Mercurial > repos > recetox > ramclustr_csv

comparison test-data/spectra_csv_1.msp @ 3:61035548f46c draft default tip

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 3479dea72f19e42832d30cda4283e56e81dd96d5"
author recetox
date Mon, 07 Jun 2021 15:13:41 +0000
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2:08b09930cd73 3:61035548f46c
1 NAME:C01
2 IONMODE:Negative
3 RETENTIONTIME:90.26
4 RETENTIONINDEX:
5 SPECTRUMTYPE:Centroid
6 Num Peaks:24
7 478.194549560547 2314271
8 834.349975585938 606824
9 537.164489746094 393358
10 447.174102783203 283147
11 833.342163085938 238978
12 519.137573242188 215160
13 684.278930664062 197800
14 443.162109375 156187
15 505.162445068359 143553
16 516.154113769531 135057
17 511.189483642578 112230
18 758.220520019531 97526
19 431.084686279297 88381
20 486.089019775391 65106
21 675.038391113281 50436
22 832.335144042969 48360
23 613.180694580078 47315
24 594.09521484375 45866
25 448.116226196289 45744
26 415.051574707031 43641
27 434.881164550781 36371
28 512.104309082031 32526
29 293.024536132812 24937
30 989.4306640625 13240
31
32 NAME:C02
33 IONMODE:Negative
34 RETENTIONTIME:88.55
35 RETENTIONINDEX:
36 SPECTRUMTYPE:Centroid
37 Num Peaks:19
38 477.197784423828 18001838
39 530.115020751953 1384864
40 536.1640625 804471
41 531.120971679688 693764
42 528.099395751953 489327
43 499.1416015625 316608
44 610.183410644531 288468
45 532.111907958984 226354
46 538.161437988281 198517
47 612.181274414062 105204
48 500.104736328125 99498
49 429.088195800781 94304
50 520.137969970703 70949
51 539.161560058594 55029
52 408.10986328125 54777
53 430.087738037109 36101
54 698.25390625 35262
55 625.235046386719 34998
56 504.106689453125 33017
57
58 NAME:C03
59 IONMODE:Negative
60 RETENTIONTIME:75.69
61 RETENTIONINDEX:
62 SPECTRUMTYPE:Centroid
63 Num Peaks:16
64 476.197448730469 80876
65 667.174713134766 76576
66 420.330932617188 73324
67 781.87451171875 38252
68 675.246398925781 28976
69 416.372436523438 28313
70 505.085510253906 24583
71 1092.14379882812 22803
72 566.138488769531 21976
73 760.217834472656 21499
74 832.238098144531 14210
75 742.190856933594 11128
76 918.001159667969 8291
77 540.158752441406 6021
78 587.369018554688 5230
79 741.193237304688 2118
80
81 NAME:C04
82 IONMODE:Negative
83 RETENTIONTIME:91.9
84 RETENTIONINDEX:
85 SPECTRUMTYPE:Centroid
86 Num Peaks:13
87 445.118927001953 1316181
88 521.134979248047 404791
89 446.119018554688 358676
90 623.21337890625 312967
91 239.105407714844 171842
92 685.273254394531 115852
93 699.272094726562 114712
94 522.197998046875 92722
95 503.178649902344 62452
96 413.361190795898 61792
97 668.175964355469 55513
98 614.219604492188 29983
99 403.584045410156 19485
100
101 NAME:C05
102 IONMODE:Negative
103 RETENTIONTIME:55.56
104 RETENTIONINDEX:
105 SPECTRUMTYPE:Centroid
106 Num Peaks:13
107 465.142272949219 63482
108 436.340972900391 61681
109 430.08708190918 34413
110 625.236511230469 26556
111 699.252685546875 23925
112 564.195281982422 23456
113 417.375671386719 20361
114 663.369201660156 19207
115 687.198425292969 15104
116 1092.04553222656 14864
117 490.176452636719 14317
118 407.878967285156 9625
119 761.218200683594 8084
120
121 NAME:C06
122 IONMODE:Negative
123 RETENTIONTIME:85.48
124 RETENTIONINDEX:
125 SPECTRUMTYPE:Centroid
126 Num Peaks:11
127 551.216796875 45171
128 425.929626464844 42426
129 550.216369628906 30942
130 492.120056152344 30281
131 540.15869140625 28244
132 614.177856445312 20117
133 772.270812988281 19172
134 552.213073730469 18758
135 505.085510253906 18347
136 662.440002441406 13176
137 832.23828125 9696
138
139 NAME:C07
140 IONMODE:Negative
141 RETENTIONTIME:80.44
142 RETENTIONINDEX:
143 SPECTRUMTYPE:Centroid
144 Num Peaks:11
145 227.950347900391 97459
146 759.220153808594 36500
147 612.164733886719 33669
148 761.218078613281 31370
149 459.171142578125 26823
150 467.861480712891 21247
151 485.896362304688 20365
152 442.819763183594 13059
153 564.195129394531 12651
154 407.919708251953 9997
155 587.341857910156 7956
156
157 NAME:C08
158 IONMODE:Negative
159 RETENTIONTIME:67.21
160 RETENTIONINDEX:
161 SPECTRUMTYPE:Centroid
162 Num Peaks:10
163 403.304351806641 24861
164 429.087951660156 17764
165 685.202392578125 16309
166 462.145599365234 14910
167 700.250854492188 14781
168 698.253234863281 6015
169 917.771545410156 5270
170 414.850494384766 4156
171 503.106567382812 1483
172 447.116027832031 74
173
174 NAME:C09
175 IONMODE:Negative
176 RETENTIONTIME:90.24
177 RETENTIONINDEX:
178 SPECTRUMTYPE:Centroid
179 Num Peaks:9
180 760.359802246094 373922
181 491.182922363281 283047
182 611.183166503906 203950
183 761.362854003906 165128
184 740.749694824219 70004
185 420.318115234375 69759
186 439.828140258789 64799
187 687.272521972656 46205
188 444.403594970703 37684
189
190 NAME:C10
191 IONMODE:Negative
192 RETENTIONTIME:93.71
193 RETENTIONINDEX:
194 SPECTRUMTYPE:Centroid
195 Num Peaks:8
196 173.457862854004 86220
197 210.159042358398 29912
198 194.399047851562 28933
199 405.289123535156 26029
200 271.340270996094 19304
201 328.256500244141 16755
202 297.833831787109 10742
203 453.430603027344 7735
204
205 NAME:C11
206 IONMODE:Negative
207 RETENTIONTIME:62.85
208 RETENTIONINDEX:
209 SPECTRUMTYPE:Centroid
210 Num Peaks:8
211 686.199340820312 50825
212 833.238525390625 48408
213 516.263549804688 22053
214 989.671630859375 21036
215 540.158386230469 20249
216 772.271392822266 15168
217 674.156646728516 11456
218 551.216766357422 1115
219
220 NAME:C12
221 IONMODE:Negative
222 RETENTIONTIME:67.78
223 RETENTIONINDEX:
224 SPECTRUMTYPE:Centroid
225 Num Peaks:8
226 594.22265625 33704
227 457.247741699219 27928
228 610.182739257812 25206
229 624.235229492188 23719
230 675.249084472656 10824
231 595.154296875 4898
232 587.15966796875 3943
233 593.15576171875 3648
234
235 NAME:C13
236 IONMODE:Negative
237 RETENTIONTIME:69.09
238 RETENTIONINDEX:
239 SPECTRUMTYPE:Centroid
240 Num Peaks:8
241 419.314514160156 115416
242 834.235961914062 43046
243 684.201171875 32028
244 522.2021484375 25695
245 490.177062988281 18688
246 550.216186523438 15160
247 612.180358886719 11909
248 758.219665527344 10937
249
250 NAME:C14
251 IONMODE:Negative
252 RETENTIONTIME:87.06
253 RETENTIONINDEX:
254 SPECTRUMTYPE:Centroid
255 Num Peaks:7
256 463.145568847656 162038
257 593.156372070312 58861
258 430.887084960938 49274
259 453.965087890625 36928
260 436.341064453125 31148
261 595.154052734375 28289
262 417.375946044922 17005
263
264 NAME:C15
265 IONMODE:Negative
266 RETENTIONTIME:84.07
267 RETENTIONINDEX:
268 SPECTRUMTYPE:Centroid
269 Num Peaks:7
270 120.587036132812 613913
271 136.655395507812 421655
272 145.905563354492 277238
273 156.139678955078 223228
274 167.501968383789 177538
275 742.193054199219 42273
276 432.884124755859 40010
277
278 NAME:C16
279 IONMODE:Negative
280 RETENTIONTIME:59.02
281 RETENTIONINDEX:
282 SPECTRUMTYPE:Centroid
283 Num Peaks:6
284 420.317749023438 34434
285 587.398254394531 15861
286 675.74951171875 11400
287 833.238525390625 10189
288 505.085693359375 8316
289 917.472229003906 7875
290
291 NAME:C17
292 IONMODE:Negative
293 RETENTIONTIME:82.92
294 RETENTIONINDEX:
295 SPECTRUMTYPE:Centroid
296 Num Peaks:5
297 128.228332519531 430253
298 180.131500244141 193476
299 248.229713439941 63115
300 511.470672607422 18502
301 516.242248535156 14020
302
303 NAME:C18
304 IONMODE:Negative
305 RETENTIONTIME:74.47
306 RETENTIONINDEX:
307 SPECTRUMTYPE:Centroid
308 Num Peaks:5
309 402.194549560547 27974
310 417.786468505859 12908
311 687.198364257812 9851
312 625.235534667969 5676
313 430.086853027344 3396
314
315 NAME:C19
316 IONMODE:Negative
317 RETENTIONTIME:87.24
318 RETENTIONINDEX:
319 SPECTRUMTYPE:Centroid
320 Num Peaks:4
321 464.142517089844 150272
322 626.232360839844 33874
323 759.220581054688 9214
324 566.138305664062 5506
325
326 NAME:C20
327 IONMODE:Negative
328 RETENTIONTIME:89.73
329 RETENTIONINDEX:
330 SPECTRUMTYPE:Centroid
331 Num Peaks:4
332 616.898010253906 162997
333 700.2734375 40831
334 587.022033691406 36848
335 449.113311767578 33160
336
337 NAME:C21
338 IONMODE:Negative
339 RETENTIONTIME:90.44
340 RETENTIONINDEX:
341 SPECTRUMTYPE:Centroid
342 Num Peaks:4
343 462.145843505859 529069
344 433.177734375 509139
345 759.291687011719 131728
346 661.706604003906 40178
347
348 NAME:C22
349 IONMODE:Negative
350 RETENTIONTIME:79.66
351 RETENTIONINDEX:
352 SPECTRUMTYPE:Centroid
353 Num Peaks:3
354 209.655685424805 13679
355 564.2421875 5038
356 402.435363769531 3435
357