Mercurial > repos > workflow4metabolomics > ms2snoop
changeset 4:856001213966 draft
planemo upload commit 53543b5d911fc1f2d204f314a4d2aaf93a8c7715
| author | workflow4metabolomics |
|---|---|
| date | Wed, 06 Jul 2022 10:38:39 +0000 |
| parents | c68c94865667 |
| children | 78d5a12406c2 |
| files | MS2snoop.R MS2snoop.xml README.md macros.xml planemo_retest.sh test-data/compound_fragments_result.txt test-data/compounds_pos.csv test-data/compounds_pos.txt test-data/compounds_pos_old_format.txt |
| diffstat | 9 files changed, 1684 insertions(+), 1511 deletions(-) [+] |
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--- a/MS2snoop.R Wed Jun 22 13:07:01 2022 +0000 +++ b/MS2snoop.R Wed Jul 06 10:38:39 2022 +0000 @@ -15,7 +15,7 @@ #' -assign("MS2SNOOP_VERSION", "1.1.0") +assign("MS2SNOOP_VERSION", "2.0.0") lockBinding("MS2SNOOP_VERSION", globalenv()) assign("MISSING_PARAMETER_ERROR", 1) @@ -87,7 +87,9 @@ vmz, cor_abs_int, refcol, - c_name + c_name, + inchikey, + elemcomposition ) { ## du fait de la difference de nombre de colonne entre la dataframe qui ## inclue les scans en 1ere col, mzRef se decale de 1 @@ -156,6 +158,8 @@ corValid <- (round(cor_abs_int, 2) >= r_threshold) ##nolint object_name_linter cp_res <- data.frame( rep(c_name, length(vmz)), + rep(inchikey, length(vmz)), + rep(elemcomposition, length(vmz)), rep(fid, length(vmz)), vmz, cor_abs_int, @@ -166,6 +170,8 @@ colnames(cp_res) <- c( "compoundName", + "inchikey", + "elemcomposition", "fileid", "fragments_mz", "CorWithPrecursor", @@ -200,6 +206,8 @@ mzref, rtref, c_name, + inchikey, + elemcomposition, min_number_scan, mzdecimal, r_threshold = DEFAULT_EXTRACT_FRAGMENTS_R_THRESHOLD, @@ -361,7 +369,9 @@ vmz = vmz, cor_abs_int = cor_abs_int, refcol = refcol, - c_name = c_name + c_name = c_name, + inchikey = inchikey, + elemcomposition = elemcomposition ) if (f == 1) { res_comp <- res_comp_by_file @@ -541,8 +551,10 @@ } stop_with_status <- function(msg, status) { + sink(stderr()) message(sprintf("Error: %s", msg)) message(sprintf("Error code: %s", status)) + sink(NULL) base::quit(status = status) } @@ -660,6 +672,15 @@ return(result) } +uniformize_columns <- function(df) { + cols <- colnames(df) + for (func in c(tolower)) { + cols <- func(cols) + } + colnames(df) <- cols + return(df) +} + main <- function(args) { if (args$version) { cat(sprintf("%s\n", MS2SNOOP_VERSION)) @@ -680,6 +701,24 @@ ## list of compounds : col1=Name of molecule, col2=m/z, col3=retention time compounds <- get_csv_or_tsv(args$compounds) + compounds <- uniformize_columns(compounds) + mandatory_columns <- c( + "compound_name", + "mz", + "rtsec", + "inchikey" + ) + presents <- mandatory_columns %in% colnames(compounds) + if (!all(presents)) { + stop_with_status( + sprintf( + "Some columns are missing: %s", + paste(mandatory_columns[which(!presents)], collapse = ", ") + ), + BAD_PARAMETER_VALUE_ERROR + ) + } + res_all <- NULL for (i in seq_len(nrow(compounds))) { ## loop execution for all compounds in the compounds file @@ -687,9 +726,11 @@ res_cor <- extract_fragments( precursors = precursors, fragments = fragments, - mzref = compounds[[2]][i], - rtref = compounds[[3]][i], - c_name = compounds[[1]][i], + mzref = compounds[["mz"]][i], + rtref = compounds[["rtsec"]][i], + c_name = compounds[["compound_name"]][i], + inchikey = compounds[["inchikey"]][i], + elemcomposition = compounds[["elemcomposition"]][i], min_number_scan = args$min_number_scan, mzdecimal = args$mzdecimal, r_threshold = args$r_threshold, @@ -717,8 +758,8 @@ ) } -unset_debug() -unset_verbose() +global_debug <- FALSE +global_verbose <- FALSE args <- optparse::parse_args(create_parser()) main(args)
--- a/MS2snoop.xml Wed Jun 22 13:07:01 2022 +0000 +++ b/MS2snoop.xml Wed Jul 06 10:38:39 2022 +0000 @@ -4,8 +4,6 @@ </description> <macros> <import>macros.xml</import> - <token name="@TOOL_VERSION@">1.1.0</token> - <token name="@VERSION_SUFFIX@">0</token> </macros> <edam_topics> <edam_topic>topic_0091</edam_topic> @@ -242,16 +240,18 @@ <expand macro="has_smol_verbose_stdout"/> </assert_stdout> </test> + <test expect_exit_code="2" expect_failure="true"> + <param name="compound_txt" value="compounds_pos_old_format.txt" /> + <param name="peaklist_frag_tsv" value="peaklist_fragments.tsv" /> + <param name="peaklist_preco_tsv" value="peaklist_precursors.csv" /> + <assert_stderr> + <has_line line="Error: Some columns are missing: compound_name, rtsec, inchikey" /> + </assert_stderr> + </test> </tests> <help><![CDATA[ -.. class:: infomark -**Authors** Jean-Francois Martin (jean-francois.martin@inrae.fr), Lain Pavot (lain.pavot@inrae.fr), Kevin Wagner (kevin.wagner@inrae.fr) - -.. class:: infomark - ---------------------------------------------------- - +@AUTHORS@ ============== MS2 validation @@ -261,8 +261,9 @@ Description ----------- -MS2snoop use results of msPurity to find spectra of standards listed in a compounds file. -Check the fragments and precursor using correlation of among the different scans of fragments +MS2snoop use results of msPurity to find spectra of standards listed in +a compounds file. Check the fragments and precursor using correlation of +among the different scans of fragments ----------------- Workflow position @@ -298,56 +299,22 @@ +----------------------------------------------+------------+ | Parameter : num + label | Format | +===========================+==================+============+ -| Input from msPurity Precursor | TSV | +| Input from msPurity Precursor | TSV,CSV | +----------------------------------------------+------------+ -| Input from msPurity fragment | TSV | +| Input from msPurity fragment | TSV,CSV | | Input compounds file to search in precursor | | +----------------------------------------------+------------+ -| and fragment (Name + m/z + ret Time) | TSV | +| and fragment (Name + m/z + ret Time) | TSV,CSV | +----------------------------------------------+------------+ ----------- -Parameters ----------- - -msPurity.purityA - | output TSV file - -msPurity.frag4feature - | output TSV file +@PARAMETERS@ -Compounds file - | A TSV TXT file with a list of compounds with at least 3 columns : - | col1=Name of molecule, col2=m/z, col3=retention time - -tolerance for mz(dalton) rt(seconds) to match the standard in the compounds file with the precursor MSpurity files - | tolmz <- 0.01 - | tolrt <- 20 - -relative intensity threshold - | seuil_ra = 0.05 -nb decimal for mz - | mzdecimal <- 0 +@OUTPUTS@ -r pearson correlation threshold between precursor and fragment absolute intensity - | r_threshold <- 0.85 - -fragments are kept if there are found in a minimum number of scans - | minNumberScan <- 8 ------------- -Output files ------------- +@CHANGELOG@ -compound_fragments_result.tsv - | tabular output - | Array with p rows (corresponding to the fragments for the different compounds of the compounds file) - | Last column "corvalid" is a boolean for validated fragments - -processing_file.pdf - | pdf output - | For each compound of the compounds file, Graph of the all fragments with parents (or most intense peak if parent is not detected in the fragments. At the end the pdf file a graph of the spectra with validated fragments. ]]></help> </tool>
--- a/README.md Wed Jun 22 13:07:01 2022 +0000 +++ b/README.md Wed Jul 06 10:38:39 2022 +0000 @@ -5,7 +5,7 @@ ----------- * **@name**: MS2 Snoop - * **@version**: 1.1.0 + * **@version**: 2.0.0 * **@authors**: Jean François Martin (INRAE) * **@maintainers**: Lain Pavot (PFEM - INRAE - MetaboHUB) * **@init date**: 2022, April
--- a/macros.xml Wed Jun 22 13:07:01 2022 +0000 +++ b/macros.xml Wed Jul 06 10:38:39 2022 +0000 @@ -1,5 +1,132 @@ <macros> + <token name="@AUTHORS@"> +.. class:: infomark + +**Authors** Jean-Francois Martin (jean-francois.martin@inrae.fr), Lain Pavot (lain.pavot@inrae.fr), Kevin Wagner (kevin.wagner@inrae.fr) + +.. class:: infomark + +--------------------------------------------------- + + + </token> + <token name="@PARAMETERS@"> + <![CDATA[ +---------- +Parameters +---------- + +msPurity.purityA + | output TSV file + +msPurity.frag4feature + | output TSV file + +Compounds file + | A tabulated, comma or semicolon separated values file whith + compounds. Its format is as follow: + | + | At least 4 columns: + | **compound_name**: The name of the compound + | **mz**: The m/z ratio + | **rtsec**: The retention time in seconds + | **inchikey**: The compound's inchi key + | + | An optional column can be added: + | **elemcomposition**: The elemental composition of the molecule + +tolerance for mz(dalton) rt(seconds) to match the standard in the + compounds file with the precursor MSpurity files + | tolmz <- 0.01 + | tolrt <- 20 + +relative intensity threshold + | seuil_ra = 0.05 + +nb decimal for mz + | mzdecimal <- 0 + +r pearson correlation threshold between precursor and fragment absolute + intensity + | r_threshold <- 0.85 + +fragments are kept if there are found in a minimum number of scans + | minNumberScan <- 8 + +]]> + </token> + <token name="@OUTPUTS@"> + <![CDATA[ +------------ +Output files +------------ + +compound_fragments_result.tsv + | tabular output + | Array with p rows (corresponding to the fragments for the different + compounds of the compounds file) + | Last column "corvalid" is a boolean for validated fragments + +processing_file.pdf + | pdf output + | For each compound of the compounds file, Graph of the all fragments + with parents (or most intense peak if parent is not detected in the + fragments. At the end the pdf file a graph of the spectra with + validated fragments. +]]> + </token> + <token name="@CHANGELOG@"> +-------------- +Changelog/News +-------------- + +2.0.0 + | This version is motivated by a strengthening of the quality of the + input files. + Input files that don't match the newly defined format will not be + processed anymore. Previously, MS2Snoop expected the c_name, the + mzref and the rtref to be the 1st, the 2nd and the 3rd columns + respectively, and the header was somewhat ignored in the compound + file. + | + | Now, we'd like to add some new columns, some of them are optional. + This new + format of file implies a better definition of the columns order, + names, optioning or requirement. + The exact columns name are: + | - **compound_name** [MANDATORY] ; + | - **inchikey** [MANDATORY] ; + | - **elemcomposition** [OPTIONAL] ; + | - **mz** [MANDATORY] ; + | - **rtsec** [MANDATORY]. + | + | These names can be written indiferentially in lower and/or upper + case. The new definition being incompatible with the older one, that + was more flexible, but also more error-prone. + +1.1.0 + | new feature, xml improvement (IUC) + | chore: better labels in the xml parameter fields + | feat: add support for tab, comma and semicolon separated values + input files. + | chore: add some tests in an external macro.xml file + + +1.0.1 + | Bug fix, new parameters and some improvement in the xml. + | fix: the program crashed when there were no result on the first + iteration. Fixed in the main loop. + | chore: the xml matches better the IUC recommendations + | chore: add a --debug and a --verbose option to the tool. + +1.0.0 + | First version, published on the toolshed. + + </token> + + <token name="@TOOL_VERSION@">2.0.0</token> + <token name="@VERSION_SUFFIX@">0</token> <xml name="has_smol_stdout"> <has_line line="processing 2-diethylamino-6-methyl pyrimidin-4-ol one " />
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/planemo_retest.sh Wed Jul 06 10:38:39 2022 +0000 @@ -0,0 +1,5 @@ +#!/bin/sh + +export TEST_FLAGS=--failed + +./planemo_test.sh ;
--- a/test-data/compound_fragments_result.txt Wed Jun 22 13:07:01 2022 +0000 +++ b/test-data/compound_fragments_result.txt Wed Jul 06 10:38:39 2022 +0000 @@ -1,1385 +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 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-0.096686341821556 521.926541329 0.00701480384047927 FALSE -"Chlorfenvinphos" "6" 271 -0.29431709758827 286.086881162 0.00384506859447277 FALSE -"Chlorfenvinphos" "6" 277 -0.244117217731705 7365.76094096 0.0989973953137751 FALSE -"Chlorfenvinphos" "6" 287 -0.285814972272172 1436.521243097 0.0193071513614688 FALSE -"Chlorfenvinphos" "6" 299 0.0846894086356431 4075.071828875 0.054769833016409 TRUE -"Chlorfenvinphos" "6" 301 0.659557765349154 184.163766389 0.00247520023115349 TRUE -"Chlorfenvinphos" "6" 303 0.432503000199826 558.96223402 0.00751257143563184 TRUE -"Chlorfenvinphos" "6" 315 -0.531353518553151 228.835577496 0.00307559888364704 FALSE -"Chlorfenvinphos" "6" 317 0.102388860009693 371.096517574 0.00498761620751847 TRUE -"Chlorfenvinphos" "6" 327 -0.0392538720434494 857.215583061 0.0115211599487992 FALSE -"Chlorfenvinphos" "6" 331 0.927142862540353 10942.34945269 0.147067506414108 TRUE -"Chlorfenvinphos" "6" 341 0.27843013514813 681.509114277 0.0091596275981267 TRUE 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0.000616663887245291 TRUE -"Hydroxy-tebuconazole" "3" 261 0.307249106849353 301.249457372 0.000706776185714076 TRUE -"Hydroxy-tebuconazole" "3" 262 -0.0664296147654578 356.3203392 0.000835980693306733 FALSE -"Hydroxy-tebuconazole" "3" 264 -0.234448577231542 1060.76663015 0.00248871682402531 FALSE -"Hydroxy-tebuconazole" "3" 266 0.442854013871549 224.958957681 0.000527787287781417 TRUE -"Hydroxy-tebuconazole" "3" 268 0.333877814717464 167.482578998 0.00039293912556858 TRUE -"Hydroxy-tebuconazole" "3" 276 0.814390714374443 472.387895585 0.00110829250260451 TRUE -"Hydroxy-tebuconazole" "3" 278 0.275231308762053 379.986748698 0.000891505621983662 TRUE -"Hydroxy-tebuconazole" "3" 280 0.650641022624376 416.402436187 0.000976942259540319 TRUE -"Hydroxy-tebuconazole" "3" 282 0.782140125615591 155.801819332 0.000365534320145864 TRUE -"Hydroxy-tebuconazole" "3" 288 0.702501554923525 901.789572159 0.00211573292011017 TRUE -"Hydroxy-tebuconazole" "3" 292 -0.282700274468723 1574.001168335 0.00369284164615631 FALSE -"Hydroxy-tebuconazole" "3" 296 -0.00403563274731662 354.472442154 0.000831645251055126 TRUE -"Hydroxy-tebuconazole" "3" 306 0.939487898745732 6832.34144213 0.0160296926875516 TRUE -"Hydroxy-tebuconazole" "3" 307 0.647420935806109 170.978830823 0.000401141854133558 TRUE -"Hydroxy-tebuconazole" "3" 324 1 426230.3448547 1 TRUE -"Hydroxy-tebuconazole" "3" 325 0.526687588803207 740.769098256 0.0017379548575044 TRUE -"Hydroxy-tebuconazole" "3" 105 0.933250800122397 148.864868642 0.000349259198550838 TRUE -"Hydroxy-tebuconazole" "3" 111 -0.136986211620653 819.476129504 0.00192261329911496 FALSE -"Hydroxy-tebuconazole" "3" 125 0.937808762193969 1183.686924417 0.00277710617910255 TRUE -"Hydroxy-tebuconazole" "3" 129 0.93947878913899 361.506768723 0.000848148830994743 TRUE -"Hydroxy-tebuconazole" "3" 130 0.688489556152789 331.007312771 0.000776592555567199 TRUE -"Hydroxy-tebuconazole" "3" 139 0.773254709339752 1538.894389073 0.00361047590264274 TRUE 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161 0.400505614578046 614.84665681 0.00118836144792821 TRUE -"Isoproturon" "2" 162 0.804730923860733 2048.22309885 0.00395875840011529 TRUE -"Isoproturon" "2" 165 0.985177338187729 41795.7801207 0.0807819205510825 TRUE -"Isoproturon" "2" 174 -0.672244697055266 2538.22496785 0.00490582271945875 FALSE -"Isoproturon" "2" 175 -0.891117335203028 41310.6113296 0.0798441974933163 FALSE -"Isoproturon" "2" 179 0.106337033555785 305.46005153 0.000590386147667693 TRUE -"Isoproturon" "2" 189 -0.557815616548336 2256.78026215 0.00436185287873026 FALSE -"Isoproturon" "2" 193 -0.457037805653279 900.73918538 0.00174092793819098 FALSE -"Isoproturon" "2" 207 1 517390.275393 1 TRUE -"Isoproturon" "2" 72 0.993086605464471 59907.1442268 0.115787147683237 TRUE -"Isoproturon" "2" 120 0.927282017838371 790.062006494 0.00152701363761405 TRUE -"Isoproturon" "2" 134 0.71269989274101 432.2311039 0.000835406315999436 TRUE -"Isoproturon" "2" 137 0.213034502535958 770.65881154 0.00148951158959186 TRUE -"Isoproturon" "2" 147 -0.543816345969317 1151.6802063 0.00222594095999428 FALSE -"Isoproturon" "2" 149 0.500520723996853 390.29506684 0.000754353310068573 TRUE -"Isoproturon" "2" 161 0.400505614578046 614.84665681 0.00118836144792821 TRUE -"Isoproturon" "2" 162 0.804730923860733 2048.22309885 0.00395875840011529 TRUE -"Isoproturon" "2" 165 0.985177338187729 41795.7801207 0.0807819205510825 TRUE -"Isoproturon" "2" 174 -0.672244697055266 2538.22496785 0.00490582271945875 FALSE -"Isoproturon" "2" 175 -0.891117335203028 41310.6113296 0.0798441974933163 FALSE -"Isoproturon" "2" 179 0.106337033555785 305.46005153 0.000590386147667693 TRUE -"Isoproturon" "2" 189 -0.557815616548336 2256.78026215 0.00436185287873026 FALSE -"Isoproturon" "2" 193 -0.457037805653279 900.73918538 0.00174092793819098 FALSE -"Isoproturon" "2" 207 1 517390.275393 1 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 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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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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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NA "8" 109 0.967088540122942 63244.728942055 0.138018305315196 TRUE +"Dichlorvos" NA NA "8" 111 0.669971084873578 362.689319128 0.000791493078068717 TRUE +"Dichlorvos" NA NA "8" 117 0.427724412537125 150.021759756 0.000327390904954265 TRUE +"Dichlorvos" NA NA "8" 119 0.352320220252662 842.015996927 0.00183752263450484 TRUE +"Dichlorvos" NA NA "8" 121 0.347913703205373 778.073791986 0.00169798223466916 TRUE +"Dichlorvos" NA NA "8" 123 0.375380270767784 270.12158084 0.000589483478548166 TRUE +"Dichlorvos" NA NA "8" 127 0.948284758535013 7147.09441171 0.0155970287980156 TRUE +"Dichlorvos" NA NA "8" 133 0.111433255667834 852.743870701 0.00186093396036062 TRUE +"Dichlorvos" NA NA "8" 135 0.0748728027193132 220.929068083 0.000482131176490902 TRUE +"Dichlorvos" NA NA "8" 137 0.453769927098964 505.667025571 0.00110351181972854 TRUE +"Dichlorvos" NA NA "8" 139 0.467524552074558 137.935647968 0.000301015510597557 TRUE +"Dichlorvos" NA NA "8" 143 0.278796612798532 266.444155698 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0.0961702542234717 389.493910798 0.000849988455926194 TRUE +"Dichlorvos" NA NA "8" 178 0.493220332481887 482.049106835 0.00105197068462459 TRUE +"Dichlorvos" NA NA "8" 179 -0.0861608852458405 2525.723908887 0.00551186066301337 FALSE +"Dichlorvos" NA NA "8" 185 0.0918293472268129 668.89163876 0.00145971517255995 TRUE +"Dichlorvos" NA NA "8" 189 -0.197479261216347 5542.6118852 0.0120955834930694 FALSE +"Dichlorvos" NA NA "8" 191 0.387244221989 1667.67687608 0.00363935366788881 TRUE +"Dichlorvos" NA NA "8" 192 0.819756995871118 124.725039958 0.000272186139988758 TRUE +"Dichlorvos" NA NA "8" 193 -0.217736800465349 3528.26782225 0.00769970167745111 FALSE +"Dichlorvos" NA NA "8" 203 -0.00105621012897679 9102.7295684 0.0198647907863461 TRUE +"Dichlorvos" NA NA "8" 204 0.224749665606753 212.49892521 0.000463734164560272 TRUE +"Dichlorvos" NA NA "8" 206 0.0812819184416861 745.68288134 0.00162729589179507 TRUE +"Dichlorvos" NA NA "8" 219 0.850573767933108 128.129454139 0.000279615557170436 TRUE 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NA "9" 211 -0.529929003540618 578.71673209 0.0105222811881886 FALSE +"TCMTB" NA NA "9" 212 -0.0150310618117631 20718.67312981 0.376708832541796 FALSE +"TCMTB" NA NA "9" 219 0.0614914753429088 123.263058663 0.00224118034169187 TRUE +"TCMTB" NA NA "9" 221 0.209076519592657 2733.66568752 0.0497037625553133 TRUE +"TCMTB" NA NA "9" 223 0.0847402042583731 543.135544781 0.0098753407471842 TRUE +"TCMTB" NA NA "9" 225 0.382588834038783 381.507453195 0.00693660382586481 TRUE +"TCMTB" NA NA "9" 239 1 27067.5244917 0.492144235645765 TRUE +"Trichlorfon (Dylox)" NA NA "4" 79 0.0521595798449914 279.873629576 0.00690652095555926 TRUE +"Trichlorfon (Dylox)" NA NA "4" 109 0.922563790701349 9640.82224867 0.237909305675332 TRUE +"Trichlorfon (Dylox)" NA NA "4" 125 -0.441808918074544 178.089407913 0.00439476284199285 FALSE +"Trichlorfon (Dylox)" NA NA "4" 127 0.769422232032552 1076.07612804 0.0265546358881489 TRUE +"Trichlorfon (Dylox)" NA NA "4" 140 0.348604833045235 1970.98268515 0.0486384988777101 TRUE +"Trichlorfon (Dylox)" NA NA "4" 145 0.820960207936605 4235.84716059 0.104529202066952 TRUE +"Trichlorfon (Dylox)" NA NA "4" 185 0.31275352450403 348.909767164 0.00861014530796692 TRUE +"Trichlorfon (Dylox)" NA NA "4" 187 -0.260474354038597 107.324927324 0.00264848767902871 FALSE +"Trichlorfon (Dylox)" NA NA "4" 197 -0.0360245652498858 2081.96281053 0.0513771869161251 FALSE +"Trichlorfon (Dylox)" NA NA "4" 199 0.34691746641912 144.142693995 0.00355705015215411 TRUE +"Trichlorfon (Dylox)" NA NA "4" 201 0.095844899247823 127.383673675 0.00314348305328139 TRUE +"Trichlorfon (Dylox)" NA NA "4" 211 0.589929547507267 156.726169586 0.00386757614917167 TRUE +"Trichlorfon (Dylox)" NA NA "4" 213 0.214402092378455 334.711538323 0.00825977158690306 TRUE +"Trichlorfon (Dylox)" NA NA "4" 215 0.177739314274526 412.352368363 0.0101757363760497 TRUE +"Trichlorfon (Dylox)" NA NA "4" 221 0.950607639404665 40523.0985871 1 TRUE +"Trichlorfon (Dylox)" NA NA "4" 225 -0.377401610724356 503.974612244 0.012436724480996 FALSE +"Trichlorfon (Dylox)" NA NA "4" 227 0.163495046198974 177.141063216 0.00437136027086513 TRUE +"Trichlorfon (Dylox)" NA NA "4" 229 0.602334206324447 1013.548554406 0.0250116252148756 TRUE +"Trichlorfon (Dylox)" NA NA "4" 239 -0.216616311827602 1313.5219316555 0.0324141533459547 FALSE +"Trichlorfon (Dylox)" NA NA "4" 257 1 25290.7478033 0.624106958379313 TRUE +"Trichlorfon (Dylox)" NA NA "4" 79 0.0521595798449914 279.873629576 0.00690652095555926 TRUE +"Trichlorfon (Dylox)" NA NA "4" 109 0.922563790701349 9640.82224867 0.237909305675332 TRUE +"Trichlorfon (Dylox)" NA NA "4" 125 -0.441808918074544 178.089407913 0.00439476284199285 FALSE +"Trichlorfon (Dylox)" NA NA "4" 127 0.769422232032552 1076.07612804 0.0265546358881489 TRUE +"Trichlorfon (Dylox)" NA NA "4" 140 0.348604833045235 1970.98268515 0.0486384988777101 TRUE +"Trichlorfon (Dylox)" NA NA "4" 145 0.820960207936605 4235.84716059 0.104529202066952 TRUE +"Trichlorfon (Dylox)" NA NA "4" 185 0.31275352450403 348.909767164 0.00861014530796692 TRUE +"Trichlorfon (Dylox)" NA NA "4" 187 -0.260474354038597 107.324927324 0.00264848767902871 FALSE +"Trichlorfon (Dylox)" NA NA "4" 197 -0.0360245652498858 2081.96281053 0.0513771869161251 FALSE +"Trichlorfon (Dylox)" NA NA "4" 199 0.34691746641912 144.142693995 0.00355705015215411 TRUE +"Trichlorfon (Dylox)" NA NA "4" 201 0.095844899247823 127.383673675 0.00314348305328139 TRUE +"Trichlorfon (Dylox)" NA NA "4" 211 0.589929547507267 156.726169586 0.00386757614917167 TRUE +"Trichlorfon (Dylox)" NA NA "4" 213 0.214402092378455 334.711538323 0.00825977158690306 TRUE +"Trichlorfon (Dylox)" NA NA "4" 215 0.177739314274526 412.352368363 0.0101757363760497 TRUE +"Trichlorfon (Dylox)" NA NA "4" 221 0.950607639404665 40523.0985871 1 TRUE +"Trichlorfon (Dylox)" NA NA "4" 225 -0.377401610724356 503.974612244 0.012436724480996 FALSE +"Trichlorfon (Dylox)" NA NA "4" 227 0.163495046198974 177.141063216 0.00437136027086513 TRUE +"Trichlorfon (Dylox)" NA NA "4" 229 0.602334206324447 1013.548554406 0.0250116252148756 TRUE +"Trichlorfon (Dylox)" NA NA "4" 239 -0.216616311827602 1313.5219316555 0.0324141533459547 FALSE +"Trichlorfon (Dylox)" NA NA "4" 257 1 25290.7478033 0.624106958379313 TRUE
--- a/test-data/compounds_pos.csv Wed Jun 22 13:07:01 2022 +0000 +++ b/test-data/compounds_pos.csv Wed Jul 06 10:38:39 2022 +0000 @@ -1,33 +1,33 @@ -Compounds,mz,rt -2-diethylamino-6-methyl pyrimidin-4-ol one,182.12879,345.0 -5-hydroxy-thiabendazole,218.03826,315.0 -acetamiprid-N-desmethyl,209.05885,526.2 -Acetochlor,270.12554,1158.6 -Avermectin B1a (Abamectin),895.49221,1663.8 -Benzophenone-3 (Oxybenzone),229.08592,1178.4 -Butocarboxim,191.0849,1267.8 -Carbendazim,192.07676,339.0 -Cefoperazone,646.1497,1755.0 -Chlorfenvinphos,358.97681,1255.8 -Chlormequat,122.0737,54.0 -Desisopropylatrazine,174.0541,399.0 -Dichlorvos,220.9532,763.2 -Dimethyldithiophosphate,158.96979,615.0 -Emamectin B1a,886.5311,1663.8 -Fluopyram,397.05369,1161.0 -Hydroxy-tebuconazole,324.14733,1098.6 -Isoproturon,207.14919,936.0 -Ivermectin B1a ,897.4971,1650.0 -Malathion dicarboxilic acid,274.98075,574.8 -Methamidophos,142.0086,139.2 -Metolachlor,284.14119,1158.0 -"N,N-diethyl-m-toluamide ou DEET",192.13829,945.0 -Nigericin,747.4654,1663.8 -Omethoate,214.02975,237.0 -Prochloraz,376.03809,1271.4 -p-Toluenesulfonamide,172.04323,393.0 -Rifaximin,786.3596,1183.2 -Spinosad A (Spinosyn A),732.4681,1212.0 -TCMTB,238.9766,1032.0 -Trichlorfon (Dylox),256.9299,444.0 -Tylosin,916.5264,909.0 +Compound_name,mz,rtsec,inchikey,elemcomposition +2-diethylamino-6-methyl pyrimidin-4-ol one,182.12879,345.0,, +5-hydroxy-thiabendazole,218.03826,315.0,, +acetamiprid-N-desmethyl,209.05885,526.2,, +Acetochlor,270.12554,1158.6,, +Avermectin B1a (Abamectin),895.49221,1663.8,, +Benzophenone-3 (Oxybenzone),229.08592,1178.4,, +Butocarboxim,191.0849,1267.8,, +Carbendazim,192.07676,339.0,, +Cefoperazone,646.1497,1755.0,, +Chlorfenvinphos,358.97681,1255.8,, +Chlormequat,122.0737,54.0,, +Desisopropylatrazine,174.0541,399.0,, +Dichlorvos,220.9532,763.2,, +Dimethyldithiophosphate,158.96979,615.0,, +Emamectin B1a,886.5311,1663.8,, +Fluopyram,397.05369,1161.0,, +Hydroxy-tebuconazole,324.14733,1098.6,, +Isoproturon,207.14919,936.0,, +Ivermectin B1a ,897.4971,1650.0,, +Malathion dicarboxilic acid,274.98075,574.8,, +Methamidophos,142.0086,139.2,, +Metolachlor,284.14119,1158.0,, +"N,N-diethyl-m-toluamide ou DEET",192.13829,945.0,, +Nigericin,747.4654,1663.8,, +Omethoate,214.02975,237.0,, +Prochloraz,376.03809,1271.4,, +p-Toluenesulfonamide,172.04323,393.0,, +Rifaximin,786.3596,1183.2,, +Spinosad A (Spinosyn A),732.4681,1212.0,, +TCMTB,238.9766,1032.0,, +Trichlorfon (Dylox),256.9299,444.0,, +Tylosin,916.5264,909.0,,
--- a/test-data/compounds_pos.txt Wed Jun 22 13:07:01 2022 +0000 +++ b/test-data/compounds_pos.txt Wed Jul 06 10:38:39 2022 +0000 @@ -1,33 +1,33 @@ -Compounds mz rt -2-diethylamino-6-methyl pyrimidin-4-ol one 182.12879 345.0 -5-hydroxy-thiabendazole 218.03826 315.0 -acetamiprid-N-desmethyl 209.05885 526.2 -Acetochlor 270.12554 1158.6 -Avermectin B1a (Abamectin) 895.49221 1663.8 -Benzophenone-3 (Oxybenzone) 229.08592 1178.4 -Butocarboxim 191.0849 1267.8 -Carbendazim 192.07676 339.0 -Cefoperazone 646.1497 1755.0 -Chlorfenvinphos 358.97681 1255.8 -Chlormequat 122.0737 54.0 -Desisopropylatrazine 174.0541 399.0 -Dichlorvos 220.9532 763.2 -Dimethyldithiophosphate 158.96979 615.0 -Emamectin B1a 886.5311 1663.8 -Fluopyram 397.05369 1161.0 -Hydroxy-tebuconazole 324.14733 1098.6 -Isoproturon 207.14919 936.0 -Ivermectin B1a 897.4971 1650.0 -Malathion dicarboxilic acid 274.98075 574.8 -Methamidophos 142.0086 139.2 -Metolachlor 284.14119 1158.0 -N,N-diethyl-m-toluamide ou DEET 192.13829 945.0 -Nigericin 747.4654 1663.8 -Omethoate 214.02975 237.0 -Prochloraz 376.03809 1271.4 -p-Toluenesulfonamide 172.04323 393.0 -Rifaximin 786.3596 1183.2 -Spinosad A (Spinosyn A) 732.4681 1212.0 -TCMTB 238.9766 1032.0 -Trichlorfon (Dylox) 256.9299 444.0 -Tylosin 916.5264 909.0 +Compound_name mz rtsec inchikey elemcomposition +2-diethylamino-6-methyl pyrimidin-4-ol one 182.12879 345.0 +5-hydroxy-thiabendazole 218.03826 315.0 +acetamiprid-N-desmethyl 209.05885 526.2 +Acetochlor 270.12554 1158.6 +Avermectin B1a (Abamectin) 895.49221 1663.8 +Benzophenone-3 (Oxybenzone) 229.08592 1178.4 +Butocarboxim 191.0849 1267.8 +Carbendazim 192.07676 339.0 +Cefoperazone 646.1497 1755.0 +Chlorfenvinphos 358.97681 1255.8 +Chlormequat 122.0737 54.0 +Desisopropylatrazine 174.0541 399.0 +Dichlorvos 220.9532 763.2 +Dimethyldithiophosphate 158.96979 615.0 +Emamectin B1a 886.5311 1663.8 +Fluopyram 397.05369 1161.0 +Hydroxy-tebuconazole 324.14733 1098.6 +Isoproturon 207.14919 936.0 +Ivermectin B1a 897.4971 1650.0 +Malathion dicarboxilic acid 274.98075 574.8 +Methamidophos 142.0086 139.2 +Metolachlor 284.14119 1158.0 +N,N-diethyl-m-toluamide ou DEET 192.13829 945.0 +Nigericin 747.4654 1663.8 +Omethoate 214.02975 237.0 +Prochloraz 376.03809 1271.4 +p-Toluenesulfonamide 172.04323 393.0 +Rifaximin 786.3596 1183.2 +Spinosad A (Spinosyn A) 732.4681 1212.0 +TCMTB 238.9766 1032.0 +Trichlorfon (Dylox) 256.9299 444.0 +Tylosin 916.5264 909.0
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/compounds_pos_old_format.txt Wed Jul 06 10:38:39 2022 +0000 @@ -0,0 +1,33 @@ +Compounds mz rt +2-diethylamino-6-methyl pyrimidin-4-ol one 182.12879 345.0 +5-hydroxy-thiabendazole 218.03826 315.0 +acetamiprid-N-desmethyl 209.05885 526.2 +Acetochlor 270.12554 1158.6 +Avermectin B1a (Abamectin) 895.49221 1663.8 +Benzophenone-3 (Oxybenzone) 229.08592 1178.4 +Butocarboxim 191.0849 1267.8 +Carbendazim 192.07676 339.0 +Cefoperazone 646.1497 1755.0 +Chlorfenvinphos 358.97681 1255.8 +Chlormequat 122.0737 54.0 +Desisopropylatrazine 174.0541 399.0 +Dichlorvos 220.9532 763.2 +Dimethyldithiophosphate 158.96979 615.0 +Emamectin B1a 886.5311 1663.8 +Fluopyram 397.05369 1161.0 +Hydroxy-tebuconazole 324.14733 1098.6 +Isoproturon 207.14919 936.0 +Ivermectin B1a 897.4971 1650.0 +Malathion dicarboxilic acid 274.98075 574.8 +Methamidophos 142.0086 139.2 +Metolachlor 284.14119 1158.0 +N,N-diethyl-m-toluamide ou DEET 192.13829 945.0 +Nigericin 747.4654 1663.8 +Omethoate 214.02975 237.0 +Prochloraz 376.03809 1271.4 +p-Toluenesulfonamide 172.04323 393.0 +Rifaximin 786.3596 1183.2 +Spinosad A (Spinosyn A) 732.4681 1212.0 +TCMTB 238.9766 1032.0 +Trichlorfon (Dylox) 256.9299 444.0 +Tylosin 916.5264 909.0