Mercurial > repos > lain > ms2snoop
diff test-data/compound_fragments_result.txt @ 0:67733206be53 draft
" master branch Updating"
| author | lain |
|---|---|
| date | Thu, 14 Apr 2022 10:23:15 +0000 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/compound_fragments_result.txt Thu Apr 14 10:23:15 2022 +0000 @@ -0,0 +1,1385 @@ +"compoundName" "fileid" "fragments_mz" "CorWithPrecursor" "AbsoluteIntensity" "relativeIntensity" "corValid" +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 84 0.601436519480403 406.383798606 0.00344160476662782 TRUE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 123 -0.167860259307508 295.871994004 0.00250569650751035 FALSE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 126 0.907929868611774 430.137959956 0.00364277527394095 TRUE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 137 0.676403388268515 430.806630151 0.00364843814371653 TRUE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 146 -0.125051837812104 538.358772757 0.00455928145962519 FALSE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 148 0.1558553290912 143.310915941 0.00121367912083162 TRUE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 149 -0.276972713799663 617.416199707 0.00522880720932724 FALSE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 150 -0.410733329402461 5080.527405 0.0430262411887723 FALSE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 151 -0.243340932574313 218.539256565 0.00185077690023418 FALSE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 154 0.991757449276389 16836.882397703 0.14258908675458 TRUE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 164 0.146040591250743 1829.10214243 0.0154903976822645 TRUE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 180 0.39213526382476 209.753137589 0.00177636854770712 TRUE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 182 1 118079.7407496 1 TRUE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 84 0.601436519480403 406.383798606 0.00344160476662782 TRUE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 123 -0.167860259307508 295.871994004 0.00250569650751035 FALSE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 126 0.907929868611774 430.137959956 0.00364277527394095 TRUE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 137 0.676403388268515 430.806630151 0.00364843814371653 TRUE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 146 -0.125051837812104 538.358772757 0.00455928145962519 FALSE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 148 0.1558553290912 143.310915941 0.00121367912083162 TRUE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 149 -0.276972713799663 617.416199707 0.00522880720932724 FALSE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 150 -0.410733329402461 5080.527405 0.0430262411887723 FALSE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 151 -0.243340932574313 218.539256565 0.00185077690023418 FALSE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 154 0.991757449276389 16836.882397703 0.14258908675458 TRUE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 164 0.146040591250743 1829.10214243 0.0154903976822645 TRUE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 180 0.39213526382476 209.753137589 0.00177636854770712 TRUE +"2-diethylamino-6-methyl pyrimidin-4-ol one" "7" 182 1 118079.7407496 1 TRUE +"5-hydroxy-thiabendazole" "1" 132 0.710501933879621 105.532976149 6.84594522892331e-05 TRUE +"5-hydroxy-thiabendazole" "1" 144 0.276479394498518 203.085251814 0.00013174180824369 TRUE +"5-hydroxy-thiabendazole" "1" 146 0.604633971720309 166.134730821 0.000107771931516144 TRUE +"5-hydroxy-thiabendazole" "1" 156 0.191791879044897 459.381193152 0.000298001496998986 TRUE +"5-hydroxy-thiabendazole" "1" 158 -0.331971393756239 13878.1056368 0.00900275482959977 FALSE +"5-hydroxy-thiabendazole" "1" 160 0.77523958114776 386.949028017 0.000251014606889261 TRUE +"5-hydroxy-thiabendazole" "1" 162 -0.476769537229124 213.45186329 0.000138466649801652 FALSE +"5-hydroxy-thiabendazole" "1" 172 0.593280623618274 794.89456843 0.000515649693282338 TRUE +"5-hydroxy-thiabendazole" "1" 173 0.89953946593837 207.738348006 0.000134760281031794 TRUE +"5-hydroxy-thiabendazole" "1" 174 0.150820546879602 1525.52666664 0.000989612193854381 TRUE +"5-hydroxy-thiabendazole" "1" 175 0.646696639290413 163.18886233 0.000105860940745588 TRUE +"5-hydroxy-thiabendazole" "1" 176 0.506660895270366 1125.51529793 0.000730124020482966 TRUE +"5-hydroxy-thiabendazole" "1" 177 -0.349150043770229 185.412219041 0.000120277276605531 FALSE +"5-hydroxy-thiabendazole" "1" 186 -0.386785516946622 13148.1585083 0.00852923667024592 FALSE +"5-hydroxy-thiabendazole" "1" 188 -0.333885650073135 540.530680192 0.000350643331229711 FALSE +"5-hydroxy-thiabendazole" "1" 190 0.710817170481525 358.462937357 0.000232535623015143 TRUE +"5-hydroxy-thiabendazole" "1" 191 0.943541098312933 285.348824959 0.000185106352354628 TRUE +"5-hydroxy-thiabendazole" "1" 200 0.285023586376285 2249.33108917 0.00145914556758363 TRUE +"5-hydroxy-thiabendazole" "1" 204 0.272327432166324 220.729373931 0.000143187585481591 TRUE +"5-hydroxy-thiabendazole" "1" 218 1 1541539.884122 1 TRUE +"5-hydroxy-thiabendazole" "1" 219 0.989745977797565 55751.12976688 0.0361658691683048 TRUE +"5-hydroxy-thiabendazole" "1" 132 0.710501933879621 105.532976149 6.84594522892331e-05 TRUE +"5-hydroxy-thiabendazole" "1" 144 0.276479394498518 203.085251814 0.00013174180824369 TRUE +"5-hydroxy-thiabendazole" "1" 146 0.604633971720309 166.134730821 0.000107771931516144 TRUE +"5-hydroxy-thiabendazole" "1" 156 0.191791879044897 459.381193152 0.000298001496998986 TRUE +"5-hydroxy-thiabendazole" "1" 158 -0.331971393756239 13878.1056368 0.00900275482959977 FALSE +"5-hydroxy-thiabendazole" "1" 160 0.77523958114776 386.949028017 0.000251014606889261 TRUE +"5-hydroxy-thiabendazole" "1" 162 -0.476769537229124 213.45186329 0.000138466649801652 FALSE +"5-hydroxy-thiabendazole" "1" 172 0.593280623618274 794.89456843 0.000515649693282338 TRUE +"5-hydroxy-thiabendazole" "1" 173 0.89953946593837 207.738348006 0.000134760281031794 TRUE +"5-hydroxy-thiabendazole" "1" 174 0.150820546879602 1525.52666664 0.000989612193854381 TRUE +"5-hydroxy-thiabendazole" "1" 175 0.646696639290413 163.18886233 0.000105860940745588 TRUE +"5-hydroxy-thiabendazole" "1" 176 0.506660895270366 1125.51529793 0.000730124020482966 TRUE +"5-hydroxy-thiabendazole" "1" 177 -0.349150043770229 185.412219041 0.000120277276605531 FALSE +"5-hydroxy-thiabendazole" "1" 186 -0.386785516946622 13148.1585083 0.00852923667024592 FALSE +"5-hydroxy-thiabendazole" "1" 188 -0.333885650073135 540.530680192 0.000350643331229711 FALSE +"5-hydroxy-thiabendazole" "1" 190 0.710817170481525 358.462937357 0.000232535623015143 TRUE +"5-hydroxy-thiabendazole" "1" 191 0.943541098312933 285.348824959 0.000185106352354628 TRUE +"5-hydroxy-thiabendazole" "1" 200 0.285023586376285 2249.33108917 0.00145914556758363 TRUE +"5-hydroxy-thiabendazole" "1" 204 0.272327432166324 220.729373931 0.000143187585481591 TRUE +"5-hydroxy-thiabendazole" "1" 218 1 1541539.884122 1 TRUE +"5-hydroxy-thiabendazole" "1" 219 0.989745977797565 55751.12976688 0.0361658691683048 TRUE +"acetamiprid-N-desmethyl" "2" 99 0.667400010170284 282.404261107 0.000748607853773036 TRUE +"acetamiprid-N-desmethyl" "2" 107 0.644182822419527 250.776102526 0.000664766739544435 TRUE +"acetamiprid-N-desmethyl" "2" 121 0.468461643454679 182.548945409 0.000483907621278365 TRUE +"acetamiprid-N-desmethyl" "2" 126 0.99471830230169 148406.8197 0.393402388283387 TRUE +"acetamiprid-N-desmethyl" "2" 127 0.685580673617811 301.425851346 0.000799031001739535 TRUE +"acetamiprid-N-desmethyl" "2" 131 0.71686560485514 235.917765632 0.00062537970037848 TRUE +"acetamiprid-N-desmethyl" "2" 132 0.825023006886452 3437.337815361 0.00911182456866446 TRUE +"acetamiprid-N-desmethyl" "2" 133 0.609229728784487 1059.475870153 0.00280849854804084 TRUE +"acetamiprid-N-desmethyl" "2" 135 -0.0630703589928776 1620.073705625 0.00429455240855075 FALSE +"acetamiprid-N-desmethyl" "2" 139 0.388512588178974 560.54565096 0.00148591552783965 TRUE +"acetamiprid-N-desmethyl" "2" 141 0.971318347491603 11361.06560494 0.0301163406874599 TRUE 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0.453769927098964 505.667025571 0.00110351181972854 TRUE +"Dichlorvos" "8" 139 0.467524552074558 137.935647968 0.000301015510597557 TRUE +"Dichlorvos" "8" 143 0.278796612798532 266.444155698 0.000581458272424074 TRUE +"Dichlorvos" "8" 145 0.994170372012309 44316.40897363 0.0967112321692371 TRUE +"Dichlorvos" "8" 146 0.346301417994264 207.562618724 0.000452961714948885 TRUE +"Dichlorvos" "8" 147 -0.183799172220307 819.102781302 0.00178751936557185 FALSE +"Dichlorvos" "8" 149 0.291827272614207 273.867382537 0.000597657902107486 TRUE +"Dichlorvos" "8" 151 -0.0612144593206886 544.88402842 0.00118909467166422 FALSE +"Dichlorvos" "8" 153 0.459453598609755 595.225358962 0.00129895402666414 TRUE +"Dichlorvos" "8" 157 -0.0788899965991259 259.340542296 0.000565956131775221 FALSE +"Dichlorvos" "8" 159 0.0596826580176188 1143.682675356 0.00249584664700842 TRUE +"Dichlorvos" "8" 161 0.106726535917086 9549.15720075 0.0208390251026838 TRUE +"Dichlorvos" "8" 163 0.0347987341572495 754.856181158 0.00164731468729325 TRUE +"Dichlorvos" "8" 165 -0.380495498071025 1334.653779975 0.00291260087561511 FALSE +"Dichlorvos" "8" 175 0.149156761794573 7231.4122008 0.015781034620363 TRUE +"Dichlorvos" "8" 176 -0.107338339253918 284.52136421 0.00062090797401014 FALSE +"Dichlorvos" "8" 177 0.0961702542234717 389.493910798 0.000849988455926194 TRUE +"Dichlorvos" "8" 178 0.493220332481887 482.049106835 0.00105197068462459 TRUE +"Dichlorvos" "8" 179 -0.0861608852458405 2525.723908887 0.00551186066301337 FALSE +"Dichlorvos" "8" 185 0.0918293472268129 668.89163876 0.00145971517255995 TRUE +"Dichlorvos" "8" 189 -0.197479261216347 5542.6118852 0.0120955834930694 FALSE +"Dichlorvos" "8" 191 0.387244221989 1667.67687608 0.00363935366788881 TRUE +"Dichlorvos" "8" 192 0.819756995871118 124.725039958 0.000272186139988758 TRUE +"Dichlorvos" "8" 193 -0.217736800465349 3528.26782225 0.00769970167745111 FALSE +"Dichlorvos" "8" 203 -0.00105621012897679 9102.7295684 0.0198647907863461 TRUE +"Dichlorvos" "8" 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435.762945656 0.0216972604232751 TRUE +"Malathion dicarboxilic acid" "5" 105 0.592401757892981 89.451040273 0.00445389525494049 TRUE +"Malathion dicarboxilic acid" "5" 111 0.238541386362055 129.625732421 0.00645425064690212 TRUE +"Malathion dicarboxilic acid" "5" 113 -0.181700362244182 214.697242755 0.0106900828412605 FALSE +"Malathion dicarboxilic acid" "5" 115 -0.231992590984375 169.733005041 0.00845124912412097 FALSE +"Malathion dicarboxilic acid" "5" 125 -0.250900317999769 976.859200016 0.0486392169662613 FALSE +"Malathion dicarboxilic acid" "5" 127 -0.120496404762161 251.457530026 0.0125204301300888 FALSE +"Malathion dicarboxilic acid" "5" 133 -0.00480587756063445 106.381536014 0.00529688885696561 TRUE +"Malathion dicarboxilic acid" "5" 135 -0.090209154235706 265.367501262 0.0132130274961485 FALSE +"Malathion dicarboxilic acid" "5" 143 -0.131857430656449 2027.15360119 0.100934877647263 FALSE +"Malathion dicarboxilic acid" "5" 145 -0.00327881805976476 340.208190446 0.0169394524702548 TRUE +"Malathion dicarboxilic acid" "5" 155 -0.103996527690727 89.39838505 0.00445127347606401 FALSE +"Malathion dicarboxilic acid" "5" 157 0.0930278278084389 283.279369826 0.014104885054885 TRUE +"Malathion dicarboxilic acid" "5" 159 -0.0612368257690917 11570.4075283 0.576107142306516 FALSE +"Malathion dicarboxilic acid" "5" 171 -0.19710660695736 343.725625045 0.0171145905706306 FALSE +"Malathion dicarboxilic acid" "5" 173 0.0378284550947032 276.705667733 0.0137775710239911 TRUE +"Malathion dicarboxilic acid" "5" 174 -0.540544488822746 145.849533325 0.00726205690206577 FALSE +"Malathion dicarboxilic acid" "5" 175 0.184070758387235 1172.409335654 0.0583759379542223 TRUE +"Malathion dicarboxilic acid" "5" 177 -0.140789116062933 180.05658699 0.00896527503724966 FALSE +"Malathion dicarboxilic acid" "5" 183 -0.260101643573225 92.657263754 0.00461353770856342 FALSE +"Malathion dicarboxilic acid" "5" 185 0.435155306012117 212.018755439 0.0105567171262197 TRUE +"Malathion 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-0.0174569064315414 4632.372268515 0.23065244185969 FALSE +"Malathion dicarboxilic acid" "5" 216 0.11460473836849 152.968408575 0.00761651588431708 TRUE +"Malathion dicarboxilic acid" "5" 217 -0.0749466491463488 149.235903278 0.00743066910622917 FALSE +"Malathion dicarboxilic acid" "5" 219 -0.229702200918307 275.246332175 0.0137049086189782 FALSE +"Malathion dicarboxilic acid" "5" 229 -0.0736331507746074 508.844859597 0.0253361134621037 FALSE +"Malathion dicarboxilic acid" "5" 231 -0.398924747325029 548.515546309 0.027311373702427 FALSE +"Malathion dicarboxilic acid" "5" 233 -0.0593443075085707 5883.46527449 0.292946152316215 FALSE +"Malathion dicarboxilic acid" "5" 239 -0.250539714331339 289.00519777 0.0143899822190159 FALSE +"Malathion dicarboxilic acid" "5" 243 -0.0531886469417714 3332.41069708 0.165925495622409 FALSE +"Malathion dicarboxilic acid" "5" 245 -0.230543139716182 369.79291249 0.0184125181017819 FALSE +"Malathion dicarboxilic acid" "5" 247 -0.0791167715438849 453.035788533 0.0225572999789294 FALSE +"Malathion dicarboxilic acid" "5" 257 0.106470337603423 20083.7772675 1 TRUE +"Malathion dicarboxilic acid" "5" 261 0.355868386838636 138.486630433 0.00689544743443765 TRUE +"Malathion dicarboxilic acid" "5" 275 1 7538.973325 0.375376266356017 TRUE +"Malathion dicarboxilic acid" "5" 99 0.0390122357382497 146.313006405 0.00728513388971739 TRUE +"Malathion dicarboxilic acid" "5" 101 -0.00307888841729598 435.762945656 0.0216972604232751 TRUE +"Malathion dicarboxilic acid" "5" 105 0.592401757892981 89.451040273 0.00445389525494049 TRUE +"Malathion dicarboxilic acid" "5" 111 0.238541386362055 129.625732421 0.00645425064690212 TRUE +"Malathion dicarboxilic acid" "5" 113 -0.181700362244182 214.697242755 0.0106900828412605 FALSE +"Malathion dicarboxilic acid" "5" 115 -0.231992590984375 169.733005041 0.00845124912412097 FALSE +"Malathion dicarboxilic acid" "5" 125 -0.250900317999769 976.859200016 0.0486392169662613 FALSE +"Malathion dicarboxilic acid" "5" 127 -0.120496404762161 251.457530026 0.0125204301300888 FALSE +"Malathion dicarboxilic acid" "5" 133 -0.00480587756063445 106.381536014 0.00529688885696561 TRUE +"Malathion dicarboxilic acid" "5" 135 -0.090209154235706 265.367501262 0.0132130274961485 FALSE +"Malathion dicarboxilic acid" "5" 143 -0.131857430656449 2027.15360119 0.100934877647263 FALSE +"Malathion dicarboxilic acid" "5" 145 -0.00327881805976476 340.208190446 0.0169394524702548 TRUE +"Malathion dicarboxilic acid" "5" 155 -0.103996527690727 89.39838505 0.00445127347606401 FALSE +"Malathion dicarboxilic acid" "5" 157 0.0930278278084389 283.279369826 0.014104885054885 TRUE +"Malathion dicarboxilic acid" "5" 159 -0.0612368257690917 11570.4075283 0.576107142306516 FALSE +"Malathion dicarboxilic acid" "5" 171 -0.19710660695736 343.725625045 0.0171145905706306 FALSE +"Malathion dicarboxilic acid" "5" 173 0.0378284550947032 276.705667733 0.0137775710239911 TRUE +"Malathion dicarboxilic acid" "5" 174 -0.540544488822746 145.849533325 0.00726205690206577 FALSE +"Malathion dicarboxilic acid" "5" 175 0.184070758387235 1172.409335654 0.0583759379542223 TRUE +"Malathion dicarboxilic acid" "5" 177 -0.140789116062933 180.05658699 0.00896527503724966 FALSE +"Malathion dicarboxilic acid" "5" 183 -0.260101643573225 92.657263754 0.00461353770856342 FALSE +"Malathion dicarboxilic acid" "5" 185 0.435155306012117 212.018755439 0.0105567171262197 TRUE +"Malathion dicarboxilic acid" "5" 187 -0.0466843753550633 941.066299451 0.0468570372453718 FALSE +"Malathion dicarboxilic acid" "5" 189 -0.395771460619492 146.580297463 0.00729844269385517 FALSE +"Malathion dicarboxilic acid" "5" 190 -0.103737669048405 148.989129555 0.0074183818895511 FALSE +"Malathion dicarboxilic acid" "5" 193 -0.153009009646862 1596.369196382 0.0794855058946147 FALSE +"Malathion dicarboxilic acid" "5" 197 -0.244011968974358 179.884572989 0.00895671021407378 FALSE +"Malathion dicarboxilic acid" "5" 199 0.150914124088504 276.667024113 0.0137756469028716 TRUE +"Malathion dicarboxilic acid" "5" 201 -0.10556131251179 239.864170096 0.0119431801548682 FALSE +"Malathion dicarboxilic acid" "5" 203 -0.0442733202671276 1407.858670707 0.0700992971568763 FALSE +"Malathion dicarboxilic acid" "5" 205 -0.206299059029665 130.40357304 0.00649298044402344 FALSE +"Malathion dicarboxilic acid" "5" 213 0.034041946036616 282.143243319 0.0140483156908721 TRUE +"Malathion dicarboxilic acid" "5" 215 -0.0174569064315414 4632.372268515 0.23065244185969 FALSE +"Malathion dicarboxilic acid" "5" 216 0.11460473836849 152.968408575 0.00761651588431708 TRUE +"Malathion dicarboxilic acid" "5" 217 -0.0749466491463488 149.235903278 0.00743066910622917 FALSE +"Malathion dicarboxilic acid" "5" 219 -0.229702200918307 275.246332175 0.0137049086189782 FALSE +"Malathion dicarboxilic acid" "5" 229 -0.0736331507746074 508.844859597 0.0253361134621037 FALSE +"Malathion dicarboxilic acid" "5" 231 -0.398924747325029 548.515546309 0.027311373702427 FALSE 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4800.928386691 0.0247443329904978 TRUE +"Methamidophos" "10" 142 1 194021.3295923 1 TRUE +"Methamidophos" "10" 143 0.462998313752461 215.166582594 0.0011089841670817 TRUE +"Metolachlor" "2" 176 0.791796112912307 995.27586705 0.00140948787866654 TRUE +"Metolachlor" "2" 196 0.390316117761383 165.330739505 0.000234137771263337 TRUE +"Metolachlor" "2" 212 0.793947617278503 3303.57566825 0.00467845148748308 TRUE +"Metolachlor" "2" 220 0.784265545338331 134.73387814 0.000190807166506454 TRUE +"Metolachlor" "2" 222 0.837765555939223 149.329081531 0.000211476573800797 TRUE +"Metolachlor" "2" 224 0.333881608192525 1240.410666011 0.0017566424106045 TRUE +"Metolachlor" "2" 238 0.0957538782410419 278.464510935 0.000394355339856714 TRUE +"Metolachlor" "2" 240 0.702714684679668 309.572997085 0.000438410496425569 TRUE +"Metolachlor" "2" 241 0.310895385493475 198.540365455 0.000281168515985718 TRUE +"Metolachlor" "2" 243 0.131240121206885 350.776814924 0.000496762440566436 TRUE +"Metolachlor" "2" 248 0.61859332075056 330.1702237165 0.000467579837542316 TRUE +"Metolachlor" "2" 252 0.917041451436126 706125.8788487 1 TRUE +"Metolachlor" "2" 253 0.855704337813672 610.27153687 0.000864253180842224 TRUE +"Metolachlor" "2" 256 0.912087870841402 160.856989391 0.000227802144361666 TRUE +"Metolachlor" "2" 266 -0.228646021214337 2686.12464523 0.00380403087564158 FALSE +"Metolachlor" "2" 267 -0.172706372060116 90.919785974 0.000128758609048913 FALSE +"Metolachlor" "2" 284 1 27717.1231987 0.0392523826543382 TRUE +"Metolachlor" "2" 285 0.516690728602645 786.727229625 0.00111414586717558 TRUE +"Metolachlor" "2" 176 0.791796112912307 995.27586705 0.00140948787866654 TRUE +"Metolachlor" "2" 196 0.390316117761383 165.330739505 0.000234137771263337 TRUE +"Metolachlor" "2" 212 0.793947617278503 3303.57566825 0.00467845148748308 TRUE +"Metolachlor" "2" 220 0.784265545338331 134.73387814 0.000190807166506454 TRUE +"Metolachlor" "2" 222 0.837765555939223 149.329081531 0.000211476573800797 TRUE 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0.00111414586717558 TRUE +"Metolachlor" "6" 105 0.147510907385547 67.732931137 0.000302088164521329 TRUE +"Metolachlor" "6" 212 0.56820247221881 1215.116215726 0.00541940561447594 TRUE +"Metolachlor" "6" 224 -0.111227845735124 339.173356055 0.00151270962093686 FALSE +"Metolachlor" "6" 252 0.993045070992658 224215.7723866 1 TRUE +"Metolachlor" "6" 266 -0.146787460104817 628.791106722 0.00280440176009482 FALSE +"Metolachlor" "6" 284 1 155026.670419 0.691417328802802 TRUE +"Metolachlor" "6" 285 0.118321686070868 459.575310689 0.00204970107944318 TRUE +"N,N-diethyl-m-toluamide ou DEET" "1" 72 0.831213054372806 1933.43451305 0.00181816864864583 TRUE +"N,N-diethyl-m-toluamide ou DEET" "1" 91 0.822308544953969 1277.57458017 0.00120140921882462 TRUE +"N,N-diethyl-m-toluamide ou DEET" "1" 100 0.904831380805312 4819.97843154 0.0045326250318924 TRUE +"N,N-diethyl-m-toluamide ou DEET" "1" 119 0.996276922706082 196757.537712 0.185027413154208 TRUE +"N,N-diethyl-m-toluamide ou DEET" "1" 159 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725.98131943 0.0131998595458384 FALSE +"TCMTB" "9" 196 0.174130986610192 133.296440371 0.00242360821658453 TRUE +"TCMTB" "9" 197 0.106256782096321 523.726283058 0.00952243975403857 TRUE +"TCMTB" "9" 198 -0.00716378372760408 208.4981954115 0.00379093348731535 FALSE +"TCMTB" "9" 203 -0.144194753912229 459.324955954 0.00835148886372388 FALSE +"TCMTB" "9" 206 0.325500568016324 152.820631021 0.00277859885811855 TRUE +"TCMTB" "9" 207 -0.425345150875628 3160.93913257 0.0574724878811311 FALSE +"TCMTB" "9" 209 0.212622900608598 3198.85811233 0.0581619342808629 TRUE +"TCMTB" "9" 211 -0.529929003540618 578.71673209 0.0105222811881886 FALSE +"TCMTB" "9" 212 -0.0150310618117631 20718.67312981 0.376708832541796 FALSE +"TCMTB" "9" 219 0.0614914753429088 123.263058663 0.00224118034169187 TRUE +"TCMTB" "9" 221 0.209076519592657 2733.66568752 0.0497037625553133 TRUE +"TCMTB" "9" 223 0.0847402042583731 543.135544781 0.0098753407471842 TRUE +"TCMTB" "9" 225 0.382588834038783 381.507453195 0.00693660382586481 TRUE +"TCMTB" "9" 239 1 27067.5244917 0.492144235645765 TRUE +"Trichlorfon (Dylox)" "4" 79 0.0521595798449914 279.873629576 0.00690652095555926 TRUE +"Trichlorfon (Dylox)" "4" 109 0.922563790701349 9640.82224867 0.237909305675332 TRUE +"Trichlorfon (Dylox)" "4" 125 -0.441808918074544 178.089407913 0.00439476284199285 FALSE +"Trichlorfon (Dylox)" "4" 127 0.769422232032552 1076.07612804 0.0265546358881489 TRUE +"Trichlorfon (Dylox)" "4" 140 0.348604833045235 1970.98268515 0.0486384988777101 TRUE +"Trichlorfon (Dylox)" "4" 145 0.820960207936605 4235.84716059 0.104529202066952 TRUE +"Trichlorfon (Dylox)" "4" 185 0.31275352450403 348.909767164 0.00861014530796692 TRUE +"Trichlorfon (Dylox)" "4" 187 -0.260474354038597 107.324927324 0.00264848767902871 FALSE +"Trichlorfon (Dylox)" "4" 197 -0.0360245652498858 2081.96281053 0.0513771869161251 FALSE +"Trichlorfon (Dylox)" "4" 199 0.34691746641912 144.142693995 0.00355705015215411 TRUE +"Trichlorfon (Dylox)" "4" 201 0.095844899247823 127.383673675 0.00314348305328139 TRUE +"Trichlorfon (Dylox)" "4" 211 0.589929547507267 156.726169586 0.00386757614917167 TRUE +"Trichlorfon (Dylox)" "4" 213 0.214402092378455 334.711538323 0.00825977158690306 TRUE +"Trichlorfon (Dylox)" "4" 215 0.177739314274526 412.352368363 0.0101757363760497 TRUE +"Trichlorfon (Dylox)" "4" 221 0.950607639404665 40523.0985871 1 TRUE +"Trichlorfon (Dylox)" "4" 225 -0.377401610724356 503.974612244 0.012436724480996 FALSE +"Trichlorfon (Dylox)" "4" 227 0.163495046198974 177.141063216 0.00437136027086513 TRUE +"Trichlorfon (Dylox)" "4" 229 0.602334206324447 1013.548554406 0.0250116252148756 TRUE +"Trichlorfon (Dylox)" "4" 239 -0.216616311827602 1313.5219316555 0.0324141533459547 FALSE +"Trichlorfon (Dylox)" "4" 257 1 25290.7478033 0.624106958379313 TRUE +"Trichlorfon (Dylox)" "4" 79 0.0521595798449914 279.873629576 0.00690652095555926 TRUE +"Trichlorfon (Dylox)" "4" 109 0.922563790701349 9640.82224867 0.237909305675332 TRUE +"Trichlorfon (Dylox)" "4" 125 -0.441808918074544 178.089407913 0.00439476284199285 FALSE +"Trichlorfon (Dylox)" "4" 127 0.769422232032552 1076.07612804 0.0265546358881489 TRUE +"Trichlorfon (Dylox)" "4" 140 0.348604833045235 1970.98268515 0.0486384988777101 TRUE +"Trichlorfon (Dylox)" "4" 145 0.820960207936605 4235.84716059 0.104529202066952 TRUE +"Trichlorfon (Dylox)" "4" 185 0.31275352450403 348.909767164 0.00861014530796692 TRUE +"Trichlorfon (Dylox)" "4" 187 -0.260474354038597 107.324927324 0.00264848767902871 FALSE +"Trichlorfon (Dylox)" "4" 197 -0.0360245652498858 2081.96281053 0.0513771869161251 FALSE +"Trichlorfon (Dylox)" "4" 199 0.34691746641912 144.142693995 0.00355705015215411 TRUE +"Trichlorfon (Dylox)" "4" 201 0.095844899247823 127.383673675 0.00314348305328139 TRUE +"Trichlorfon (Dylox)" "4" 211 0.589929547507267 156.726169586 0.00386757614917167 TRUE +"Trichlorfon (Dylox)" "4" 213 0.214402092378455 334.711538323 0.00825977158690306 TRUE +"Trichlorfon (Dylox)" "4" 215 0.177739314274526 412.352368363 0.0101757363760497 TRUE +"Trichlorfon (Dylox)" "4" 221 0.950607639404665 40523.0985871 1 TRUE +"Trichlorfon (Dylox)" "4" 225 -0.377401610724356 503.974612244 0.012436724480996 FALSE +"Trichlorfon (Dylox)" "4" 227 0.163495046198974 177.141063216 0.00437136027086513 TRUE +"Trichlorfon (Dylox)" "4" 229 0.602334206324447 1013.548554406 0.0250116252148756 TRUE +"Trichlorfon (Dylox)" "4" 239 -0.216616311827602 1313.5219316555 0.0324141533459547 FALSE +"Trichlorfon (Dylox)" "4" 257 1 25290.7478033 0.624106958379313 TRUE