851 11307111.0
54 440.9796 3364168.0
55 454.9592 9820452.0
56 456.9603 3774845.0
57 470.9263 3632486.0
58 512.8989 4072570.0
59 572.871 3485486.0
60