Mercurial > repos > recetox > target_screen
view test-data/target_screen/out.tsv @ 0:d4c2d5bc0524 draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit 94322884bede7ddb9f2a9166952dd0115bdb4e49
| author | recetox |
|---|---|
| date | Thu, 26 Sep 2024 13:03:05 +0000 |
| parents | |
| children |
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formula mz rt sd1 sd2 area mz_diff rt_diff C8H6Cl2O3 218.9619738108278 473.4840709352675 0.6057217022739683 2.7706017478506073 1239147.63695882 0.00012618917219242576 1.1159290647325406 C9H15N3O1 180.11422341297595 450.9460162486645 0.4692965104502825 4.727634916193644 1100073.3285644436 2.341297593488889e-05 7.2839837513355405 C5H2Cl3N1O1 195.91267599889463 487.37949630118806 0.8695685392506757 2.8811688054510127 734461.0596300099 0.00022400110538001172 0.7205036988119673 C13H10O3 213.05556658306853 508.4123751384482 2.9585968043814983 3.226731392934289 1787580.264815322 0.00013341693147594924 0.01237513844824889 C13H9FO3 231.04576243564085 521.2436784813573 0.9930695671903609 2.469013097815558 1316270.081622402 0.0005375643591492008 0.23632151864273965 C10H12N2O3S1 239.04945126090132 311.8317362000094 0.5578277726641567 3.57063615115722 3042462.634739455 0.0001487390986767423 0.7182637999906092 C14H17Cl2NO2 300.0561299922103 685.3731548839577 0.8491884774374224 2.8491999009146074 1021277.4141378121 0.0002700077897088704 4.416845116042282 C12H4Cl2F6N4OS 434.93037227267905 766.6610671335172 0.6265405149641161 3.55175113250731 43923382.478327975 0.0010277273209453597 1.198932866482778 C12H4Cl2F6N4O2S 450.9259113906124 789.7479646306683 0.5765707513162325 3.4834377486718897 35843894.74749327 0.00038860938764173625 1.5420353693316429 C16H22ClN3O2 322.13274143359513 705.9176130811956 0.765497607933695 2.9798451004946203 7686414.229962895 5.8566404845805664e-05 0.5823869188044455 C16H11ClF6N2O 395.0387483584033 741.1840034426168 0.9150873601266857 2.396923077539685 692605.613740076 0.0003516415966942077 0.7459965573831369 C10H11Cl1O3 213.03219616261535 532.8368925687558 0.8335128693984499 2.548404631638127 1231177.7029795102 0.00020383738464602175 1.0631074312441342 C7H9NO2S 170.0280487596005 363.28514725405876 0.8844811055327363 2.7876246329523737 915161.3987675996 5.124039950032966e-05 0.3048527459412185 C12H7Cl3O2 286.9434413572324 831.0018611928409 0.32058179843066653 1.7667251294853705 19934.364712896095 0.00045864276756901745 0.03186119284089273 C18H15Cl3O8 462.97625391610677 662.6552310211961 0.9093786171678189 2.128435471267278 1209160.0005544876 0.00025391610677161225 0.3347689788039361 C12H7Cl3O5S 366.90097256680355 699.9403505546061 0.8393755187990459 2.354260942300286 9578789.63215569 0.0002725668035736817 0.5796494453938976 C9H9N4Cl 207.04420254367005 402.95120970553893 1.2647033563807812 2.594410018631832 40475158.16355405 9.74563299394049e-05 0.4187902944610755