Mercurial > repos > recetox > matchms_fingerprint_similarity

comparison test-data/subsetting/subsetting_output.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: C001
1 IONMODE: Negative 2 IONMODE: Negative
3 RETENTIONTIME: 38.74
4 RETENTIONINDEX: -1
2 SPECTRUMTYPE: Centroid 5 SPECTRUMTYPE: Centroid
3 COMPOUND_NAME: C001
4 RETENTION_TIME: 38.74
5 RETENTION_INDEX: -1
6 TOOL_USED: matchms
7 NUM PEAKS: 57 6 NUM PEAKS: 57
8 138.9121 10186226.0 7 138.9121 10186226.0
9 148.9337 1008656.0 8 148.9337 1008656.0
10 175.0641 26780143.0 9 175.0641 26780143.0
11 186.1095 2675456.0 10 186.1095 2675456.0
61 566.5977 5171811.0 60 566.5977 5171811.0
62 612.6927 2005587.0 61 612.6927 2005587.0
63 676.6436 1982714.0 62 676.6436 1982714.0
64 800.4451 2792137.0 63 800.4451 2792137.0
65 64
65 NAME: C002
66 IONMODE: Negative 66 IONMODE: Negative
67 RETENTIONTIME: 520.25
68 RETENTIONINDEX: 1234.5
67 SPECTRUMTYPE: Centroid 69 SPECTRUMTYPE: Centroid
68 COMPOUND_NAME: C002
69 RETENTION_TIME: 520.25
70 RETENTION_INDEX: 1234.5
71 TOOL_USED: matchms
72 NUM PEAKS: 35 70 NUM PEAKS: 35
73 131.1733 1971789.0 71 131.1733 1971789.0
74 267.2688 6103973.0 72 267.2688 6103973.0
75 279.0196 1946255.0 73 279.0196 1946255.0
76 289.6491 46498377.0 74 289.6491 46498377.0
104 1101.6535 2023916.0 102 1101.6535 2023916.0
105 1206.3127 3738816.0 103 1206.3127 3738816.0
106 1216.8041 4439324.0 104 1216.8041 4439324.0
107 1217.807 3565334.0 105 1217.807 3565334.0
108 106
107 NAME: C004
109 IONMODE: Negative 108 IONMODE: Negative
109 RETENTIONTIME: 473.48
110 SPECTRUMTYPE: Centroid 110 SPECTRUMTYPE: Centroid
111 COMPOUND_NAME: C004
112 RETENTION_TIME: 473.48
113 TOOL_USED: matchms
114 NUM PEAKS: 24 111 NUM PEAKS: 24
115 124.1405 6517662.0 112 124.1405 6517662.0
116 170.2437 1237313.0 113 170.2437 1237313.0
117 275.6336 28001849.0 114 275.6336 28001849.0
118 296.147 190395687.0 115 296.147 190395687.0