Mercurial > repos > recetox > ramclustr

view test-data/test4_spectra_csv_2.msp @ 0:36104baf75da draft

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
author recetox
date Tue, 22 Mar 2022 16:09:16 +0000
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NAME:C01
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:88.6
Num Peaks:14
477.197784423828 18001838
536.1640625 804471
531.120971679688 693764
528.099395751953 489327
610.183410644531 288468
538.161437988281 198517
612.181274414062 105204
500.104736328125 99498
429.088195800781 94304
520.137969970703 70949
539.161560058594 55029
408.10986328125 54777
698.25390625 35262
504.106689453125 33017

NAME:C02
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:91.9
Num Peaks:13
445.118927001953 1316181
521.134979248047 404791
446.119018554688 358676
623.21337890625 312967
239.105407714844 171842
685.273254394531 115852
699.272094726562 114712
522.197998046875 92722
503.178649902344 62452
413.361190795898 61792
668.175964355469 55513
614.219604492188 29983
403.584045410156 19485

NAME:C03
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:85.48
Num Peaks:11
551.216796875 45171
425.929626464844 42426
550.216369628906 30942
492.120056152344 30281
540.15869140625 28244
614.177856445312 20117
772.270812988281 19172
552.213073730469 18758
505.085510253906 18347
662.440002441406 13176
832.23828125 9696

NAME:C04
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:89.59
Num Peaks:10
760.359802246094 373922
491.182922363281 283047
761.362854003906 165128
616.898010253906 162997
740.749694824219 70004
420.318115234375 69759
439.828140258789 64799
700.2734375 40831
587.022033691406 36848
449.113311767578 33160

NAME:C05
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:90.71
Num Peaks:10
537.164489746094 393358
447.174102783203 283147
431.084686279297 88381
486.089019775391 65106
675.038391113281 50436
832.335144042969 48360
594.09521484375 45866
434.881164550781 36371
512.104309082031 32526
293.024536132812 24937

NAME:C06
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:87.25
Num Peaks:9
463.145568847656 162038
593.156372070312 58861
430.887084960938 49274
453.965087890625 36928
430.087738037109 36101
625.235046386719 34998
436.341064453125 31148
595.154052734375 28289
417.375946044922 17005

NAME:C07
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:81.16
Num Peaks:8
227.950347900391 97459
759.220153808594 36500
612.164733886719 33669
761.218078613281 31370
459.171142578125 26823
467.861480712891 21247
407.919708251953 9997
587.341857910156 7956

NAME:C08
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:76.47
Num Peaks:7
667.174713134766 76576
781.87451171875 38252
416.372436523438 28313
505.085510253906 24583
760.217834472656 21499
587.369018554688 5230
741.193237304688 2118

NAME:C09
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:74.76
Num Peaks:7
675.246398925781 28976
402.194549560547 27974
1092.14379882812 22803
566.138488769531 21976
832.238098144531 14210
417.786468505859 12908
687.198364257812 9851

NAME:C10
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:84.07
Num Peaks:7
120.587036132812 613913
136.655395507812 421655
145.905563354492 277238
156.139678955078 223228
167.501968383789 177538
742.193054199219 42273
432.884124755859 40010

NAME:C11
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:66.18
Num Peaks:7
403.304351806641 24861
429.087951660156 17764
685.202392578125 16309
675.249084472656 10824
698.253234863281 6015
595.154296875 4898
593.15576171875 3648

NAME:C12
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:89.56
Num Peaks:6
478.194549560547 2314271
684.278930664062 197800
511.189483642578 112230
613.180694580078 47315
415.051574707031 43641
989.4306640625 13240

NAME:C13
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:67.75
Num Peaks:6
462.145599365234 14910
700.250854492188 14781
917.771545410156 5270
414.850494384766 4156
503.106567382812 1483
447.116027832031 74

NAME:C14
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:93.71
Num Peaks:5
173.457862854004 86220
210.159042358398 29912
405.289123535156 26029
271.340270996094 19304
453.430603027344 7735

NAME:C15
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:90.22
Num Peaks:5
833.342163085938 238978
519.137573242188 215160
443.162109375 156187
505.162445068359 143553
758.220520019531 97526

NAME:C16
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:82.92
Num Peaks:5
128.228332519531 430253
180.131500244141 193476
248.229713439941 63115
511.470672607422 18502
516.242248535156 14020

NAME:C17
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:55.41
Num Peaks:5
436.340972900391 61681
699.252685546875 23925
1092.04553222656 14864
490.176452636719 14317
407.878967285156 9625

NAME:C18
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:58.73
Num Peaks:5
420.317749023438 34434
587.398254394531 15861
675.74951171875 11400
833.238525390625 10189
917.472229003906 7875

NAME:C19
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:62.38
Num Peaks:5
833.238525390625 48408
516.263549804688 22053
540.158386230469 20249
772.271392822266 15168
551.216766357422 1115

NAME:C20
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:87.24
Num Peaks:4
464.142517089844 150272
626.232360839844 33874
759.220581054688 9214
566.138305664062 5506

NAME:C21
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:90.44
Num Peaks:4
462.145843505859 529069
433.177734375 509139
759.291687011719 131728
661.706604003906 40178

NAME:C22
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:56.75
Num Peaks:4
625.236511230469 26556
663.369201660156 19207
687.198425292969 15104
761.218200683594 8084

NAME:C23
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:54.55
Num Peaks:4
465.142272949219 63482
430.08708190918 34413
564.195281982422 23456
417.375671386719 20361

NAME:C24
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:69.19
Num Peaks:4
834.235961914062 43046
684.201171875 32028
490.177062988281 18688
612.180358886719 11909

NAME:C25
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:73.5
Num Peaks:3
476.197448730469 80876
742.190856933594 11128
540.158752441406 6021

NAME:C26
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:93.72
Num Peaks:3
194.399047851562 28933
328.256500244141 16755
297.833831787109 10742

NAME:C27
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:88.75
Num Peaks:3
530.115020751953 1384864
499.1416015625 316608
532.111907958984 226354

NAME:C28
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:91.72
Num Peaks:3
611.183166503906 203950
687.272521972656 46205
444.403594970703 37684

NAME:C29
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:90.22
Num Peaks:3
834.349975585938 606824
516.154113769531 135057
448.116226196289 45744

NAME:C30
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:78.53
Num Peaks:3
485.896362304688 20365
442.819763183594 13059
564.195129394531 12651

NAME:C31
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:79.66
Num Peaks:3
209.655685424805 13679
564.2421875 5038
402.435363769531 3435

NAME:C32
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:63.63
Num Peaks:3
686.199340820312 50825
989.671630859375 21036
674.156646728516 11456

NAME:C33
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:71.4
Num Peaks:3
594.22265625 33704
457.247741699219 27928
587.15966796875 3943

NAME:C34
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:77.39
Num Peaks:2
420.330932617188 73324
918.001159667969 8291

NAME:C35
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:74.73
Num Peaks:2
625.235534667969 5676
430.086853027344 3396

NAME:C36
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:65.19
Num Peaks:2
610.182739257812 25206
624.235229492188 23719

NAME:C37
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:67.85
Num Peaks:2
522.2021484375 25695
758.219665527344 10937

NAME:C38
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:70.12
Num Peaks:2
419.314514160156 115416
550.216186523438 15160