Mercurial > repos > recetox > matchms_split
comparison test-data/similarity/spec2vec/inp_filtered_spectra.msp @ 4:0cf68b536cd1 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author | recetox |
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date | Tue, 27 Jun 2023 14:25:30 +0000 |
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3:9dfcee100f48 | 4:0cf68b536cd1 |
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497 407.175441272852 0.15475381331317115 | |
498 428.20358106623 0.2867725642677571 | |
499 429.204289307621 0.1373688856604778 | |
500 430.199491300068 0.12038825711655168 | |
501 477.244130747149 0.18174147156826556 | |
502 478.247323567868 0.13698172374059805 | |
503 479.242460163612 0.22163003530689754 | |
504 | |
505 IONMODE: negative | |
506 SPECTRUMTYPE: Centroid | |
507 COMPOUND_NAME: C031 | |
508 RETENTION_TIME: 343.13 | |
509 RETENTION_INDEX: 2209.611111 | |
510 CHARGE: -1 | |
511 NUM PEAKS: 3 | |
512 202.104399178954 1.0 | |
513 203.108034494641 0.12417747403132066 | |
514 291.150224848427 0.16862913775794397 | |
515 | |
516 IONMODE: negative | |
517 SPECTRUMTYPE: Centroid | |
518 COMPOUND_NAME: C023 | |
519 RETENTION_TIME: 350.31 | |
520 RETENTION_INDEX: 2249.5 | |
521 CHARGE: -1 | |
522 NUM PEAKS: 18 | |
523 181.079090288901 0.17549717872174325 | |
524 195.094738008829 0.15631496794636113 | |
525 197.110298763064 0.3003771701274095 | |
526 209.074856013102 0.2763431171506223 | |
527 222.081884374246 0.19013940797043805 | |
528 222.105547760039 0.3095384498344639 | |
529 225.105381556765 0.398504654585965 | |
530 250.100377911659 0.16210221960223087 | |
531 284.089633213583 0.2091940170851984 | |
532 294.104467454403 0.15460461159976388 | |
533 296.089123702051 0.14481619547996752 | |
534 311.160339268322 1.0 | |
535 312.162791273021 0.13094253712755102 | |
536 336.155480659395 0.2200189140011492 | |
537 337.163122984553 0.14798643689442573 | |
538 340.149205503343 0.16668873136647 | |
539 356.129478542785 0.4127151689700663 | |
540 371.129225115983 0.16452837685092797 | |
541 | |
542 IONMODE: negative | |
543 SPECTRUMTYPE: Centroid | |
544 COMPOUND_NAME: C017 | |
545 RETENTION_TIME: 363.28 | |
546 RETENTION_INDEX: 2321.555556 | |
547 CHARGE: -1 | |
548 NUM PEAKS: 29 | |
549 96.0444072131039 0.2877354063243252 | |
550 112.039308708706 0.1734269031238527 | |
551 152.034126557822 0.552505997094833 | |
552 160.039220578349 0.840860491324405 | |
553 166.050528490317 0.17159078647022205 | |
554 168.059981182251 0.11851536386419143 | |
555 178.04953633373 0.21045898446853 | |
556 186.094306390545 0.6467117403866107 | |
557 187.097681648484 0.15732913627148945 | |
558 199.065318185637 0.2102728749980047 | |
559 200.04959610159 0.16812297476335658 | |
560 207.047215024998 0.29689739652337704 | |
561 209.062482948667 0.11800321164620813 | |
562 228.104835108508 0.33142888885341676 | |
563 234.058024007269 0.10604429262374894 | |
564 235.041774349505 0.25313018021613165 | |
565 242.114336943818 0.5293364023815985 | |
566 251.073039314037 0.10392736443883985 | |
567 252.068681412175 0.11503130876179227 | |
568 262.106485915524 0.18586633039092054 | |
569 270.073861516055 0.13097315434099 | |
570 283.082109287145 0.3172965473207017 | |
571 286.104988585487 1.0 | |
572 287.107464137544 0.25690000159624565 | |
573 333.122988617868 0.1068244097881782 | |
574 339.155423098214 0.5298235765479592 | |
575 374.14466736748 0.12056203170143821 | |
576 397.131397320935 0.13408606317940205 | |
577 462.216349668248 0.17704345938352994 | |
578 | |
579 IONMODE: negative | |
580 SPECTRUMTYPE: Centroid | |
581 COMPOUND_NAME: C035 | |
582 RETENTION_TIME: 419.04 | |
583 RETENTION_INDEX: 2687.619048 | |
584 CHARGE: -1 | |
585 NUM PEAKS: 2 | |
586 204.099626323395 1.0 | |
587 361.168017007879 0.1653680228342615 | |
588 | |
589 IONMODE: negative | |
590 SPECTRUMTYPE: Centroid | |
591 COMPOUND_NAME: C047 | |
592 RETENTION_TIME: 422.18 | |
593 RETENTION_INDEX: 2713.859649 | |
594 CHARGE: -1 | |
595 NUM PEAKS: 8 | |
596 84.0808191171686 1.0 | |
597 98.0964571576452 0.15522891416380166 | |
598 112.112091323483 0.1557127307689713 | |
599 155.107952200175 0.29672010420748607 | |
600 183.13107483676 0.16086445946425787 | |
601 229.155358701312 0.2159839475719858 | |
602 257.186632571696 0.1598654545259845 | |
603 374.181671825121 0.13141815925120268 | |
604 | |
605 IONMODE: negative | |
606 SPECTRUMTYPE: Centroid | |
607 COMPOUND_NAME: C024 | |
608 RETENTION_TIME: 424.04 | |
609 RETENTION_INDEX: 2730.175439 | |
610 CHARGE: -1 | |
611 NUM PEAKS: 2 | |
612 174.112715553449 1.0 | |
613 175.112210626881 0.13556823348070432 | |
614 | |
615 IONMODE: negative | |
616 SPECTRUMTYPE: Centroid | |
617 COMPOUND_NAME: C022 | |
618 RETENTION_TIME: 424.58 | |
619 RETENTION_INDEX: 2734.912281 | |
620 CHARGE: -1 | |
621 NUM PEAKS: 6 | |
622 116.089026787899 0.6579882206689833 | |
623 142.104767574255 0.2127980419297305 | |
624 144.120327874097 1.0 | |
625 156.120247878266 0.17502097373265016 | |
626 160.097244503421 0.24365566942283307 | |
627 172.0972937679 0.2877341841896539 | |
628 | |
629 IONMODE: negative | |
630 SPECTRUMTYPE: Centroid | |
631 COMPOUND_NAME: C030 | |
632 RETENTION_TIME: 429.44 | |
633 RETENTION_INDEX: 2777.54386 | |
634 CHARGE: -1 | |
635 NUM PEAKS: 17 | |
636 81.0335514238126 0.25416242551513457 | |
637 255.086554559247 0.1988734821111707 | |
638 315.102721812664 0.8581505299547239 | |
639 316.102389737487 0.16809913996556927 | |
640 317.081716363089 0.14703495152281612 | |
641 317.141985119681 0.12734660486932362 | |
642 342.149036618437 0.19276549761494 | |
643 343.15728471608 0.2216214975427697 | |
644 345.13655980155 0.15961125593589198 | |
645 371.129441802782 0.18617321145727878 | |
646 445.147122221048 0.4614079101700023 | |
647 446.149390657122 0.19409363361680051 | |
648 447.142657769277 0.15380009470822023 | |
649 461.178812403343 1.0 | |
650 462.180517288488 0.3541879106501183 | |
651 463.176454840769 0.14841948967957155 | |
652 533.219885049753 0.11324535896846633 | |
653 | |
654 IONMODE: negative | |
655 SPECTRUMTYPE: Centroid | |
656 COMPOUND_NAME: C038 | |
657 RETENTION_TIME: 442.98 | |
658 RETENTION_INDEX: 2907.222222 | |
659 CHARGE: -1 | |
660 NUM PEAKS: 29 | |
661 99.0804884227928 0.14167705576294404 | |
662 106.065225480003 0.3942188745958433 | |
663 117.07012981231 1.0 | |
664 118.065215169466 0.3903128989971802 | |
665 128.062047037701 0.3077384510615469 | |
666 143.088680889014 0.9839978186770905 | |
667 148.075647089784 0.3303151431747677 | |
668 167.088723643923 0.3308140853792273 | |
669 169.104319112695 0.4828094890202394 | |
670 185.095395837561 0.15837351569452537 | |
671 185.132380916644 0.1488431530119674 | |
672 193.104078598795 0.19615501999730434 | |
673 211.111807798743 0.397400737745717 | |
674 211.148156111988 0.2988700986353674 | |
675 212.110165228441 0.3003297436082436 | |
676 226.089535059062 0.6721620836237227 | |
677 233.102515965042 0.3514564469091544 | |
678 255.122979031483 0.3499792291847549 | |
679 273.167378839384 0.14019899702524743 | |
680 351.217488143476 0.1259340393271097 | |
681 392.214532169021 0.10583691999683956 | |
682 393.227141019897 0.26119447348030556 | |
683 481.262106443751 0.2843429661078281 | |
684 482.264034187953 0.10313744436863029 | |
685 484.280021734427 0.13331118664984346 | |
686 552.348366341111 0.1011296800453439 | |
687 566.351974463013 0.1216055652063061 | |
688 567.27727231121 0.2152010497616502 | |
689 568.279454709462 0.15138248200286875 | |
690 | |
691 IONMODE: negative | |
692 SPECTRUMTYPE: Centroid | |
693 COMPOUND_NAME: C026 | |
694 RETENTION_TIME: 466.68 | |
695 RETENTION_INDEX: 3130.526316 | |
696 CHARGE: -1 | |
697 NUM PEAKS: 27 | |
698 136.039304645197 0.6668951318611679 | |
699 159.047273175015 0.2611781083751692 | |
700 167.033840626288 0.18826372210077758 | |
701 187.078483525238 0.14661625332592093 | |
702 192.066380296325 0.24281655135005686 | |
703 196.060509740673 0.35581828024727 | |
704 208.060638207996 0.15726260800613487 | |
705 227.073605801185 0.22659390680359184 | |
706 234.074893224332 0.4359968138843854 | |
707 259.141764658932 0.6679120472749335 | |
708 270.115652387086 0.5024783934851609 | |
709 298.110609077946 0.9713279853030223 | |
710 299.113567689431 0.257794637845211 | |
711 300.144316983652 1.0 | |
712 310.11043214709 0.12137368421732941 | |
713 324.12633578117 0.4678889040474385 | |
714 358.149702869035 0.3831377762924749 | |
715 376.161028159043 0.21014673358520028 | |
716 414.176139400716 0.266583512033832 | |
717 415.178595464901 0.18438072448231496 | |
718 478.210856498545 0.5425429395294904 | |
719 504.22591790075 0.42118144678132874 | |
720 505.229611771036 0.2818708799444046 | |
721 506.224401680961 0.12155714379552926 | |
722 552.266802257116 0.18241663473383055 | |
723 594.27700383899 0.1453735460277608 | |
724 595.281245956406 0.15980477903241216 | |
725 | |
726 IONMODE: negative | |
727 SPECTRUMTYPE: Centroid | |
728 COMPOUND_NAME: C005 | |
729 RETENTION_TIME: 470.86 | |
730 RETENTION_INDEX: 3167.192982 | |
731 CHARGE: -1 | |
732 NUM PEAKS: 28 | |
733 77.0385664511503 0.10373451506846496 | |
734 91.0542569755102 0.5165039983435139 | |
735 120.093363991862 0.10968442910380573 | |
736 129.072703863173 1.0 | |
737 149.13252530075 0.14112886513701356 | |
738 157.10102000482 0.12379516318226066 | |
739 159.116757656893 0.31071241016327067 | |
740 160.124577046282 0.15604851328987246 | |
741 161.132408952607 0.18549688768084258 | |
742 163.147965907767 0.18116049571424378 | |
743 171.116827012348 0.11035186546615654 | |
744 173.132450599756 0.15412660452360122 | |
745 199.148125910147 0.10593325881919821 | |
746 203.179597701892 0.15663525298604428 | |
747 213.163606081894 0.167960987446815 | |
748 217.19503711512 0.1368235229106653 | |
749 219.210613084576 0.10786394908582858 | |
750 233.225592367444 0.1256827503131751 | |
751 247.241903470725 0.20616325369199948 | |
752 255.210974513013 0.3175213629802995 | |
753 328.312060049446 0.18932521058258608 | |
754 329.320206601031 0.6263015164798371 | |
755 330.323340895114 0.20207975925915925 | |
756 354.32383876836 0.12775509972781643 | |
757 368.34317293615 0.5614660966440764 | |
758 369.347017588821 0.1950344074848042 | |
759 443.370317749092 0.11166226248014645 | |
760 458.394395914106 0.19979742191478692 | |
761 | |
762 IONMODE: negative | |
763 SPECTRUMTYPE: Centroid | |
764 COMPOUND_NAME: C034 | |
765 RETENTION_TIME: 472.04 | |
766 RETENTION_INDEX: 3177.54386 | |
767 CHARGE: -1 | |
768 NUM PEAKS: 26 | |
769 79.054276509157 0.5795993111435284 | |
770 79.9256271001622 0.41763065875110794 | |
771 81.0699028490817 0.7564582076337064 | |
772 81.9236143390691 0.40590735252288457 | |
773 83.0855197742773 0.20820618213765132 | |
774 93.0699125441727 0.6385176421137845 | |
775 95.0855228641286 0.9924853233750849 | |
776 97.1012304653706 0.16913488352905443 | |
777 105.069966409147 0.9485130572260605 | |
778 106.077731236607 0.10131525696957949 | |
779 109.101180470828 0.5590165145064263 | |
780 111.116884954921 0.150258970789803 | |
781 115.054173067603 0.21371335928573482 | |
782 117.069989480068 0.4942899883940035 | |
783 118.077691617587 0.10448844951956063 | |
784 119.085572568403 0.8621783003128939 | |
785 123.11679448774 0.30270844794738233 | |
786 128.061976196738 0.13311338550250384 | |
787 131.085646471898 0.5608894003827566 | |
788 133.1012370695 0.6001958933722773 | |
789 135.116884989063 0.5024686154449652 | |
790 143.085500237204 0.45043599779232774 | |
791 145.101085467268 1.0 | |
792 147.116848701127 0.5185789936304243 | |
793 154.078965344867 0.12597517395456323 | |
794 158.107366995179 0.12337803287471541 | |
795 | |
796 IONMODE: negative | |
797 SPECTRUMTYPE: Centroid | |
798 COMPOUND_NAME: C046 | |
799 RETENTION_TIME: 473.25 | |
800 RETENTION_INDEX: 3188.157895 | |
801 CHARGE: -1 | |
802 NUM PEAKS: 15 | |
803 169.091814824045 0.18658628295598553 | |
804 181.067404235639 0.12949118524666617 | |
805 224.0738886392 0.12987858489443269 | |
806 243.122997622351 1.0 | |
807 250.089657359438 0.13759362622546123 | |
808 254.084524085365 0.23169259846429924 | |
809 270.134154286255 0.1298761014080423 | |
810 292.1001454618 0.11521944909536161 | |
811 356.134491294237 0.27836782318468534 | |
812 382.15043389183 0.2874941026284154 | |
813 402.194149068429 0.13420032368186718 | |
814 472.200233326038 0.14973598480193553 | |
815 473.201914910151 0.10261774245320579 | |
816 562.252270006814 0.23853614201995008 | |
817 563.252100037042 0.10533483405368169 | |
818 | |
819 IONMODE: negative | |
820 SPECTRUMTYPE: Centroid | |
821 COMPOUND_NAME: C036 | |
822 RETENTION_TIME: 475.39 | |
823 RETENTION_INDEX: 3206.269841 | |
824 CHARGE: -1 | |
825 NUM PEAKS: 12 | |
826 251.037265753883 0.1923204019726969 | |
827 271.118092199178 0.35173896289685075 | |
828 326.965485885604 0.18168291977417092 | |
829 341.017166438337 1.0 | |
830 387.002440614842 0.2276106002610612 | |
831 387.071811234133 0.2640829284223268 | |
832 401.053626852815 0.7996067705352342 | |
833 417.103726002997 0.1614350129496337 | |
834 461.090278099879 0.3610737275549016 | |
835 491.122509223354 0.15588061015990426 | |
836 535.109167132583 0.16954073304788334 | |
837 623.183374016273 0.2188519154496254 | |
838 | |
839 IONMODE: negative | |
840 SPECTRUMTYPE: Centroid | |
841 COMPOUND_NAME: C027 | |
842 RETENTION_TIME: 553.98 | |
843 RETENTION_INDEX: 3689.428571 | |
844 CHARGE: -1 | |
845 NUM PEAKS: 14 | |
846 82.0732795848055 0.14597213590780433 | |
847 84.0570203051836 0.36293183328132333 | |
848 96.0889137639502 0.20354431987375599 | |
849 125.132499434281 0.13869063936137221 | |
850 137.132564763949 0.189718689531089 | |
851 165.163722354008 0.10163959039417449 | |
852 239.094687744633 0.3957482944481931 | |
853 279.071777922903 0.22398736863592483 | |
854 283.245428279181 0.17222128048913796 | |
855 295.103228182222 0.13435688324098455 | |
856 311.276719257874 1.0 | |
857 312.280109979739 0.2264820018202016 | |
858 313.282260329117 0.11354079413912678 | |
859 503.107984232703 0.12364858030473949 | |
860 | |
861 IONMODE: negative | |
862 SPECTRUMTYPE: Centroid | |
863 COMPOUND_NAME: C120 | |
864 RETENTION_TIME: 685.09 | |
865 RETENTION_INDEX: 4126.458333 | |
866 CHARGE: -1 | |
867 NUM PEAKS: 10 | |
868 75.0229692071453 0.14841583664975824 | |
869 93.0698779063908 0.10726835566809347 | |
870 103.054293606216 1.0 | |
871 105.03356058112 0.13324114158817163 | |
872 107.049209583129 0.17454941762725165 | |
873 117.070003671357 0.7934234821517164 | |
874 131.085664276014 0.20791297364024858 | |
875 152.061836547775 0.12880393299294726 | |
876 165.069686482543 0.2091745120879006 | |
877 167.085333294048 0.15638815101608744 | |
878 | |
879 IONMODE: negative | |
880 SPECTRUMTYPE: Centroid | |
881 COMPOUND_NAME: C028 | |
882 RETENTION_TIME: 686.64 | |
883 RETENTION_INDEX: 4131.071429 | |
884 CHARGE: -1 | |
885 NUM PEAKS: 2 | |
886 225.042800158645 1.0 | |
887 227.022154115241 0.18450538600151326 | |
888 | |
889 IONMODE: negative | |
890 SPECTRUMTYPE: Centroid | |
891 COMPOUND_NAME: C045 | |
892 RETENTION_TIME: 687.16 | |
893 RETENTION_INDEX: 4132.619048 | |
894 CHARGE: -1 | |
895 NUM PEAKS: 28 | |
896 105.999073433196 0.2567038550772628 | |
897 160.953991092503 0.17738474207544155 | |
898 177.984755523284 0.21393788178611375 | |
899 180.00042964013 0.20030669413080554 | |
900 180.943758608915 0.4261904641405732 | |
901 180.961381219577 0.19044664411406823 | |
902 195.995454001979 0.4349696378594456 | |
903 196.992752093539 0.3065603768824057 | |
904 197.974508055988 0.395078144825856 | |
905 198.95441899853 0.20984023997622794 | |
906 212.970014961884 0.312364140356306 | |
907 213.006147303489 0.3451086913299261 | |
908 214.98560992714 0.5058106319186024 | |
909 220.957069324217 0.1741467403445935 | |
910 222.936453968368 0.1925777417566011 | |
911 229.019119616188 1.0 | |
912 230.00074243328 0.4313373151032761 | |
913 236.98832473252 0.17144823687024496 | |
914 240.946899738586 0.37016492220221137 | |
915 253.982966844011 0.2619026170220304 | |
916 269.977845781938 0.369206087321791 | |
917 270.975426915952 0.26702156040941716 | |
918 270.993770069105 0.5558156567281477 | |
919 297.079403794841 0.3276080388276794 | |
920 298.934550867121 0.27505460413538213 | |
921 328.980928284848 0.30053783536988743 | |
922 330.960641905517 0.36106011190503906 | |
923 372.953096157169 0.24565144306023193 | |
924 | |
925 IONMODE: negative | |
926 SPECTRUMTYPE: Centroid | |
927 COMPOUND_NAME: C018 | |
928 RETENTION_TIME: 687.52 | |
929 RETENTION_INDEX: 4133.690476 | |
930 CHARGE: -1 | |
931 NUM PEAKS: 9 | |
932 209.011554808631 0.6525630494040975 | |
933 209.029113642814 0.10839584784422365 | |
934 210.990970491228 0.15000447517519525 | |
935 226.041539764125 0.3130785916148705 | |
936 227.039590062704 0.17080278851135594 | |
937 265.020169474237 0.2407632085362116 | |
938 281.051364215883 1.0 | |
939 282.049803555434 0.21798058347517868 | |
940 285.009414657485 0.12222513080126347 | |
941 | |
942 IONMODE: negative | |
943 SPECTRUMTYPE: Centroid | |
944 COMPOUND_NAME: C012 | |
945 RETENTION_TIME: 687.83 | |
946 RETENTION_INDEX: 4134.613095 | |
947 CHARGE: -1 | |
948 NUM PEAKS: 27 | |
949 121.046741626167 0.12537265500763864 | |
950 192.997735629267 0.1940732067111916 | |
951 205.016711322548 0.12056941717717026 | |
952 209.098935410027 0.12559326156418593 | |
953 213.05754958053 0.27142481482801556 | |
954 253.016653119059 0.8938154160284864 | |
955 271.027137265637 0.1375157398831428 | |
956 284.047997947258 0.1709644868199992 | |
957 325.985953604199 0.17320279707305308 | |
958 327.03525664153 1.0 | |
959 328.035343658 0.26668492712822667 | |
960 345.046169172075 0.17928530473894783 | |
961 359.09769204202 0.2008606829314974 | |
962 360.028136457829 0.21741111817985187 | |
963 387.002413998209 0.2632563912022333 | |
964 387.071825807939 0.3071277807533759 | |
965 402.055174276849 0.2538777644377674 | |
966 461.090256355859 0.3629780005380489 | |
967 462.091555156095 0.14179921776218857 | |
968 475.072310244956 0.27595658697326014 | |
969 476.143434019655 0.2650001066007337 | |
970 477.140480798609 0.10059042565917092 | |
971 490.12632015072 0.3700192231231476 | |
972 491.122346777972 0.20934752539009766 | |
973 549.162553092955 0.5034364902937184 | |
974 563.144239233773 0.2590935918637112 | |
975 624.183209223215 0.1451500409395642 | |
976 | |
977 IONMODE: negative | |
978 SPECTRUMTYPE: Centroid | |
979 COMPOUND_NAME: C020 | |
980 RETENTION_TIME: 687.99 | |
981 RETENTION_INDEX: 4135.089286 | |
982 CHARGE: -1 | |
983 NUM PEAKS: 24 | |
984 194.053642118165 0.17149988589657134 | |
985 212.061782732582 0.3408023706085241 | |
986 267.034768010352 0.14461973681405008 | |
987 267.068824022318 0.9059077886912253 | |
988 310.970568727813 0.10207376981761378 | |
989 325.055731606087 0.2492913881575955 | |
990 327.965549188207 0.17771113517875153 | |
991 339.03821058645 0.2164141235131004 | |
992 342.996634492902 0.12864401601229136 | |
993 345.115297423962 0.12858631941521836 | |
994 358.067243216398 0.11516054657713713 | |
995 361.025211906011 0.21277786650130676 | |
996 388.003000430725 0.1117630757647746 | |
997 388.073272089579 0.1379380986368877 | |
998 399.005054559559 0.13523814605127854 | |
999 401.984326631505 0.18236859257167579 | |
1000 402.98179623463 0.11632404563967355 | |
1001 416.036473280551 0.23580021278191537 | |
1002 417.033665098569 0.13482894754843827 | |
1003 430.088321970134 0.3515024935084798 | |
1004 431.085366629672 0.22490708219361874 | |
1005 475.14184210128 1.0 | |
1006 565.143723544965 0.11382519851041557 | |
1007 625.181479977537 0.1264407374154073 | |
1008 |