Mercurial > repos > recetox > matchms_formatter

comparison test-data/add_key/out_matchms_add_key.msp @ 23:34439ffa6a60 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 10:39:25 +0000
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22:f76a397afbe1 23:34439ffa6a60
1 NAME: C001
2 IONMODE: Negative
3 RETENTIONTIME: 38.74
4 RETENTIONINDEX: -1
5 SPECTRUMTYPE: Centroid
6 TOOL_USED: matchms
7 NUM PEAKS: 57
8 138.9121 10186226.0
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64 800.4451 2792137.0
65
66 NAME: C002
67 IONMODE: Negative
68 RETENTIONTIME: 520.25
69 RETENTIONINDEX: 1234.5
70 SPECTRUMTYPE: Centroid
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 NAME: C003
110 IONMODE: Negative
111 RETENTIONTIME: 483.67
112 SPECTRUMTYPE: Centroid
113 TOOL_USED: matchms
114 NUM PEAKS: 26
115 265.2529 11366224.0
116 266.2564 1420444.0
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141
142 NAME: C004
143 IONMODE: Negative
144 RETENTIONTIME: 473.48
145 SPECTRUMTYPE: Centroid
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
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157 499.3493 68176083.0
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169 1018.6656 120599518.0
170 1019.6555 57647644.0
171 1020.6591 12469103.0
172
173 NAME: C005
174 IONMODE: Negative
175 RETENTIONTIME: 41.72
176 SPECTRUMTYPE: Centroid
177 TOOL_USED: matchms
178 NUM PEAKS: 20
179 218.1386 14009249.0
180 337.0623 88672453.0
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198 572.871 3485486.0
199