Mercurial > repos > recetox > matchms_fingerprint_similarity

comparison test-data/subsetting/subsetting_output2.msp @ 10:5be32c7ce669 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author recetox
date Mon, 05 Feb 2024 10:41:48 +0000
parents 98e63fb5f8be
children
comparison
equal deleted inserted replaced
9:1d3ee4f9f63d 10:5be32c7ce669
1 NAME: C003
1 IONMODE: Negative 2 IONMODE: Negative
3 RETENTIONTIME: 483.67
2 SPECTRUMTYPE: Centroid 4 SPECTRUMTYPE: Centroid
3 COMPOUND_NAME: C003
4 RETENTION_TIME: 483.67
5 TOOL_USED: matchms
6 NUM PEAKS: 26 5 NUM PEAKS: 26
7 265.2529 11366224.0 6 265.2529 11366224.0
8 266.2564 1420444.0 7 266.2564 1420444.0
9 279.6362 29849749.0 8 279.6362 29849749.0
10 280.6546 8848921.0 9 280.6546 8848921.0
29 1058.1594 20718345.0 28 1058.1594 20718345.0
30 1059.1626 6608764.0 29 1059.1626 6608764.0
31 1071.1639 15461047.0 30 1071.1639 15461047.0
32 1072.1671 5096642.0 31 1072.1671 5096642.0
33 32
33 NAME: C005
34 IONMODE: Negative 34 IONMODE: Negative
35 RETENTIONTIME: 41.72
35 SPECTRUMTYPE: Centroid 36 SPECTRUMTYPE: Centroid
36 COMPOUND_NAME: C005
37 RETENTION_TIME: 41.72
38 TOOL_USED: matchms
39 NUM PEAKS: 20 37 NUM PEAKS: 20
40 218.1386 14009249.0 38 218.1386 14009249.0
41 337.0623 88672453.0 39 337.0623 88672453.0
42 338.0654 8770055.0 40 338.0654 8770055.0
43 353.0361 37061354.0 41 353.0361 37061354.0