Mercurial > repos > recetox > ramclustr_define_experiment

comparison test-data/test3_spectra_csv_1.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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comparison
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-1:000000000000 0:42c2a25ff197
1 NAME:C01
2 IONMODE:Negative
3 SPECTRUMTYPE:Centroid
4 RETENTIONTIME:90.26
5 Num Peaks:24
6 478.194549560547 2314271
7 834.349975585938 606824
8 537.164489746094 393358
9 447.174102783203 283147
10 833.342163085938 238978
11 519.137573242188 215160
12 684.278930664062 197800
13 443.162109375 156187
14 505.162445068359 143553
15 516.154113769531 135057
16 511.189483642578 112230
17 758.220520019531 97526
18 431.084686279297 88381
19 486.089019775391 65106
20 675.038391113281 50436
21 832.335144042969 48360
22 613.180694580078 47315
23 594.09521484375 45866
24 448.116226196289 45744
25 415.051574707031 43641
26 434.881164550781 36371
27 512.104309082031 32526
28 293.024536132812 24937
29 989.4306640625 13240
30
31 NAME:C02
32 IONMODE:Negative
33 SPECTRUMTYPE:Centroid
34 RETENTIONTIME:88.55
35 Num Peaks:19
36 477.197784423828 18001838
37 530.115020751953 1384864
38 536.1640625 804471
39 531.120971679688 693764
40 528.099395751953 489327
41 499.1416015625 316608
42 610.183410644531 288468
43 532.111907958984 226354
44 538.161437988281 198517
45 612.181274414062 105204
46 500.104736328125 99498
47 429.088195800781 94304
48 520.137969970703 70949
49 539.161560058594 55029
50 408.10986328125 54777
51 430.087738037109 36101
52 698.25390625 35262
53 625.235046386719 34998
54 504.106689453125 33017
55
56 NAME:C03
57 IONMODE:Negative
58 SPECTRUMTYPE:Centroid
59 RETENTIONTIME:75.69
60 Num Peaks:16
61 476.197448730469 80876
62 667.174713134766 76576
63 420.330932617188 73324
64 781.87451171875 38252
65 675.246398925781 28976
66 416.372436523438 28313
67 505.085510253906 24583
68 1092.14379882812 22803
69 566.138488769531 21976
70 760.217834472656 21499
71 832.238098144531 14210
72 742.190856933594 11128
73 918.001159667969 8291
74 540.158752441406 6021
75 587.369018554688 5230
76 741.193237304688 2118
77
78 NAME:C04
79 IONMODE:Negative
80 SPECTRUMTYPE:Centroid
81 RETENTIONTIME:91.9
82 Num Peaks:13
83 445.118927001953 1316181
84 521.134979248047 404791
85 446.119018554688 358676
86 623.21337890625 312967
87 239.105407714844 171842
88 685.273254394531 115852
89 699.272094726562 114712
90 522.197998046875 92722
91 503.178649902344 62452
92 413.361190795898 61792
93 668.175964355469 55513
94 614.219604492188 29983
95 403.584045410156 19485
96
97 NAME:C05
98 IONMODE:Negative
99 SPECTRUMTYPE:Centroid
100 RETENTIONTIME:55.56
101 Num Peaks:13
102 465.142272949219 63482
103 436.340972900391 61681
104 430.08708190918 34413
105 625.236511230469 26556
106 699.252685546875 23925
107 564.195281982422 23456
108 417.375671386719 20361
109 663.369201660156 19207
110 687.198425292969 15104
111 1092.04553222656 14864
112 490.176452636719 14317
113 407.878967285156 9625
114 761.218200683594 8084
115
116 NAME:C06
117 IONMODE:Negative
118 SPECTRUMTYPE:Centroid
119 RETENTIONTIME:85.48
120 Num Peaks:11
121 551.216796875 45171
122 425.929626464844 42426
123 550.216369628906 30942
124 492.120056152344 30281
125 540.15869140625 28244
126 614.177856445312 20117
127 772.270812988281 19172
128 552.213073730469 18758
129 505.085510253906 18347
130 662.440002441406 13176
131 832.23828125 9696
132
133 NAME:C07
134 IONMODE:Negative
135 SPECTRUMTYPE:Centroid
136 RETENTIONTIME:80.44
137 Num Peaks:11
138 227.950347900391 97459
139 759.220153808594 36500
140 612.164733886719 33669
141 761.218078613281 31370
142 459.171142578125 26823
143 467.861480712891 21247
144 485.896362304688 20365
145 442.819763183594 13059
146 564.195129394531 12651
147 407.919708251953 9997
148 587.341857910156 7956
149
150 NAME:C08
151 IONMODE:Negative
152 SPECTRUMTYPE:Centroid
153 RETENTIONTIME:67.21
154 Num Peaks:10
155 403.304351806641 24861
156 429.087951660156 17764
157 685.202392578125 16309
158 462.145599365234 14910
159 700.250854492188 14781
160 698.253234863281 6015
161 917.771545410156 5270
162 414.850494384766 4156
163 503.106567382812 1483
164 447.116027832031 74
165
166 NAME:C09
167 IONMODE:Negative
168 SPECTRUMTYPE:Centroid
169 RETENTIONTIME:90.24
170 Num Peaks:9
171 760.359802246094 373922
172 491.182922363281 283047
173 611.183166503906 203950
174 761.362854003906 165128
175 740.749694824219 70004
176 420.318115234375 69759
177 439.828140258789 64799
178 687.272521972656 46205
179 444.403594970703 37684
180
181 NAME:C10
182 IONMODE:Negative
183 SPECTRUMTYPE:Centroid
184 RETENTIONTIME:93.71
185 Num Peaks:8
186 173.457862854004 86220
187 210.159042358398 29912
188 194.399047851562 28933
189 405.289123535156 26029
190 271.340270996094 19304
191 328.256500244141 16755
192 297.833831787109 10742
193 453.430603027344 7735
194
195 NAME:C11
196 IONMODE:Negative
197 SPECTRUMTYPE:Centroid
198 RETENTIONTIME:62.85
199 Num Peaks:8
200 686.199340820312 50825
201 833.238525390625 48408
202 516.263549804688 22053
203 989.671630859375 21036
204 540.158386230469 20249
205 772.271392822266 15168
206 674.156646728516 11456
207 551.216766357422 1115
208
209 NAME:C12
210 IONMODE:Negative
211 SPECTRUMTYPE:Centroid
212 RETENTIONTIME:67.78
213 Num Peaks:8
214 594.22265625 33704
215 457.247741699219 27928
216 610.182739257812 25206
217 624.235229492188 23719
218 675.249084472656 10824
219 595.154296875 4898
220 587.15966796875 3943
221 593.15576171875 3648
222
223 NAME:C13
224 IONMODE:Negative
225 SPECTRUMTYPE:Centroid
226 RETENTIONTIME:69.09
227 Num Peaks:8
228 419.314514160156 115416
229 834.235961914062 43046
230 684.201171875 32028
231 522.2021484375 25695
232 490.177062988281 18688
233 550.216186523438 15160
234 612.180358886719 11909
235 758.219665527344 10937
236
237 NAME:C14
238 IONMODE:Negative
239 SPECTRUMTYPE:Centroid
240 RETENTIONTIME:87.06
241 Num Peaks:7
242 463.145568847656 162038
243 593.156372070312 58861
244 430.887084960938 49274
245 453.965087890625 36928
246 436.341064453125 31148
247 595.154052734375 28289
248 417.375946044922 17005
249
250 NAME:C15
251 IONMODE:Negative
252 SPECTRUMTYPE:Centroid
253 RETENTIONTIME:84.07
254 Num Peaks:7
255 120.587036132812 613913
256 136.655395507812 421655
257 145.905563354492 277238
258 156.139678955078 223228
259 167.501968383789 177538
260 742.193054199219 42273
261 432.884124755859 40010
262
263 NAME:C16
264 IONMODE:Negative
265 SPECTRUMTYPE:Centroid
266 RETENTIONTIME:59.02
267 Num Peaks:6
268 420.317749023438 34434
269 587.398254394531 15861
270 675.74951171875 11400
271 833.238525390625 10189
272 505.085693359375 8316
273 917.472229003906 7875
274
275 NAME:C17
276 IONMODE:Negative
277 SPECTRUMTYPE:Centroid
278 RETENTIONTIME:82.92
279 Num Peaks:5
280 128.228332519531 430253
281 180.131500244141 193476
282 248.229713439941 63115
283 511.470672607422 18502
284 516.242248535156 14020
285
286 NAME:C18
287 IONMODE:Negative
288 SPECTRUMTYPE:Centroid
289 RETENTIONTIME:74.47
290 Num Peaks:5
291 402.194549560547 27974
292 417.786468505859 12908
293 687.198364257812 9851
294 625.235534667969 5676
295 430.086853027344 3396
296
297 NAME:C19
298 IONMODE:Negative
299 SPECTRUMTYPE:Centroid
300 RETENTIONTIME:87.24
301 Num Peaks:4
302 464.142517089844 150272
303 626.232360839844 33874
304 759.220581054688 9214
305 566.138305664062 5506
306
307 NAME:C20
308 IONMODE:Negative
309 SPECTRUMTYPE:Centroid
310 RETENTIONTIME:89.73
311 Num Peaks:4
312 616.898010253906 162997
313 700.2734375 40831
314 587.022033691406 36848
315 449.113311767578 33160
316
317 NAME:C21
318 IONMODE:Negative
319 SPECTRUMTYPE:Centroid
320 RETENTIONTIME:90.44
321 Num Peaks:4
322 462.145843505859 529069
323 433.177734375 509139
324 759.291687011719 131728
325 661.706604003906 40178
326
327 NAME:C22
328 IONMODE:Negative
329 SPECTRUMTYPE:Centroid
330 RETENTIONTIME:79.66
331 Num Peaks:3
332 209.655685424805 13679
333 564.2421875 5038
334 402.435363769531 3435
335