Mercurial > repos > recetox > ramclustr_xcms

comparison test-data/spectra_csv_2.msp @ 3:405c8f8dc073 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 15:12:58 +0000
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2:e46e0a0c13ca 3:405c8f8dc073
1 NAME:C01
2 IONMODE:Negative
3 RETENTIONTIME:88.6
4 RETENTIONINDEX:
5 SPECTRUMTYPE:Centroid
6 Num Peaks:14
7 477.197784423828 18001838
8 536.1640625 804471
9 531.120971679688 693764
10 528.099395751953 489327
11 610.183410644531 288468
12 538.161437988281 198517
13 612.181274414062 105204
14 500.104736328125 99498
15 429.088195800781 94304
16 520.137969970703 70949
17 539.161560058594 55029
18 408.10986328125 54777
19 698.25390625 35262
20 504.106689453125 33017
21
22 NAME:C02
23 IONMODE:Negative
24 RETENTIONTIME:91.9
25 RETENTIONINDEX:
26 SPECTRUMTYPE:Centroid
27 Num Peaks:13
28 445.118927001953 1316181
29 521.134979248047 404791
30 446.119018554688 358676
31 623.21337890625 312967
32 239.105407714844 171842
33 685.273254394531 115852
34 699.272094726562 114712
35 522.197998046875 92722
36 503.178649902344 62452
37 413.361190795898 61792
38 668.175964355469 55513
39 614.219604492188 29983
40 403.584045410156 19485
41
42 NAME:C03
43 IONMODE:Negative
44 RETENTIONTIME:85.48
45 RETENTIONINDEX:
46 SPECTRUMTYPE:Centroid
47 Num Peaks:11
48 551.216796875 45171
49 425.929626464844 42426
50 550.216369628906 30942
51 492.120056152344 30281
52 540.15869140625 28244
53 614.177856445312 20117
54 772.270812988281 19172
55 552.213073730469 18758
56 505.085510253906 18347
57 662.440002441406 13176
58 832.23828125 9696
59
60 NAME:C04
61 IONMODE:Negative
62 RETENTIONTIME:89.59
63 RETENTIONINDEX:
64 SPECTRUMTYPE:Centroid
65 Num Peaks:10
66 760.359802246094 373922
67 491.182922363281 283047
68 761.362854003906 165128
69 616.898010253906 162997
70 740.749694824219 70004
71 420.318115234375 69759
72 439.828140258789 64799
73 700.2734375 40831
74 587.022033691406 36848
75 449.113311767578 33160
76
77 NAME:C05
78 IONMODE:Negative
79 RETENTIONTIME:90.71
80 RETENTIONINDEX:
81 SPECTRUMTYPE:Centroid
82 Num Peaks:10
83 537.164489746094 393358
84 447.174102783203 283147
85 431.084686279297 88381
86 486.089019775391 65106
87 675.038391113281 50436
88 832.335144042969 48360
89 594.09521484375 45866
90 434.881164550781 36371
91 512.104309082031 32526
92 293.024536132812 24937
93
94 NAME:C06
95 IONMODE:Negative
96 RETENTIONTIME:87.25
97 RETENTIONINDEX:
98 SPECTRUMTYPE:Centroid
99 Num Peaks:9
100 463.145568847656 162038
101 593.156372070312 58861
102 430.887084960938 49274
103 453.965087890625 36928
104 430.087738037109 36101
105 625.235046386719 34998
106 436.341064453125 31148
107 595.154052734375 28289
108 417.375946044922 17005
109
110 NAME:C07
111 IONMODE:Negative
112 RETENTIONTIME:81.16
113 RETENTIONINDEX:
114 SPECTRUMTYPE:Centroid
115 Num Peaks:8
116 227.950347900391 97459
117 759.220153808594 36500
118 612.164733886719 33669
119 761.218078613281 31370
120 459.171142578125 26823
121 467.861480712891 21247
122 407.919708251953 9997
123 587.341857910156 7956
124
125 NAME:C08
126 IONMODE:Negative
127 RETENTIONTIME:76.47
128 RETENTIONINDEX:
129 SPECTRUMTYPE:Centroid
130 Num Peaks:7
131 667.174713134766 76576
132 781.87451171875 38252
133 416.372436523438 28313
134 505.085510253906 24583
135 760.217834472656 21499
136 587.369018554688 5230
137 741.193237304688 2118
138
139 NAME:C09
140 IONMODE:Negative
141 RETENTIONTIME:74.76
142 RETENTIONINDEX:
143 SPECTRUMTYPE:Centroid
144 Num Peaks:7
145 675.246398925781 28976
146 402.194549560547 27974
147 1092.14379882812 22803
148 566.138488769531 21976
149 832.238098144531 14210
150 417.786468505859 12908
151 687.198364257812 9851
152
153 NAME:C10
154 IONMODE:Negative
155 RETENTIONTIME:84.07
156 RETENTIONINDEX:
157 SPECTRUMTYPE:Centroid
158 Num Peaks:7
159 120.587036132812 613913
160 136.655395507812 421655
161 145.905563354492 277238
162 156.139678955078 223228
163 167.501968383789 177538
164 742.193054199219 42273
165 432.884124755859 40010
166
167 NAME:C11
168 IONMODE:Negative
169 RETENTIONTIME:66.18
170 RETENTIONINDEX:
171 SPECTRUMTYPE:Centroid
172 Num Peaks:7
173 403.304351806641 24861
174 429.087951660156 17764
175 685.202392578125 16309
176 675.249084472656 10824
177 698.253234863281 6015
178 595.154296875 4898
179 593.15576171875 3648
180
181 NAME:C12
182 IONMODE:Negative
183 RETENTIONTIME:89.56
184 RETENTIONINDEX:
185 SPECTRUMTYPE:Centroid
186 Num Peaks:6
187 478.194549560547 2314271
188 684.278930664062 197800
189 511.189483642578 112230
190 613.180694580078 47315
191 415.051574707031 43641
192 989.4306640625 13240
193
194 NAME:C13
195 IONMODE:Negative
196 RETENTIONTIME:67.75
197 RETENTIONINDEX:
198 SPECTRUMTYPE:Centroid
199 Num Peaks:6
200 462.145599365234 14910
201 700.250854492188 14781
202 917.771545410156 5270
203 414.850494384766 4156
204 503.106567382812 1483
205 447.116027832031 74
206
207 NAME:C14
208 IONMODE:Negative
209 RETENTIONTIME:93.71
210 RETENTIONINDEX:
211 SPECTRUMTYPE:Centroid
212 Num Peaks:5
213 173.457862854004 86220
214 210.159042358398 29912
215 405.289123535156 26029
216 271.340270996094 19304
217 453.430603027344 7735
218
219 NAME:C15
220 IONMODE:Negative
221 RETENTIONTIME:90.22
222 RETENTIONINDEX:
223 SPECTRUMTYPE:Centroid
224 Num Peaks:5
225 833.342163085938 238978
226 519.137573242188 215160
227 443.162109375 156187
228 505.162445068359 143553
229 758.220520019531 97526
230
231 NAME:C16
232 IONMODE:Negative
233 RETENTIONTIME:82.92
234 RETENTIONINDEX:
235 SPECTRUMTYPE:Centroid
236 Num Peaks:5
237 128.228332519531 430253
238 180.131500244141 193476
239 248.229713439941 63115
240 511.470672607422 18502
241 516.242248535156 14020
242
243 NAME:C17
244 IONMODE:Negative
245 RETENTIONTIME:55.41
246 RETENTIONINDEX:
247 SPECTRUMTYPE:Centroid
248 Num Peaks:5
249 436.340972900391 61681
250 699.252685546875 23925
251 1092.04553222656 14864
252 490.176452636719 14317
253 407.878967285156 9625
254
255 NAME:C18
256 IONMODE:Negative
257 RETENTIONTIME:58.73
258 RETENTIONINDEX:
259 SPECTRUMTYPE:Centroid
260 Num Peaks:5
261 420.317749023438 34434
262 587.398254394531 15861
263 675.74951171875 11400
264 833.238525390625 10189
265 917.472229003906 7875
266
267 NAME:C19
268 IONMODE:Negative
269 RETENTIONTIME:62.38
270 RETENTIONINDEX:
271 SPECTRUMTYPE:Centroid
272 Num Peaks:5
273 833.238525390625 48408
274 516.263549804688 22053
275 540.158386230469 20249
276 772.271392822266 15168
277 551.216766357422 1115
278
279 NAME:C20
280 IONMODE:Negative
281 RETENTIONTIME:87.24
282 RETENTIONINDEX:
283 SPECTRUMTYPE:Centroid
284 Num Peaks:4
285 464.142517089844 150272
286 626.232360839844 33874
287 759.220581054688 9214
288 566.138305664062 5506
289
290 NAME:C21
291 IONMODE:Negative
292 RETENTIONTIME:90.44
293 RETENTIONINDEX:
294 SPECTRUMTYPE:Centroid
295 Num Peaks:4
296 462.145843505859 529069
297 433.177734375 509139
298 759.291687011719 131728
299 661.706604003906 40178
300
301 NAME:C22
302 IONMODE:Negative
303 RETENTIONTIME:56.75
304 RETENTIONINDEX:
305 SPECTRUMTYPE:Centroid
306 Num Peaks:4
307 625.236511230469 26556
308 663.369201660156 19207
309 687.198425292969 15104
310 761.218200683594 8084
311
312 NAME:C23
313 IONMODE:Negative
314 RETENTIONTIME:54.55
315 RETENTIONINDEX:
316 SPECTRUMTYPE:Centroid
317 Num Peaks:4
318 465.142272949219 63482
319 430.08708190918 34413
320 564.195281982422 23456
321 417.375671386719 20361
322
323 NAME:C24
324 IONMODE:Negative
325 RETENTIONTIME:69.19
326 RETENTIONINDEX:
327 SPECTRUMTYPE:Centroid
328 Num Peaks:4
329 834.235961914062 43046
330 684.201171875 32028
331 490.177062988281 18688
332 612.180358886719 11909
333
334 NAME:C25
335 IONMODE:Negative
336 RETENTIONTIME:73.5
337 RETENTIONINDEX:
338 SPECTRUMTYPE:Centroid
339 Num Peaks:3
340 476.197448730469 80876
341 742.190856933594 11128
342 540.158752441406 6021
343
344 NAME:C26
345 IONMODE:Negative
346 RETENTIONTIME:93.72
347 RETENTIONINDEX:
348 SPECTRUMTYPE:Centroid
349 Num Peaks:3
350 194.399047851562 28933
351 328.256500244141 16755
352 297.833831787109 10742
353
354 NAME:C27
355 IONMODE:Negative
356 RETENTIONTIME:88.75
357 RETENTIONINDEX:
358 SPECTRUMTYPE:Centroid
359 Num Peaks:3
360 530.115020751953 1384864
361 499.1416015625 316608
362 532.111907958984 226354
363
364 NAME:C28
365 IONMODE:Negative
366 RETENTIONTIME:91.72
367 RETENTIONINDEX:
368 SPECTRUMTYPE:Centroid
369 Num Peaks:3
370 611.183166503906 203950
371 687.272521972656 46205
372 444.403594970703 37684
373
374 NAME:C29
375 IONMODE:Negative
376 RETENTIONTIME:90.22
377 RETENTIONINDEX:
378 SPECTRUMTYPE:Centroid
379 Num Peaks:3
380 834.349975585938 606824
381 516.154113769531 135057
382 448.116226196289 45744
383
384 NAME:C30
385 IONMODE:Negative
386 RETENTIONTIME:78.53
387 RETENTIONINDEX:
388 SPECTRUMTYPE:Centroid
389 Num Peaks:3
390 485.896362304688 20365
391 442.819763183594 13059
392 564.195129394531 12651
393
394 NAME:C31
395 IONMODE:Negative
396 RETENTIONTIME:79.66
397 RETENTIONINDEX:
398 SPECTRUMTYPE:Centroid
399 Num Peaks:3
400 209.655685424805 13679
401 564.2421875 5038
402 402.435363769531 3435
403
404 NAME:C32
405 IONMODE:Negative
406 RETENTIONTIME:63.63
407 RETENTIONINDEX:
408 SPECTRUMTYPE:Centroid
409 Num Peaks:3
410 686.199340820312 50825
411 989.671630859375 21036
412 674.156646728516 11456
413
414 NAME:C33
415 IONMODE:Negative
416 RETENTIONTIME:71.4
417 RETENTIONINDEX:
418 SPECTRUMTYPE:Centroid
419 Num Peaks:3
420 594.22265625 33704
421 457.247741699219 27928
422 587.15966796875 3943
423
424 NAME:C34
425 IONMODE:Negative
426 RETENTIONTIME:77.39
427 RETENTIONINDEX:
428 SPECTRUMTYPE:Centroid
429 Num Peaks:2
430 420.330932617188 73324
431 918.001159667969 8291
432
433 NAME:C35
434 IONMODE:Negative
435 RETENTIONTIME:74.73
436 RETENTIONINDEX:
437 SPECTRUMTYPE:Centroid
438 Num Peaks:2
439 625.235534667969 5676
440 430.086853027344 3396
441
442 NAME:C36
443 IONMODE:Negative
444 RETENTIONTIME:65.19
445 RETENTIONINDEX:
446 SPECTRUMTYPE:Centroid
447 Num Peaks:2
448 610.182739257812 25206
449 624.235229492188 23719
450
451 NAME:C37
452 IONMODE:Negative
453 RETENTIONTIME:67.85
454 RETENTIONINDEX:
455 SPECTRUMTYPE:Centroid
456 Num Peaks:2
457 522.2021484375 25695
458 758.219665527344 10937
459
460 NAME:C38
461 IONMODE:Negative
462 RETENTIONTIME:70.12
463 RETENTIONINDEX:
464 SPECTRUMTYPE:Centroid
465 Num Peaks:2
466 419.314514160156 115416
467 550.216186523438 15160
468