Mercurial > repos > recetox > matchms_metadata_merge

comparison test-data/out_matchms_add_key.msp @ 0:107186a6fcec draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
author recetox
date Thu, 23 Nov 2023 09:56:32 +0000
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-1:000000000000 0:107186a6fcec
1 IONMODE: Negative
2 SPECTRUMTYPE: Centroid
3 COMPOUND_NAME: C001
4 RETENTION_TIME: 38.74
5 RETENTION_INDEX: -1
6 TOOL_USED: matchms
7 NUM PEAKS: 57
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65
66 IONMODE: Negative
67 SPECTRUMTYPE: Centroid
68 COMPOUND_NAME: C002
69 RETENTION_TIME: 520.25
70 RETENTION_INDEX: 1234.5
71 TOOL_USED: matchms
72 NUM PEAKS: 35
73 131.1733 1971789.0
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108
109 IONMODE: Negative
110 SPECTRUMTYPE: Centroid
111 COMPOUND_NAME: C003
112 RETENTION_TIME: 483.67
113 TOOL_USED: matchms
114 NUM PEAKS: 26
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141
142 IONMODE: Negative
143 SPECTRUMTYPE: Centroid
144 COMPOUND_NAME: C004
145 RETENTION_TIME: 473.48
146 TOOL_USED: matchms
147 NUM PEAKS: 24
148 124.1405 6517662.0
149 170.2437 1237313.0
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172
173 IONMODE: Negative
174 SPECTRUMTYPE: Centroid
175 COMPOUND_NAME: C005
176 RETENTION_TIME: 41.72
177 TOOL_USED: matchms
178 NUM PEAKS: 20
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199