Mercurial > repos > malex > secimtools
diff test-data/TEST0000_compound_identification_output.tsv @ 2:caba07f41453 draft default tip
"planemo upload for repository https://github.com/secimTools/SECIMTools/tree/main/galaxy commit 498abad641099412df56f04ff6e144e4193bbc34-dirty"
| author | malex |
|---|---|
| date | Thu, 10 Jun 2021 15:41:17 +0000 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/TEST0000_compound_identification_output.tsv Thu Jun 10 15:41:17 2021 +0000 @@ -0,0 +1,501 @@ +rowID_first MZ_first RT_first compound +0 474.34671140567497 11.4420366460235 Compound_3948 +1 553.543269502578 14.584385724776402 Compound_6473 +2 552.494521505721 15.361964781832302 Compound_7091 +3 396.274008860028 8.0763035254653 Compound_687 +4 801.689625980495 10.873359746769399 Compound_656 +5 579.52650120206 8.52665136775676 Compound_2345 +6 884.7775008126961 14.3755639146155 +7 520.332281191103 14.616190912897698 Compound_5830 +8 419.318867483192 15.504117447623802 +9 456.36532408282096 14.947356487565598 Compound_4288 +10 402.28850851880304 15.599335316606 Compound_1527 +11 565.417704243613 14.588351086090698 +12 339.29334910649897 10.6850085000355 Compound_2379 +13 542.485625607512 15.211972703663001 +14 751.56223344509 8.37155987014338 +15 526.411236482926 14.7774219633552 Compound_3657 +16 638.611044895051 16.62158475319 +17 402.314570490142 15.8052174909533 +18 474.307743962767 14.183209915397802 Compound_2079 +19 678.680492648899 14.7688371499787 Compound_3796 +20 781.548009162648 5.945966665850509 +21 760.589660387368 13.0734250590241 Compound_6649 +22 420.285369241395 13.081954187662802 +23 568.34475001039 15.4693410818513 Compound_7096 +24 313.228292966515 15.5830645436418 +25 563.40854472046 8.24540971662489 +26 592.566492734795 7.656275770507589 Compound_4946 +27 678.474402056911 14.6078134784425 +28 952.8296443178841 7.4312448491020895 Compound_3836 +29 925.765312900706 14.8259383608994 Compound_845 +30 376.30509209154195 15.0939587263775 Compound_2529 +31 390.291837530485 14.9221503408485 +32 440.416047762168 6.164778866231849 +33 521.310071347119 14.047338325484601 +34 530.406666992552 10.4110262590233 +35 648.440580587553 14.2402373517416 +36 517.4003819879099 13.787258565570099 +37 745.5977843631731 11.6845834336358 +38 301.151514707867 13.375007760964 +39 672.544366136131 7.63700470128358 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974.917812327341 8.29547341748819 Compound_403 +63 492.884185113171 15.1052659262936 +64 968.76699483672 14.721521638334501 Compound_743 +65 428.33766836175596 13.695051435113198 Compound_7165 +66 666.646979351574 15.1039923006876 +67 358.36703697837095 15.4447610882876 Compound_3376 +68 429.296654965776 6.947050949077519 +69 893.705495403283 14.896521688159401 +70 356.907644298034 15.618939881033 +71 637.5036997489959 14.2547009789224 +72 510.423391403557 13.646334620845499 +73 591.415860978761 15.3820032628282 +74 371.073117533582 14.3048567139913 +75 811.568618184324 14.8221198465415 +76 874.7835437853239 8.173843956115169 +77 524.466157385886 14.481155728532698 +78 397.300132196033 15.7620299987762 +79 958.8843466391189 15.312930102862598 +80 610.574377168712 6.00455044443112 +81 458.31688544049 14.7587472570733 Compound_2029 +82 462.373674373901 14.601324746193301 +83 528.463357362613 14.473328985552401 Compound_7470 +84 624.545085231726 8.77791545438533 +85 397.32541263228796 5.941139968773509 +86 931.7756680876829 14.6517497613815 Compound_2595 +87 752.0841985510949 14.870180564177101 +88 484.365466212461 15.5155410949155 +89 540.462464548384 14.6474827205026 Compound_795 +90 663.461632969438 6.80236559250965 +91 784.728105903552 14.9744835125651 Compound_6588 +92 580.534056075664 0.29555425469964003 +93 624.588901365833 15.8141839837975 Compound_6127 +94 382.410712023751 14.958132296273902 +95 460.322119915707 1.6422216145191002 Compound_7726 +96 909.781438104649 14.485378752596601 Compound_3503 +97 1006.8873190689999 7.09090052940138 +98 537.395420019669 16.083824945276803 +99 877.715472840132 15.045894854948699 Compound_5539 +100 512.425989235328 14.0973291194805 +101 454.389197262706 14.894086434916801 Compound_4162 +102 607.571188771351 11.5993683373878 +103 940.820052065801 11.488129034343801 +104 429.346960570561 7.299038724632 +105 556.449317909259 8.06596863954612 +106 516.3972621251979 14.791703056061198 +107 963.823125118848 14.414879933778401 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931.7595226206979 13.8903709132054 Compound_72 +131 469.41078318382597 8.0964665932506 Compound_2933 +132 377.274697566812 9.343839138476289 +133 652.6368939698381 8.43170016863244 +134 384.34923000795 15.2233916562479 Compound_5892 +135 1054.28679910541 9.05757040002486 +136 892.829743795416 16.238350117951402 Compound_7547 +137 612.531722105512 15.494795364084402 +138 807.575826720483 12.799751586329698 Compound_1522 +139 834.7899731713111 7.88129001814847 Compound_1259 +140 540.466785203002 14.283585816433199 Compound_6019 +141 512.430804720143 1.92941712415619 Compound_1533 +142 583.54698096572 14.622149414477198 Compound_5341 +143 496.39640758918296 14.817823442417 +144 1069.3051703474198 1.0720048063804 Compound_6640 +145 590.417147665688 6.15806507646342 +146 853.815020036014 16.7515150795716 +147 664.6536447354599 14.396484862536 Compound_2573 +148 928.835588023382 14.4394119385442 +149 376.306559735979 14.2736092993981 Compound_3595 +150 339.2879172941 14.5777548075406 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15.0682052877735 +172 398.763829729497 15.549985238752999 Compound_746 +173 1013.2220236101599 9.414629167348 +174 400.30564756201596 7.976853185511559 Compound_4754 +175 568.494809707595 7.75779121429754 Compound_7062 +176 486.349488319254 14.1989861597662 +177 482.34853486787904 15.394136523997801 Compound_6967 +178 440.29470696064203 14.447208808586199 +179 356.919246414987 7.61511824819118 +180 582.508850492893 7.572442243441469 Compound_3604 +181 949.798909357337 14.4228333477866 Compound_6097 +182 425.22493083289396 14.699504911328 +183 440.375166609867 14.7264922169511 +184 578.517778683645 14.791116094677301 +185 444.325485206472 14.011372181284699 +186 500.283992094834 15.4455461439488 Compound_6559 +187 880.745643357832 15.4151842646069 Compound_7761 +188 526.4489461153299 15.547848038009 Compound_4859 +189 510.449360064541 15.379005039307001 Compound_2731 +190 935.875649478409 0.329318496152521 +191 663.452782982586 14.0071389659225 +192 811.6064983446961 16.0157594623039 Compound_2950 +193 484.328404871206 7.54478726058396 Compound_738 +194 570.474713247564 13.477044343504 Compound_4160 +195 631.475430556793 15.466141437038699 +196 778.90667665833 7.02317816314842 +197 498.41535083433405 15.240462602853501 Compound_4030 +198 426.322722704132 14.4398260158265 Compound_3530 +199 594.506539685596 14.738596015611698 +200 936.8023324069991 1.35035404581753 Compound_281 +201 930.854564689398 8.01029899896133 Compound_3324 +202 447.34353330553495 15.237013322762802 +203 532.387721117762 13.615571854755 Compound_1956 +204 743.541889829669 15.389578864767401 +205 663.457799215816 14.109623544647 +206 496.40610114886397 8.359541980952999 +207 944.723920068107 13.734394987049198 +208 666.686998077672 4.86944432078458 Compound_7538 +209 590.4183428259739 14.2300157247944 +210 819.568081774179 13.8770510220147 Compound_3438 +211 881.7425338569079 14.9512781474788 Compound_7682 +212 474.303558151584 8.18053612758359 Compound_4737 +213 874.970001069124 0.8369706812826679 +214 768.5420288324249 15.154056403348 Compound_7308 +215 841.6977930767321 6.22496887768954 +216 449.290962873795 5.826551847354879 Compound_3547 +217 894.850679472686 15.3412358491369 +218 862.780003242076 6.93736921762656 +219 447.356556640957 6.55637233728284 +220 304.300114245517 6.0339169043444505 Compound_3849 +221 636.638996928863 15.4382730086795 +222 356.24597817532697 14.185948041127201 Compound_2947 +223 371.297102346519 15.726938633935099 +224 824.7688117306619 6.915902375318531 Compound_4193 +225 482.35613990005095 14.863257637895998 +226 811.560412016203 7.79496289388855 +227 664.6528536778679 15.378548506979302 +228 665.0177789787069 7.5452501998111705 +229 550.634906434852 15.1640461564816 +230 779.596764625494 15.0987051751774 +231 629.553489029145 14.4158246060778 Compound_501 +232 579.538609882983 14.3943321189112 +233 458.39503084623 15.0022994059436 +234 332.336646189458 13.8468875918615 +235 370.30523851814905 8.074621092158491 +236 610.5414367323381 14.0909495300219 +237 867.737285634439 15.629878096821198 +238 993.871060135012 15.103196543645302 Compound_4363 +239 811.6603411738071 15.233465589706599 +240 312.316865718242 14.4075214704262 +241 524.434480656888 6.464230471354161 +242 967.709013421606 12.4348852740855 +243 408.36503096733804 14.978151125829001 Compound_5769 +244 479.389264977141 7.84695042851156 +245 442.288756497389 15.1607901157853 +246 766.532310818772 6.06340435164659 +247 912.79860228901 14.347469674957098 Compound_1035 +248 457.37009776175 7.64231501808758 Compound_7222 +249 546.393889832984 14.611720977112698 +250 485.12016048135996 14.4592779501316 +251 680.4791941670011 14.362829740471001 Compound_6053 +252 560.413347504597 14.830323243129401 +253 399.25916448389097 8.20223249631104 +254 484.444984784665 15.255155299602 +255 432.275530919031 13.820265449073698 +256 992.9580990494729 5.509070996513691 Compound_1053 +257 723.512263549046 6.731196229427531 +258 975.739022563063 0.0645695697672762 +259 610.574219768632 15.072943080762801 Compound_726 +260 582.465309712136 14.2899342355164 +261 360.231307973326 15.2534670321187 +262 724.520222500238 14.571922299621999 +263 635.459119190854 7.37690229137134 +264 700.628860982578 15.4035906031711 Compound_7704 +265 528.417629445505 15.062176798173699 +266 526.485483078983 6.21626451815261 +267 510.45688466299896 8.55773255507562 +268 634.451903207016 14.6606500421333 Compound_4894 +269 901.989571551907 14.7945300801896 Compound_532 +270 460.364629102574 15.3890744453071 +271 1015.0483015857599 7.7027052841626 +272 356.34722203291 6.95433046154146 +273 430.375297485611 14.376818556439499 +274 412.26454399240305 14.4734005549324 +275 414.352422056698 14.1757488900605 Compound_2174 +276 398.247023601914 14.0419771348562 +277 568.484516392204 14.4280129280542 +278 934.873717680606 8.167357278875441 Compound_817 +279 744.5484962936999 9.34131154125887 Compound_7369 +280 707.490188607391 14.6223666242167 Compound_7747 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485.354230082481 14.219618925590401 +303 485.392281907229 5.82758998615668 +304 582.548776140286 14.733108159065402 Compound_1400 +305 458.308605245638 14.4988600902604 Compound_473 +306 560.379451036845 12.985054194165599 Compound_2815 +307 550.635561170473 13.521712737151198 +308 554.471476904198 14.1408944733051 +309 335.227044440419 15.2058217912533 +310 678.682063598741 14.775571344663101 Compound_3796 +311 485.443358445909 8.310118860282989 Compound_411 +312 582.463972058327 15.809553045641199 +313 663.454055389515 7.846518163235589 Compound_318 +314 880.81977591833 14.637154773540301 Compound_4475 +315 631.343020746132 14.872829476391699 +316 1056.2980531425599 15.1780549138392 +317 478.32548547372 14.319263571328001 +318 456.30282919973604 14.447748853397501 +319 923.7780833303999 14.501484232046002 Compound_378 +320 940.82583199824 15.286708810411598 +321 766.53091261416 14.692032512709401 +322 386.325333075989 15.746701082643302 Compound_919 +323 614.497411341969 14.4832680436267 Compound_5390 +324 374.242935521445 16.088321887584698 +325 433.28945965759806 15.1578924595141 Compound_4944 +326 356.315909827979 15.0865967355302 Compound_5786 +327 304.299407653135 15.1447581783077 Compound_2321 +328 374.291288418099 6.61640934075103 Compound_73 +329 968.7596241922391 14.893361926496999 Compound_743 +330 498.305796809655 14.5863431483628 Compound_5987 +331 589.452353175537 12.8770403273851 +332 483.33347155597295 14.200581856988599 Compound_6006 +333 962.8131856180389 14.591584050959 Compound_4449 +334 932.872095478093 15.8907283058748 +335 986.277734128609 15.0929949909886 Compound_6999 +336 540.498687510128 14.3951745191091 +337 414.326925990596 14.4434349349874 +338 560.425892569285 6.50808210150868 +339 510.45178736468597 7.71851954177494 Compound_3134 +340 337.234823899655 16.3976233841623 Compound_6050 +341 482.33496506759906 15.4241821254146 Compound_7786 +342 526.408062133058 14.8257366882092 Compound_3657 +343 540.471794087335 15.276374969861 +344 722.495133590467 15.8568469621676 +345 500.4281784992 15.2018796986695 Compound_5640 +346 665.466988953684 14.300282657955599 Compound_3118 +347 567.4285069633 8.877988877956382 +348 596.607681508827 8.203592920604661 Compound_1112 +349 304.30179040142 17.017366197153002 Compound_6708 +350 402.25348767060797 9.04585527535283 Compound_2134 +351 880.974969964378 8.12954457472806 +352 716.569950270179 14.949450586623799 Compound_2165 +353 500.388401895337 15.233089396336998 +354 767.544116875856 6.285402734798289 +355 487.382083732398 8.212759520373371 +356 563.343398698286 14.797912862435501 Compound_6896 +357 524.496415454014 14.7924139430765 +358 370.25924226141996 14.319386505883902 Compound_971 +359 302.205241898854 3.9499794054864 +360 337.233429282394 8.37954482096975 Compound_68 +361 333.298827698581 14.8503305773064 Compound_2734 +362 971.8786004232061 16.218795156862498 Compound_458 +363 311.189324428332 14.856125665195 +364 675.522762832783 14.1067496895016 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8.78201975623889 +387 300.201715599641 14.2163713341291 Compound_6154 +388 791.688523960441 14.9181589890479 Compound_2870 +389 396.28412107558097 6.778033200798 +390 514.37075162127 7.92138374234491 Compound_2957 +391 788.613002928009 14.8314080452833 +392 636.4528446068911 13.4901805215977 Compound_3158 +393 912.794606234082 15.190943128727099 Compound_3606 +394 735.580098693048 14.7137018093481 Compound_2716 +395 892.7394997062551 8.25439440075145 Compound_4409 +396 926.723179135614 14.900254856668198 Compound_3894 +397 955.750984602141 13.2691176046226 +398 568.421464123523 1.80560796720968 Compound_7236 +399 304.894253171706 14.7632508727599 Compound_5990 +400 672.536719092651 14.7201467790046 Compound_3908 +401 663.450644678068 8.12050804791876 Compound_5187 +402 983.876114986041 13.216955772660802 Compound_4794 +403 1069.34418160414 15.412790784760599 Compound_1075 +404 487.385430464083 15.266209389179199 Compound_3577 +405 498.458700132015 14.9441245586295 +406 594.5746744236441 14.147812182567101 +407 543.479781336024 15.495851758682198 Compound_5130 +408 590.432775281854 14.7838527634499 +409 723.570356888216 14.9850488862517 +410 990.8499875639419 13.510691296749899 +411 428.332588537572 14.945908626191098 +412 629.219239653936 14.538600106905001 Compound_6806 +413 570.466298791568 8.383303014967119 +414 788.508927122664 14.849062832785599 Compound_174 +415 875.7849021680479 9.288067034355741 +416 560.415989812594 15.086289210098801 Compound_2076 +417 428.26208996131203 15.109332576024599 +418 399.25446299365194 9.028872491562302 Compound_7196 +419 458.31346280969706 16.4545106497426 +420 427.39625490194504 16.4498662640942 Compound_3859 +421 402.284659607633 15.3708796442592 Compound_1527 +422 894.7090130864971 14.8262847231374 Compound_6257 +423 330.234519539637 13.623865734969199 +424 441.37756381522 14.479733784769499 Compound_1882 +425 652.670046103049 15.2515314333624 +426 916.829002080828 8.457201750728789 Compound_3087 +427 591.422231725736 8.2850107057903 Compound_3274 +428 604.391987321761 14.537988811879599 +429 652.628121120591 16.5449089139579 +430 398.291810795075 16.1622523027609 +431 397.29080265165396 15.143575067576402 Compound_6666 +432 468.408228410268 5.24636311747673 +433 307.184902456514 13.527457668150001 +434 375.243115238611 5.29173646807161 +435 366.264007534421 16.513564479494697 +436 388.228862283529 5.43331980605268 Compound_1556 +437 520.332173790999 12.8434315848247 Compound_3413 +438 508.478333099973 14.252715052427199 +439 561.417451472937 16.3920540037217 +440 525.4721843639389 14.3353910581744 Compound_1806 +441 651.570337629218 14.5688603285734 Compound_6399 +442 561.4135744967911 9.276381327654779 Compound_3220 +443 768.713116849576 5.60770932248597 Compound_6956 +444 384.240837862501 7.42977927324675 Compound_1003 +445 415.325997424916 3.0194970956768596 +446 514.367756858879 8.26651133875788 +447 598.472557507741 16.1905628841076 +448 550.510936037643 14.6879856600582 +449 771.708917786841 5.09292620802556 +450 609.555536324919 13.3802458741778 +451 831.569220574824 15.2302879163815 Compound_6860 +452 502.411273651561 14.4458735823615 Compound_3245 +453 984.819470705263 15.031887640158699 +454 547.404127482534 15.4118339519558 Compound_1535 +455 752.406716571263 14.4293526760039 Compound_1988 +456 542.37230835414 15.3273135591383 +457 799.548930691218 14.918871286357 Compound_4110 +458 566.4795279676821 16.3124845642525 Compound_1257 +459 370.33461453956903 13.9970625560683 +460 388.232943958389 7.143096124187441 +461 510.449881824211 15.987863991954802 Compound_2863 +462 610.529187509002 9.84235038103169 +463 552.533539720641 14.771753493050001 Compound_503 +464 767.543112085006 16.1035295427844 +465 1025.92854636642 14.506268716718301 +466 723.145711064626 0.300448615819412 Compound_1657 +467 802.794698891315 8.053078127524529 Compound_760 +468 548.4022730170079 6.11596783293217 Compound_4404 +469 551.3615107059011 14.2951119062136 +470 484.447930439622 15.235820144889999 +471 608.5550870814241 7.59203332654965 +472 432.28071177849404 14.0066948932991 Compound_757 +473 806.5061765494501 0.8806965041741329 +474 500.35804000627996 11.9414350545095 Compound_3522 +475 785.733143772689 13.0076288656533 +476 770.578451491893 1.9002820587446103 +477 766.581575603042 14.4416715377631 Compound_6581 +478 695.4961479910351 15.039932651748801 +479 801.7064362123069 3.8332237055635296 +480 436.34374838673995 15.6154925462445 +481 568.494065213941 14.314793396001999 Compound_4569 +482 763.5103888475571 15.0221558336203 Compound_1126 +483 416.25851684515703 14.938636055476302 +484 974.809150936459 14.704947952319902 +485 380.27870045383696 16.3778636381424 Compound_1503 +486 608.5939109370901 8.084075124557941 +487 589.449788007372 9.241990000569071 +488 353.26579740089204 6.2570810968786 Compound_2070 +489 530.410888093696 15.342080252514 +490 604.441765922533 8.37264442915292 +491 678.67274816872 14.4996221097788 +492 1007.29015999149 15.276355873192001 +493 810.557653769927 7.389774393430691 +494 390.238123720886 14.7656405015272 +495 369.348733652007 14.860904375326 Compound_6324 +496 552.539441250765 7.6737042113393095 Compound_994 +497 555.5256703334011 14.484266493403098 +498 638.615608072585 15.854757142409001 Compound_6024 +499 486.34866694077994 14.086420562827302 Compound_1672