Mercurial > repos > recetox > use_theoretical_mz_annotations
view test-data/target_screen/out.tsv @ 4:34d6b282ab6a draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/misc commit d6102c60e41d91adf1c7a876f84ef420a69262e2
| author | recetox |
|---|---|
| date | Mon, 12 May 2025 14:05:31 +0000 |
| parents | b3d41b1fcb18 |
| children |
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formula mz_diff rt_diff mz rt sd1 sd2 area C8H6Cl2O3 0.00012618917219242576 1.1159290647325406 218.9619738108278 473.4840709352675 0.6057217022739683 2.7706017478506073 1239147.63695882 C9H15N3O1 2.341297593488889e-05 7.2839837513355405 180.11422341297595 450.9460162486645 0.4692965104502825 4.727634916193644 1100073.3285644436 C5H2Cl3N1O1 0.00022400110538001172 0.7205036988119673 195.91267599889463 487.37949630118806 0.8695685392506757 2.8811688054510127 734461.0596300099 C13H10O3 0.00013341693147594924 0.01237513844824889 213.05556658306853 508.4123751384482 2.9585968043814983 3.226731392934289 1787580.264815322 C13H9FO3 0.0005375643591492008 0.23632151864273965 231.04576243564085 521.2436784813573 0.9930695671903609 2.469013097815558 1316270.081622402 C10H12N2O3S1 0.0001487390986767423 0.7182637999906092 239.04945126090132 311.8317362000094 0.5578277726641567 3.57063615115722 3042462.634739455 C14H17Cl2NO2 0.0002700077897088704 4.416845116042282 300.0561299922103 685.3731548839577 0.8491884774374224 2.8491999009146074 1021277.4141378121 C12H4Cl2F6N4OS 0.0010277273209453597 1.198932866482778 434.93037227267905 766.6610671335172 0.6265405149641161 3.55175113250731 43923382.478327975 C12H4Cl2F6N4O2S 0.00038860938764173625 1.5420353693316429 450.9259113906124 789.7479646306683 0.5765707513162325 3.4834377486718897 35843894.74749327 C16H22ClN3O2 5.8566404845805664e-05 0.5823869188044455 322.13274143359513 705.9176130811956 0.765497607933695 2.9798451004946203 7686414.229962895 C16H11ClF6N2O 0.0003516415966942077 0.7459965573831369 395.0387483584033 741.1840034426168 0.9150873601266857 2.396923077539685 692605.613740076 C10H11Cl1O3 0.00020383738464602175 1.0631074312441342 213.03219616261535 532.8368925687558 0.8335128693984499 2.548404631638127 1231177.7029795102 C7H9NO2S 5.124039950032966e-05 0.3048527459412185 170.0280487596005 363.28514725405876 0.8844811055327363 2.7876246329523737 915161.3987675996 C12H7Cl3O2 0.00045864276756901745 0.03186119284089273 286.9434413572324 831.0018611928409 0.32058179843066653 1.7667251294853705 19934.364712896095 C18H15Cl3O8 0.00025391610677161225 0.3347689788039361 462.97625391610677 662.6552310211961 0.9093786171678189 2.128435471267278 1209160.0005544876 C12H7Cl3O5S 0.0002725668035736817 0.5796494453938976 366.90097256680355 699.9403505546061 0.8393755187990459 2.354260942300286 9578789.63215569 C9H9N4Cl 9.74563299394049e-05 0.4187902944610755 207.04420254367005 402.95120970553893 1.2647033563807812 2.594410018631832 40475158.16355405