Mercurial > repos > recetox > ramclustr_define_experiment

comparison test-data/test4_spectra_csv_2.msp @ 0:42c2a25ff197 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c321421a07bfdcc9ed423e9ed2ee794157984ba1
author recetox
date Wed, 29 Jun 2022 10:00:43 +0000
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-1:000000000000 0:42c2a25ff197
1 NAME:C01
2 IONMODE:Negative
3 SPECTRUMTYPE:Centroid
4 RETENTIONTIME:88.6
5 Num Peaks:14
6 477.197784423828 18001838
7 536.1640625 804471
8 531.120971679688 693764
9 528.099395751953 489327
10 610.183410644531 288468
11 538.161437988281 198517
12 612.181274414062 105204
13 500.104736328125 99498
14 429.088195800781 94304
15 520.137969970703 70949
16 539.161560058594 55029
17 408.10986328125 54777
18 698.25390625 35262
19 504.106689453125 33017
20
21 NAME:C02
22 IONMODE:Negative
23 SPECTRUMTYPE:Centroid
24 RETENTIONTIME:91.9
25 Num Peaks:13
26 445.118927001953 1316181
27 521.134979248047 404791
28 446.119018554688 358676
29 623.21337890625 312967
30 239.105407714844 171842
31 685.273254394531 115852
32 699.272094726562 114712
33 522.197998046875 92722
34 503.178649902344 62452
35 413.361190795898 61792
36 668.175964355469 55513
37 614.219604492188 29983
38 403.584045410156 19485
39
40 NAME:C03
41 IONMODE:Negative
42 SPECTRUMTYPE:Centroid
43 RETENTIONTIME:85.48
44 Num Peaks:11
45 551.216796875 45171
46 425.929626464844 42426
47 550.216369628906 30942
48 492.120056152344 30281
49 540.15869140625 28244
50 614.177856445312 20117
51 772.270812988281 19172
52 552.213073730469 18758
53 505.085510253906 18347
54 662.440002441406 13176
55 832.23828125 9696
56
57 NAME:C04
58 IONMODE:Negative
59 SPECTRUMTYPE:Centroid
60 RETENTIONTIME:89.59
61 Num Peaks:10
62 760.359802246094 373922
63 491.182922363281 283047
64 761.362854003906 165128
65 616.898010253906 162997
66 740.749694824219 70004
67 420.318115234375 69759
68 439.828140258789 64799
69 700.2734375 40831
70 587.022033691406 36848
71 449.113311767578 33160
72
73 NAME:C05
74 IONMODE:Negative
75 SPECTRUMTYPE:Centroid
76 RETENTIONTIME:90.71
77 Num Peaks:10
78 537.164489746094 393358
79 447.174102783203 283147
80 431.084686279297 88381
81 486.089019775391 65106
82 675.038391113281 50436
83 832.335144042969 48360
84 594.09521484375 45866
85 434.881164550781 36371
86 512.104309082031 32526
87 293.024536132812 24937
88
89 NAME:C06
90 IONMODE:Negative
91 SPECTRUMTYPE:Centroid
92 RETENTIONTIME:87.25
93 Num Peaks:9
94 463.145568847656 162038
95 593.156372070312 58861
96 430.887084960938 49274
97 453.965087890625 36928
98 430.087738037109 36101
99 625.235046386719 34998
100 436.341064453125 31148
101 595.154052734375 28289
102 417.375946044922 17005
103
104 NAME:C07
105 IONMODE:Negative
106 SPECTRUMTYPE:Centroid
107 RETENTIONTIME:81.16
108 Num Peaks:8
109 227.950347900391 97459
110 759.220153808594 36500
111 612.164733886719 33669
112 761.218078613281 31370
113 459.171142578125 26823
114 467.861480712891 21247
115 407.919708251953 9997
116 587.341857910156 7956
117
118 NAME:C08
119 IONMODE:Negative
120 SPECTRUMTYPE:Centroid
121 RETENTIONTIME:76.47
122 Num Peaks:7
123 667.174713134766 76576
124 781.87451171875 38252
125 416.372436523438 28313
126 505.085510253906 24583
127 760.217834472656 21499
128 587.369018554688 5230
129 741.193237304688 2118
130
131 NAME:C09
132 IONMODE:Negative
133 SPECTRUMTYPE:Centroid
134 RETENTIONTIME:74.76
135 Num Peaks:7
136 675.246398925781 28976
137 402.194549560547 27974
138 1092.14379882812 22803
139 566.138488769531 21976
140 832.238098144531 14210
141 417.786468505859 12908
142 687.198364257812 9851
143
144 NAME:C10
145 IONMODE:Negative
146 SPECTRUMTYPE:Centroid
147 RETENTIONTIME:84.07
148 Num Peaks:7
149 120.587036132812 613913
150 136.655395507812 421655
151 145.905563354492 277238
152 156.139678955078 223228
153 167.501968383789 177538
154 742.193054199219 42273
155 432.884124755859 40010
156
157 NAME:C11
158 IONMODE:Negative
159 SPECTRUMTYPE:Centroid
160 RETENTIONTIME:66.18
161 Num Peaks:7
162 403.304351806641 24861
163 429.087951660156 17764
164 685.202392578125 16309
165 675.249084472656 10824
166 698.253234863281 6015
167 595.154296875 4898
168 593.15576171875 3648
169
170 NAME:C12
171 IONMODE:Negative
172 SPECTRUMTYPE:Centroid
173 RETENTIONTIME:89.56
174 Num Peaks:6
175 478.194549560547 2314271
176 684.278930664062 197800
177 511.189483642578 112230
178 613.180694580078 47315
179 415.051574707031 43641
180 989.4306640625 13240
181
182 NAME:C13
183 IONMODE:Negative
184 SPECTRUMTYPE:Centroid
185 RETENTIONTIME:67.75
186 Num Peaks:6
187 462.145599365234 14910
188 700.250854492188 14781
189 917.771545410156 5270
190 414.850494384766 4156
191 503.106567382812 1483
192 447.116027832031 74
193
194 NAME:C14
195 IONMODE:Negative
196 SPECTRUMTYPE:Centroid
197 RETENTIONTIME:93.71
198 Num Peaks:5
199 173.457862854004 86220
200 210.159042358398 29912
201 405.289123535156 26029
202 271.340270996094 19304
203 453.430603027344 7735
204
205 NAME:C15
206 IONMODE:Negative
207 SPECTRUMTYPE:Centroid
208 RETENTIONTIME:90.22
209 Num Peaks:5
210 833.342163085938 238978
211 519.137573242188 215160
212 443.162109375 156187
213 505.162445068359 143553
214 758.220520019531 97526
215
216 NAME:C16
217 IONMODE:Negative
218 SPECTRUMTYPE:Centroid
219 RETENTIONTIME:82.92
220 Num Peaks:5
221 128.228332519531 430253
222 180.131500244141 193476
223 248.229713439941 63115
224 511.470672607422 18502
225 516.242248535156 14020
226
227 NAME:C17
228 IONMODE:Negative
229 SPECTRUMTYPE:Centroid
230 RETENTIONTIME:55.41
231 Num Peaks:5
232 436.340972900391 61681
233 699.252685546875 23925
234 1092.04553222656 14864
235 490.176452636719 14317
236 407.878967285156 9625
237
238 NAME:C18
239 IONMODE:Negative
240 SPECTRUMTYPE:Centroid
241 RETENTIONTIME:58.73
242 Num Peaks:5
243 420.317749023438 34434
244 587.398254394531 15861
245 675.74951171875 11400
246 833.238525390625 10189
247 917.472229003906 7875
248
249 NAME:C19
250 IONMODE:Negative
251 SPECTRUMTYPE:Centroid
252 RETENTIONTIME:62.38
253 Num Peaks:5
254 833.238525390625 48408
255 516.263549804688 22053
256 540.158386230469 20249
257 772.271392822266 15168
258 551.216766357422 1115
259
260 NAME:C20
261 IONMODE:Negative
262 SPECTRUMTYPE:Centroid
263 RETENTIONTIME:87.24
264 Num Peaks:4
265 464.142517089844 150272
266 626.232360839844 33874
267 759.220581054688 9214
268 566.138305664062 5506
269
270 NAME:C21
271 IONMODE:Negative
272 SPECTRUMTYPE:Centroid
273 RETENTIONTIME:90.44
274 Num Peaks:4
275 462.145843505859 529069
276 433.177734375 509139
277 759.291687011719 131728
278 661.706604003906 40178
279
280 NAME:C22
281 IONMODE:Negative
282 SPECTRUMTYPE:Centroid
283 RETENTIONTIME:56.75
284 Num Peaks:4
285 625.236511230469 26556
286 663.369201660156 19207
287 687.198425292969 15104
288 761.218200683594 8084
289
290 NAME:C23
291 IONMODE:Negative
292 SPECTRUMTYPE:Centroid
293 RETENTIONTIME:54.55
294 Num Peaks:4
295 465.142272949219 63482
296 430.08708190918 34413
297 564.195281982422 23456
298 417.375671386719 20361
299
300 NAME:C24
301 IONMODE:Negative
302 SPECTRUMTYPE:Centroid
303 RETENTIONTIME:69.19
304 Num Peaks:4
305 834.235961914062 43046
306 684.201171875 32028
307 490.177062988281 18688
308 612.180358886719 11909
309
310 NAME:C25
311 IONMODE:Negative
312 SPECTRUMTYPE:Centroid
313 RETENTIONTIME:73.5
314 Num Peaks:3
315 476.197448730469 80876
316 742.190856933594 11128
317 540.158752441406 6021
318
319 NAME:C26
320 IONMODE:Negative
321 SPECTRUMTYPE:Centroid
322 RETENTIONTIME:93.72
323 Num Peaks:3
324 194.399047851562 28933
325 328.256500244141 16755
326 297.833831787109 10742
327
328 NAME:C27
329 IONMODE:Negative
330 SPECTRUMTYPE:Centroid
331 RETENTIONTIME:88.75
332 Num Peaks:3
333 530.115020751953 1384864
334 499.1416015625 316608
335 532.111907958984 226354
336
337 NAME:C28
338 IONMODE:Negative
339 SPECTRUMTYPE:Centroid
340 RETENTIONTIME:91.72
341 Num Peaks:3
342 611.183166503906 203950
343 687.272521972656 46205
344 444.403594970703 37684
345
346 NAME:C29
347 IONMODE:Negative
348 SPECTRUMTYPE:Centroid
349 RETENTIONTIME:90.22
350 Num Peaks:3
351 834.349975585938 606824
352 516.154113769531 135057
353 448.116226196289 45744
354
355 NAME:C30
356 IONMODE:Negative
357 SPECTRUMTYPE:Centroid
358 RETENTIONTIME:78.53
359 Num Peaks:3
360 485.896362304688 20365
361 442.819763183594 13059
362 564.195129394531 12651
363
364 NAME:C31
365 IONMODE:Negative
366 SPECTRUMTYPE:Centroid
367 RETENTIONTIME:79.66
368 Num Peaks:3
369 209.655685424805 13679
370 564.2421875 5038
371 402.435363769531 3435
372
373 NAME:C32
374 IONMODE:Negative
375 SPECTRUMTYPE:Centroid
376 RETENTIONTIME:63.63
377 Num Peaks:3
378 686.199340820312 50825
379 989.671630859375 21036
380 674.156646728516 11456
381
382 NAME:C33
383 IONMODE:Negative
384 SPECTRUMTYPE:Centroid
385 RETENTIONTIME:71.4
386 Num Peaks:3
387 594.22265625 33704
388 457.247741699219 27928
389 587.15966796875 3943
390
391 NAME:C34
392 IONMODE:Negative
393 SPECTRUMTYPE:Centroid
394 RETENTIONTIME:77.39
395 Num Peaks:2
396 420.330932617188 73324
397 918.001159667969 8291
398
399 NAME:C35
400 IONMODE:Negative
401 SPECTRUMTYPE:Centroid
402 RETENTIONTIME:74.73
403 Num Peaks:2
404 625.235534667969 5676
405 430.086853027344 3396
406
407 NAME:C36
408 IONMODE:Negative
409 SPECTRUMTYPE:Centroid
410 RETENTIONTIME:65.19
411 Num Peaks:2
412 610.182739257812 25206
413 624.235229492188 23719
414
415 NAME:C37
416 IONMODE:Negative
417 SPECTRUMTYPE:Centroid
418 RETENTIONTIME:67.85
419 Num Peaks:2
420 522.2021484375 25695
421 758.219665527344 10937
422
423 NAME:C38
424 IONMODE:Negative
425 SPECTRUMTYPE:Centroid
426 RETENTIONTIME:70.12
427 Num Peaks:2
428 419.314514160156 115416
429 550.216186523438 15160
430