Mercurial > repos > recetox > matchms_similarity

comparison test-data/out_matchms_add_key.msp @ 1:872d8040f713 draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
author recetox
date Thu, 12 Oct 2023 13:25:30 +0000
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0:e5010b19d64d 1:872d8040f713
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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64 800.4451 2792137.0
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
74 267.2688 6103973.0
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107 1217.807 3565334.0
108
109 IONMODE: Negative
110 SPECTRUMTYPE: Centroid
111 COMPOUND_NAME: C003
112 RETENTION_TIME: 483.67
113 TOOL_USED: matchms
114 NUM PEAKS: 26
115 265.2529 11366224.0
116 266.2564 1420444.0
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140 1072.1671 5096642.0
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
150 275.6336 28001849.0
151 296.147 190395687.0
152 482.3247 145772322.0
153 483.3283 36245876.0
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157 499.3493 68176083.0
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160 783.9721 9839299.0
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162 949.6233 8009033.0
163 950.6274 3674694.0
164 991.6726 1420557258.0
165 992.6749 763118028.0
166 993.6787 239161906.0
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168 1017.6897 168186952.0
169 1018.6656 120599518.0
170 1019.6555 57647644.0
171 1020.6591 12469103.0
172
173 IONMODE: Negative
174 SPECTRUMTYPE: Centroid
175 COMPOUND_NAME: C005
176 RETENTION_TIME: 41.72
177 TOOL_USED: matchms
178 NUM PEAKS: 20
179 218.1386 14009249.0
180 337.0623 88672453.0
181 338.0654 8770055.0
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199