Mercurial > repos > recetox > ramclustr

view test-data/test3_spectra_csv_1.msp @ 8:c043e1fd79d1 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4b8a43b863ff8a0ff1d5a08e516068853adf358d
author recetox
date Tue, 16 Apr 2024 11:30:05 +0000
parents 36104baf75da
children
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NAME:C01
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:90.26
Num Peaks:24
478.194549560547 2314271
834.349975585938 606824
537.164489746094 393358
447.174102783203 283147
833.342163085938 238978
519.137573242188 215160
684.278930664062 197800
443.162109375 156187
505.162445068359 143553
516.154113769531 135057
511.189483642578 112230
758.220520019531 97526
431.084686279297 88381
486.089019775391 65106
675.038391113281 50436
832.335144042969 48360
613.180694580078 47315
594.09521484375 45866
448.116226196289 45744
415.051574707031 43641
434.881164550781 36371
512.104309082031 32526
293.024536132812 24937
989.4306640625 13240

NAME:C02
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:88.55
Num Peaks:19
477.197784423828 18001838
530.115020751953 1384864
536.1640625 804471
531.120971679688 693764
528.099395751953 489327
499.1416015625 316608
610.183410644531 288468
532.111907958984 226354
538.161437988281 198517
612.181274414062 105204
500.104736328125 99498
429.088195800781 94304
520.137969970703 70949
539.161560058594 55029
408.10986328125 54777
430.087738037109 36101
698.25390625 35262
625.235046386719 34998
504.106689453125 33017

NAME:C03
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:75.69
Num Peaks:16
476.197448730469 80876
667.174713134766 76576
420.330932617188 73324
781.87451171875 38252
675.246398925781 28976
416.372436523438 28313
505.085510253906 24583
1092.14379882812 22803
566.138488769531 21976
760.217834472656 21499
832.238098144531 14210
742.190856933594 11128
918.001159667969 8291
540.158752441406 6021
587.369018554688 5230
741.193237304688 2118

NAME:C04
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:C05
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:55.56
Num Peaks:13
465.142272949219 63482
436.340972900391 61681
430.08708190918 34413
625.236511230469 26556
699.252685546875 23925
564.195281982422 23456
417.375671386719 20361
663.369201660156 19207
687.198425292969 15104
1092.04553222656 14864
490.176452636719 14317
407.878967285156 9625
761.218200683594 8084

NAME:C06
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:C07
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:80.44
Num Peaks:11
227.950347900391 97459
759.220153808594 36500
612.164733886719 33669
761.218078613281 31370
459.171142578125 26823
467.861480712891 21247
485.896362304688 20365
442.819763183594 13059
564.195129394531 12651
407.919708251953 9997
587.341857910156 7956

NAME:C08
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:67.21
Num Peaks:10
403.304351806641 24861
429.087951660156 17764
685.202392578125 16309
462.145599365234 14910
700.250854492188 14781
698.253234863281 6015
917.771545410156 5270
414.850494384766 4156
503.106567382812 1483
447.116027832031 74

NAME:C09
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:90.24
Num Peaks:9
760.359802246094 373922
491.182922363281 283047
611.183166503906 203950
761.362854003906 165128
740.749694824219 70004
420.318115234375 69759
439.828140258789 64799
687.272521972656 46205
444.403594970703 37684

NAME:C10
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:93.71
Num Peaks:8
173.457862854004 86220
210.159042358398 29912
194.399047851562 28933
405.289123535156 26029
271.340270996094 19304
328.256500244141 16755
297.833831787109 10742
453.430603027344 7735

NAME:C11
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:62.85
Num Peaks:8
686.199340820312 50825
833.238525390625 48408
516.263549804688 22053
989.671630859375 21036
540.158386230469 20249
772.271392822266 15168
674.156646728516 11456
551.216766357422 1115

NAME:C12
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:67.78
Num Peaks:8
594.22265625 33704
457.247741699219 27928
610.182739257812 25206
624.235229492188 23719
675.249084472656 10824
595.154296875 4898
587.15966796875 3943
593.15576171875 3648

NAME:C13
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:69.09
Num Peaks:8
419.314514160156 115416
834.235961914062 43046
684.201171875 32028
522.2021484375 25695
490.177062988281 18688
550.216186523438 15160
612.180358886719 11909
758.219665527344 10937

NAME:C14
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:87.06
Num Peaks:7
463.145568847656 162038
593.156372070312 58861
430.887084960938 49274
453.965087890625 36928
436.341064453125 31148
595.154052734375 28289
417.375946044922 17005

NAME:C15
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:C16
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:59.02
Num Peaks:6
420.317749023438 34434
587.398254394531 15861
675.74951171875 11400
833.238525390625 10189
505.085693359375 8316
917.472229003906 7875

NAME:C17
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:C18
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:74.47
Num Peaks:5
402.194549560547 27974
417.786468505859 12908
687.198364257812 9851
625.235534667969 5676
430.086853027344 3396

NAME:C19
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:87.24
Num Peaks:4
464.142517089844 150272
626.232360839844 33874
759.220581054688 9214
566.138305664062 5506

NAME:C20
IONMODE:Negative
SPECTRUMTYPE:Centroid
RETENTIONTIME:89.73
Num Peaks:4
616.898010253906 162997
700.2734375 40831
587.022033691406 36848
449.113311767578 33160

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:79.66
Num Peaks:3
209.655685424805 13679
564.2421875 5038
402.435363769531 3435