# HG changeset patch
# User workflow4metabolomics
# Date 1657103919 0
# Node ID 85600121396653982cbb04903c6061cb5f414a5a
# Parent  c68c9486566702051f59c78a5cdf26d1a8f7c49a
planemo upload commit 53543b5d911fc1f2d204f314a4d2aaf93a8c7715

diff -r c68c94865667 -r 856001213966 MS2snoop.R
--- 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)
 
diff -r c68c94865667 -r 856001213966 MS2snoop.xml
--- 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>
diff -r c68c94865667 -r 856001213966 README.md
--- 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
diff -r c68c94865667 -r 856001213966 macros.xml
--- 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 " />
diff -r c68c94865667 -r 856001213966 planemo_retest.sh
--- /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 ;
diff -r c68c94865667 -r 856001213966 test-data/compound_fragments_result.txt
--- 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
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-"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
-"Chlorfenvinphos"	"6"	359	1	70775.23458992	0.951234221865785	TRUE
-"Chlorfenvinphos"	"6"	360	0.211699399531209	336.06626725	0.0045168021847634	TRUE
-"Chlormequat"	"3"	104	0.258848039085982	1344.00603488	0.0035075545862099	TRUE
-"Chlormequat"	"3"	122	1	383174.65968	1	TRUE
-"Chlormequat"	"3"	104	0.258848039085982	1344.00603488	0.0035075545862099	TRUE
-"Chlormequat"	"3"	122	1	383174.65968	1	TRUE
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-"Chlormequat"	"7"	122	1	37880.9293202	1	TRUE
-"Desisopropylatrazine"	"1"	79	-0.00233999251843864	530.25218964	0.0010623465213357	TRUE
-"Desisopropylatrazine"	"1"	115	0.0134526232413478	19215.13916	0.0384970333785257	TRUE
-"Desisopropylatrazine"	"1"	130	0.263395383425939	3994.6477049	0.00800317316208218	TRUE
-"Desisopropylatrazine"	"1"	132	-0.0312768712385	7326.0765379	0.0146776045005323	FALSE
-"Desisopropylatrazine"	"1"	133	0.249785689081156	9816.328859	0.0196667604950881	TRUE
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-"Desisopropylatrazine"	"1"	146	0.267964087777204	1514.5723649	0.00303440648544061	TRUE
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-"Desisopropylatrazine"	"1"	159	-0.178626327953242	56937.500976	0.114072807764298	FALSE
-"Desisopropylatrazine"	"1"	174	1	499132.98438	1	TRUE
-"Desisopropylatrazine"	"1"	79	-0.00233999251843864	530.25218964	0.0010623465213357	TRUE
-"Desisopropylatrazine"	"1"	115	0.0134526232413478	19215.13916	0.0384970333785257	TRUE
-"Desisopropylatrazine"	"1"	130	0.263395383425939	3994.6477049	0.00800317316208218	TRUE
-"Desisopropylatrazine"	"1"	132	-0.0312768712385	7326.0765379	0.0146776045005323	FALSE
-"Desisopropylatrazine"	"1"	133	0.249785689081156	9816.328859	0.0196667604950881	TRUE
-"Desisopropylatrazine"	"1"	142	-0.064738762712863	4465.0982056	0.0089457085492884	FALSE
-"Desisopropylatrazine"	"1"	146	0.267964087777204	1514.5723649	0.00303440648544061	TRUE
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-"Desisopropylatrazine"	"1"	159	-0.178626327953242	56937.500976	0.114072807764298	FALSE
-"Desisopropylatrazine"	"1"	174	1	499132.98438	1	TRUE
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-"Dichlorvos"	"8"	79	0.878900088282318	1378.256703748	0.00300775507655178	TRUE
-"Dichlorvos"	"8"	95	0.23830151975066	167.451852342	0.000365428412276191	TRUE
-"Dichlorvos"	"8"	99	0.0952811367061809	779.789044359	0.00170172541184249	TRUE
-"Dichlorvos"	"8"	105	0.421334905224525	170.538307904	0.000372163951715189	TRUE
-"Dichlorvos"	"8"	107	0.259129043686515	193.227040286	0.000421677333233239	TRUE
-"Dichlorvos"	"8"	109	0.967088540122942	63244.728942055	0.138018305315196	TRUE
-"Dichlorvos"	"8"	111	0.669971084873578	362.689319128	0.000791493078068717	TRUE
-"Dichlorvos"	"8"	117	0.427724412537125	150.021759756	0.000327390904954265	TRUE
-"Dichlorvos"	"8"	119	0.352320220252662	842.015996927	0.00183752263450484	TRUE
-"Dichlorvos"	"8"	121	0.347913703205373	778.073791986	0.00169798223466916	TRUE
-"Dichlorvos"	"8"	123	0.375380270767784	270.12158084	0.000589483478548166	TRUE
-"Dichlorvos"	"8"	127	0.948284758535013	7147.09441171	0.0155970287980156	TRUE
-"Dichlorvos"	"8"	133	0.111433255667834	852.743870701	0.00186093396036062	TRUE
-"Dichlorvos"	"8"	135	0.0748728027193132	220.929068083	0.000482131176490902	TRUE
-"Dichlorvos"	"8"	137	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
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-"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
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-"Dichlorvos"	"8"	191	0.387244221989	1667.67687608	0.00363935366788881	TRUE
-"Dichlorvos"	"8"	192	0.819756995871118	124.725039958	0.000272186139988758	TRUE
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-"Dichlorvos"	"8"	203	-0.00105621012897679	9102.7295684	0.0198647907863461	TRUE
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-"Dichlorvos"	"8"	206	0.0812819184416861	745.68288134	0.00162729589179507	TRUE
-"Dichlorvos"	"8"	219	0.850573767933108	128.129454139	0.000279615557170436	TRUE
-"Dichlorvos"	"8"	221	1	458234.353752	1	TRUE
-"Dichlorvos"	"8"	222	0.129303934081555	360.408204103	0.000786515024794618	TRUE
-"Dichlorvos"	"8"	77	0.673126587009387	741.86317154	0.00161896017936163	TRUE
-"Dichlorvos"	"8"	79	0.878900088282318	1378.256703748	0.00300775507655178	TRUE
-"Dichlorvos"	"8"	95	0.23830151975066	167.451852342	0.000365428412276191	TRUE
-"Dichlorvos"	"8"	99	0.0952811367061809	779.789044359	0.00170172541184249	TRUE
-"Dichlorvos"	"8"	105	0.421334905224525	170.538307904	0.000372163951715189	TRUE
-"Dichlorvos"	"8"	107	0.259129043686515	193.227040286	0.000421677333233239	TRUE
-"Dichlorvos"	"8"	109	0.967088540122942	63244.728942055	0.138018305315196	TRUE
-"Dichlorvos"	"8"	111	0.669971084873578	362.689319128	0.000791493078068717	TRUE
-"Dichlorvos"	"8"	117	0.427724412537125	150.021759756	0.000327390904954265	TRUE
-"Dichlorvos"	"8"	119	0.352320220252662	842.015996927	0.00183752263450484	TRUE
-"Dichlorvos"	"8"	121	0.347913703205373	778.073791986	0.00169798223466916	TRUE
-"Dichlorvos"	"8"	123	0.375380270767784	270.12158084	0.000589483478548166	TRUE
-"Dichlorvos"	"8"	127	0.948284758535013	7147.09441171	0.0155970287980156	TRUE
-"Dichlorvos"	"8"	133	0.111433255667834	852.743870701	0.00186093396036062	TRUE
-"Dichlorvos"	"8"	135	0.0748728027193132	220.929068083	0.000482131176490902	TRUE
-"Dichlorvos"	"8"	137	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
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-"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
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-"Dichlorvos"	"8"	175	0.149156761794573	7231.4122008	0.015781034620363	TRUE
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-"Dichlorvos"	"8"	177	0.0961702542234717	389.493910798	0.000849988455926194	TRUE
-"Dichlorvos"	"8"	178	0.493220332481887	482.049106835	0.00105197068462459	TRUE
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-"Dichlorvos"	"8"	191	0.387244221989	1667.67687608	0.00363935366788881	TRUE
-"Dichlorvos"	"8"	192	0.819756995871118	124.725039958	0.000272186139988758	TRUE
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-"Dichlorvos"	"8"	203	-0.00105621012897679	9102.7295684	0.0198647907863461	TRUE
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-"Dichlorvos"	"8"	206	0.0812819184416861	745.68288134	0.00162729589179507	TRUE
-"Dichlorvos"	"8"	219	0.850573767933108	128.129454139	0.000279615557170436	TRUE
-"Dichlorvos"	"8"	221	1	458234.353752	1	TRUE
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-"Fluopyram"	"2"	172	0.93623116209915	4358.1586747	0.00377695219022824	TRUE
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-"Fluopyram"	"2"	209	0.479662731083597	434.75375842	0.000376774753431255	TRUE
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-"Fluopyram"	"2"	295	0.556087836877115	396.002507198	0.000343191390799996	TRUE
-"Fluopyram"	"2"	297	0.269891270141561	261.36091041	0.000226505672853008	TRUE
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-"Fluopyram"	"2"	295	0.556087836877115	396.002507198	0.000343191390799996	TRUE
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-"Fluopyram"	"2"	353	0.73819712073071	219.68107702	0.000190384285413725	TRUE
-"Fluopyram"	"2"	355	0.558938657015514	404.386810763	0.0003504575589405	TRUE
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-"Fluopyram"	"2"	361	0.552153478272702	857.635546693	0.000743260789310912	TRUE
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-"Fluopyram"	"2"	377	0.95522089194523	6353.409628619	0.00550611535819805	TRUE
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-"Fluopyram"	"2"	383	0.514484227137365	296.36061955	0.000256837801157807	TRUE
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-"Hydroxy-tebuconazole"	"3"	237	0.819617372910582	1804.698136231	0.00423409116224753	TRUE
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-"Hydroxy-tebuconazole"	"3"	249	0.148844380563395	668.821608301	0.00156915530856678	TRUE
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-"Hydroxy-tebuconazole"	"3"	252	0.571270701114537	262.84086132	0.000616663887245291	TRUE
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-"Hydroxy-tebuconazole"	"3"	264	-0.234448577231542	1060.76663015	0.00248871682402531	FALSE
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-"Hydroxy-tebuconazole"	"3"	296	-0.00403563274731662	354.472442154	0.000831645251055126	TRUE
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-"Hydroxy-tebuconazole"	"3"	324	1	426230.3448547	1	TRUE
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-"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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-"Hydroxy-tebuconazole"	"3"	144	0.617078750669289	821.504440261	0.00192737201885766	TRUE
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-"Hydroxy-tebuconazole"	"3"	163	0.943479253411026	4190.003754782	0.00983037412836093	TRUE
-"Hydroxy-tebuconazole"	"3"	165	0.974027692942281	11141.070391724	0.0261386138415883	TRUE
-"Hydroxy-tebuconazole"	"3"	177	0.976181868104272	5276.840125508	0.0123802544544473	TRUE
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-"Hydroxy-tebuconazole"	"3"	183	0.629817289150805	328.86962314	0.000771577216662296	TRUE
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-"Hydroxy-tebuconazole"	"3"	193	0.834581905027916	786.770006146	0.00184587985262806	TRUE
-"Hydroxy-tebuconazole"	"3"	207	0.912806973260801	1817.33848199	0.00426374729985384	TRUE
-"Hydroxy-tebuconazole"	"3"	213	0.533276651096227	209.824030864	0.000492278490719679	TRUE
-"Hydroxy-tebuconazole"	"3"	219	0.973387546070147	5785.704654759	0.0135741265834354	TRUE
-"Hydroxy-tebuconazole"	"3"	225	0.158710766132164	598.46658039	0.00140409191324474	TRUE
-"Hydroxy-tebuconazole"	"3"	234	0.533892369953371	498.037124195	0.00116846942083577	TRUE
-"Hydroxy-tebuconazole"	"3"	236	0.757916887845443	401.455109619	0.000941873600660352	TRUE
-"Hydroxy-tebuconazole"	"3"	237	0.819617372910582	1804.698136231	0.00423409116224753	TRUE
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-"Hydroxy-tebuconazole"	"3"	324	1	426230.3448547	1	TRUE
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-"Isoproturon"	"2"	137	0.213034502535958	770.65881154	0.00148951158959186	TRUE
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-"Isoproturon"	"2"	162	0.804730923860733	2048.22309885	0.00395875840011529	TRUE
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-"Isoproturon"	"2"	179	0.106337033555785	305.46005153	0.000590386147667693	TRUE
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-"Isoproturon"	"2"	120	0.927282017838371	790.062006494	0.00152701363761405	TRUE
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-"Isoproturon"	"2"	149	0.500520723996853	390.29506684	0.000754353310068573	TRUE
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-"Malathion dicarboxilic acid"	"5"	105	0.592401757892981	89.451040273	0.00445389525494049	TRUE
-"Malathion dicarboxilic acid"	"5"	111	0.238541386362055	129.625732421	0.00645425064690212	TRUE
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-"Malathion dicarboxilic acid"	"5"	127	-0.120496404762161	251.457530026	0.0125204301300888	FALSE
-"Malathion dicarboxilic acid"	"5"	133	-0.00480587756063445	106.381536014	0.00529688885696561	TRUE
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-"Malathion dicarboxilic acid"	"5"	143	-0.131857430656449	2027.15360119	0.100934877647263	FALSE
-"Malathion dicarboxilic acid"	"5"	145	-0.00327881805976476	340.208190446	0.0169394524702548	TRUE
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-"Malathion dicarboxilic acid"	"5"	157	0.0930278278084389	283.279369826	0.014104885054885	TRUE
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-"Malathion dicarboxilic acid"	"5"	185	0.435155306012117	212.018755439	0.0105567171262197	TRUE
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-"Malathion dicarboxilic acid"	"5"	199	0.150914124088504	276.667024113	0.0137756469028716	TRUE
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-"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
-"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
-"Methamidophos"	"10"	94	0.976908842717177	9354.73397623	0.0482149771671354	TRUE
-"Methamidophos"	"10"	100	0.513584871583348	164.780854231	0.000849292469942643	TRUE
-"Methamidophos"	"10"	110	0.284212959905891	434.336410282	0.0022386013496283	TRUE
-"Methamidophos"	"10"	112	0.703154152581651	915.166019881	0.00471683201946947	TRUE
-"Methamidophos"	"10"	114	-0.0808744594898649	205.122636803	0.00105721694225077	FALSE
-"Methamidophos"	"10"	124	-0.178837358040908	522.942952646	0.00269528589328229	FALSE
-"Methamidophos"	"10"	125	0.944616104231969	4800.928386691	0.0247443329904978	TRUE
-"Methamidophos"	"10"	142	1	194021.3295923	1	TRUE
-"Methamidophos"	"10"	143	0.462998313752461	215.166582594	0.0011089841670817	TRUE
-"Methamidophos"	"10"	94	0.976908842717177	9354.73397623	0.0482149771671354	TRUE
-"Methamidophos"	"10"	100	0.513584871583348	164.780854231	0.000849292469942643	TRUE
-"Methamidophos"	"10"	110	0.284212959905891	434.336410282	0.0022386013496283	TRUE
-"Methamidophos"	"10"	112	0.703154152581651	915.166019881	0.00471683201946947	TRUE
-"Methamidophos"	"10"	114	-0.0808744594898649	205.122636803	0.00105721694225077	FALSE
-"Methamidophos"	"10"	124	-0.178837358040908	522.942952646	0.00269528589328229	FALSE
-"Methamidophos"	"10"	125	0.944616104231969	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
-"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"	"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	0.318506076968014	5745.2918091	0.00540277385870641	TRUE
-"N,N-diethyl-m-toluamide ou DEET"	"1"	160	-0.60812844929883	81418.296387	0.076564369218524	FALSE
-"N,N-diethyl-m-toluamide ou DEET"	"1"	174	-0.0254778159834255	6464.1887357	0.00607881219604324	FALSE
-"N,N-diethyl-m-toluamide ou DEET"	"1"	178	0.189033868824133	1156.2770652	0.00108734311656538	TRUE
-"N,N-diethyl-m-toluamide ou DEET"	"1"	192	1	1063396.68462	1	TRUE
-"N,N-diethyl-m-toluamide ou DEET"	"1"	193	0.843516913487705	669.860601479	0.000629925418394897	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	0.318506076968014	5745.2918091	0.00540277385870641	TRUE
-"N,N-diethyl-m-toluamide ou DEET"	"1"	160	-0.60812844929883	81418.296387	0.076564369218524	FALSE
-"N,N-diethyl-m-toluamide ou DEET"	"1"	174	-0.0254778159834255	6464.1887357	0.00607881219604324	FALSE
-"N,N-diethyl-m-toluamide ou DEET"	"1"	178	0.189033868824133	1156.2770652	0.00108734311656538	TRUE
-"N,N-diethyl-m-toluamide ou DEET"	"1"	192	1	1063396.68462	1	TRUE
-"N,N-diethyl-m-toluamide ou DEET"	"1"	193	0.843516913487705	669.860601479	0.000629925418394897	TRUE
-"Nigericin"	"8"	303	0.69388156788724	256.771903521	2.6267948084131e-05	TRUE
-"Nigericin"	"8"	345	0.488441108859454	170.187350269	1.74102867959473e-05	TRUE
-"Nigericin"	"8"	361	-0.298158261851774	270.481686601	2.76704686296107e-05	FALSE
-"Nigericin"	"8"	377	0.921913240362568	212.930380819	2.17829291764015e-05	TRUE
-"Nigericin"	"8"	399	-0.00219607480717936	155.459186543	1.59035851871495e-05	TRUE
-"Nigericin"	"8"	419	-0.128312924215981	334.087566385	3.41773953030539e-05	FALSE
-"Nigericin"	"8"	485	-0.153312907002539	192.458596704	1.96886511228122e-05	FALSE
-"Nigericin"	"8"	491	-0.422922944471844	124.569573874	1.27435558739663e-05	FALSE
-"Nigericin"	"8"	501	0.330721867433802	1962.279740704	0.000200742611043264	TRUE
-"Nigericin"	"8"	502	0.746783956260905	200.27525187	2.04883004975159e-05	TRUE
-"Nigericin"	"8"	507	-0.354836880533629	218.69433498	2.23725857805091e-05	FALSE
-"Nigericin"	"8"	509	-0.728921794848418	199.1876421	2.03770372456477e-05	FALSE
-"Nigericin"	"8"	523	0.0880948030696946	240.14782524	2.45672930699186e-05	TRUE
-"Nigericin"	"8"	525	0.117962948439402	576.361316696	5.89621720175225e-05	TRUE
-"Nigericin"	"8"	559	0.84810344800213	103.529180519	1.05911086913109e-05	TRUE
-"Nigericin"	"8"	567	-0.752351991905382	249.41364288	2.55151927948768e-05	FALSE
-"Nigericin"	"8"	568	-0.532840101817629	259.228322029	2.65192414419954e-05	FALSE
-"Nigericin"	"8"	573	0.244836394250901	221.88957263	2.26994608612938e-05	TRUE
-"Nigericin"	"8"	580	0.992118727855313	194.64446546	1.99122670489084e-05	TRUE
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-"Nigericin"	"8"	589	-0.259152968299446	295.832520469	3.0263876937929e-05	FALSE
-"Nigericin"	"8"	597	-0.0565070203738975	733.689611459	7.50569683029789e-05	FALSE
-"Nigericin"	"8"	599	0.972283168725802	643.235493679	6.58034478154985e-05	TRUE
-"Nigericin"	"8"	605	0.429575707714564	667.355635634	6.82709554671057e-05	TRUE
-"Nigericin"	"8"	607	0.386766245051255	160.19072342	1.63876247699032e-05	TRUE
-"Nigericin"	"8"	641	-0.367379921280677	128.127842899	1.31075693222306e-05	FALSE
-"Nigericin"	"8"	643	-0.327136371457191	200.36151887	2.04971256728809e-05	FALSE
-"Nigericin"	"8"	649	0.0943387745709055	318.911627299	3.26248859569277e-05	TRUE
-"Nigericin"	"8"	659	-0.44098780723767	191.511249542	1.95917368353539e-05	FALSE
-"Nigericin"	"8"	662	0.545210082812083	564.714775576	5.77707225898213e-05	TRUE
-"Nigericin"	"8"	663	0.781327728555262	298.1920786	3.05052614104381e-05	TRUE
-"Nigericin"	"8"	665	0.175836851592496	7548.058466541	0.000772171741597377	TRUE
-"Nigericin"	"8"	666	0.677134729766668	281.057827949	2.87524154004613e-05	TRUE
-"Nigericin"	"8"	669	0.492874926182605	356.941339497	3.65153525226741e-05	TRUE
-"Nigericin"	"8"	673	0.468263078612871	302.894679066	3.09863407777965e-05	TRUE
-"Nigericin"	"8"	686	0.979254974248858	2607.612306107	0.000266760590785424	TRUE
-"Nigericin"	"8"	687	0.115882523363508	3219.00846012	0.00032930685154147	TRUE
-"Nigericin"	"8"	688	-0.0312413984218769	432.271391383	4.4221670328409e-05	FALSE
-"Nigericin"	"8"	689	0.303565798366849	331.674744123	3.39305618721164e-05	TRUE
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-"Trichlorfon (Dylox)"	"4"	109	0.922563790701349	9640.82224867	0.237909305675332	TRUE
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-"Trichlorfon (Dylox)"	"4"	127	0.769422232032552	1076.07612804	0.0265546358881489	TRUE
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-"Trichlorfon (Dylox)"	"4"	213	0.214402092378455	334.711538323	0.00825977158690306	TRUE
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+"Malathion dicarboxilic acid"	NA	NA	"5"	245	-0.230543139716182	369.79291249	0.0184125181017819	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	247	-0.0791167715438849	453.035788533	0.0225572999789294	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	257	0.106470337603423	20083.7772675	1	TRUE
+"Malathion dicarboxilic acid"	NA	NA	"5"	261	0.355868386838636	138.486630433	0.00689544743443765	TRUE
+"Malathion dicarboxilic acid"	NA	NA	"5"	275	1	7538.973325	0.375376266356017	TRUE
+"Malathion dicarboxilic acid"	NA	NA	"5"	99	0.0390122357382497	146.313006405	0.00728513388971739	TRUE
+"Malathion dicarboxilic acid"	NA	NA	"5"	101	-0.00307888841729598	435.762945656	0.0216972604232751	TRUE
+"Malathion dicarboxilic acid"	NA	NA	"5"	105	0.592401757892981	89.451040273	0.00445389525494049	TRUE
+"Malathion dicarboxilic acid"	NA	NA	"5"	111	0.238541386362055	129.625732421	0.00645425064690212	TRUE
+"Malathion dicarboxilic acid"	NA	NA	"5"	113	-0.181700362244182	214.697242755	0.0106900828412605	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	115	-0.231992590984375	169.733005041	0.00845124912412097	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	125	-0.250900317999769	976.859200016	0.0486392169662613	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	127	-0.120496404762161	251.457530026	0.0125204301300888	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	133	-0.00480587756063445	106.381536014	0.00529688885696561	TRUE
+"Malathion dicarboxilic acid"	NA	NA	"5"	135	-0.090209154235706	265.367501262	0.0132130274961485	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	143	-0.131857430656449	2027.15360119	0.100934877647263	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	145	-0.00327881805976476	340.208190446	0.0169394524702548	TRUE
+"Malathion dicarboxilic acid"	NA	NA	"5"	155	-0.103996527690727	89.39838505	0.00445127347606401	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	157	0.0930278278084389	283.279369826	0.014104885054885	TRUE
+"Malathion dicarboxilic acid"	NA	NA	"5"	159	-0.0612368257690917	11570.4075283	0.576107142306516	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	171	-0.19710660695736	343.725625045	0.0171145905706306	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	173	0.0378284550947032	276.705667733	0.0137775710239911	TRUE
+"Malathion dicarboxilic acid"	NA	NA	"5"	174	-0.540544488822746	145.849533325	0.00726205690206577	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	175	0.184070758387235	1172.409335654	0.0583759379542223	TRUE
+"Malathion dicarboxilic acid"	NA	NA	"5"	177	-0.140789116062933	180.05658699	0.00896527503724966	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	183	-0.260101643573225	92.657263754	0.00461353770856342	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	185	0.435155306012117	212.018755439	0.0105567171262197	TRUE
+"Malathion dicarboxilic acid"	NA	NA	"5"	187	-0.0466843753550633	941.066299451	0.0468570372453718	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	189	-0.395771460619492	146.580297463	0.00729844269385517	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	190	-0.103737669048405	148.989129555	0.0074183818895511	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	193	-0.153009009646862	1596.369196382	0.0794855058946147	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	197	-0.244011968974358	179.884572989	0.00895671021407378	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	199	0.150914124088504	276.667024113	0.0137756469028716	TRUE
+"Malathion dicarboxilic acid"	NA	NA	"5"	201	-0.10556131251179	239.864170096	0.0119431801548682	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	203	-0.0442733202671276	1407.858670707	0.0700992971568763	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	205	-0.206299059029665	130.40357304	0.00649298044402344	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	213	0.034041946036616	282.143243319	0.0140483156908721	TRUE
+"Malathion dicarboxilic acid"	NA	NA	"5"	215	-0.0174569064315414	4632.372268515	0.23065244185969	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	216	0.11460473836849	152.968408575	0.00761651588431708	TRUE
+"Malathion dicarboxilic acid"	NA	NA	"5"	217	-0.0749466491463488	149.235903278	0.00743066910622917	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	219	-0.229702200918307	275.246332175	0.0137049086189782	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	229	-0.0736331507746074	508.844859597	0.0253361134621037	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	231	-0.398924747325029	548.515546309	0.027311373702427	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	233	-0.0593443075085707	5883.46527449	0.292946152316215	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	239	-0.250539714331339	289.00519777	0.0143899822190159	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	243	-0.0531886469417714	3332.41069708	0.165925495622409	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	245	-0.230543139716182	369.79291249	0.0184125181017819	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	247	-0.0791167715438849	453.035788533	0.0225572999789294	FALSE
+"Malathion dicarboxilic acid"	NA	NA	"5"	257	0.106470337603423	20083.7772675	1	TRUE
+"Malathion dicarboxilic acid"	NA	NA	"5"	261	0.355868386838636	138.486630433	0.00689544743443765	TRUE
+"Malathion dicarboxilic acid"	NA	NA	"5"	275	1	7538.973325	0.375376266356017	TRUE
+"Methamidophos"	NA	NA	"10"	94	0.976908842717177	9354.73397623	0.0482149771671354	TRUE
+"Methamidophos"	NA	NA	"10"	100	0.513584871583348	164.780854231	0.000849292469942643	TRUE
+"Methamidophos"	NA	NA	"10"	110	0.284212959905891	434.336410282	0.0022386013496283	TRUE
+"Methamidophos"	NA	NA	"10"	112	0.703154152581651	915.166019881	0.00471683201946947	TRUE
+"Methamidophos"	NA	NA	"10"	114	-0.0808744594898649	205.122636803	0.00105721694225077	FALSE
+"Methamidophos"	NA	NA	"10"	124	-0.178837358040908	522.942952646	0.00269528589328229	FALSE
+"Methamidophos"	NA	NA	"10"	125	0.944616104231969	4800.928386691	0.0247443329904978	TRUE
+"Methamidophos"	NA	NA	"10"	142	1	194021.3295923	1	TRUE
+"Methamidophos"	NA	NA	"10"	143	0.462998313752461	215.166582594	0.0011089841670817	TRUE
+"Methamidophos"	NA	NA	"10"	94	0.976908842717177	9354.73397623	0.0482149771671354	TRUE
+"Methamidophos"	NA	NA	"10"	100	0.513584871583348	164.780854231	0.000849292469942643	TRUE
+"Methamidophos"	NA	NA	"10"	110	0.284212959905891	434.336410282	0.0022386013496283	TRUE
+"Methamidophos"	NA	NA	"10"	112	0.703154152581651	915.166019881	0.00471683201946947	TRUE
+"Methamidophos"	NA	NA	"10"	114	-0.0808744594898649	205.122636803	0.00105721694225077	FALSE
+"Methamidophos"	NA	NA	"10"	124	-0.178837358040908	522.942952646	0.00269528589328229	FALSE
+"Methamidophos"	NA	NA	"10"	125	0.944616104231969	4800.928386691	0.0247443329904978	TRUE
+"Methamidophos"	NA	NA	"10"	142	1	194021.3295923	1	TRUE
+"Methamidophos"	NA	NA	"10"	143	0.462998313752461	215.166582594	0.0011089841670817	TRUE
+"Metolachlor"	NA	NA	"2"	176	0.791796112912307	995.27586705	0.00140948787866654	TRUE
+"Metolachlor"	NA	NA	"2"	196	0.390316117761383	165.330739505	0.000234137771263337	TRUE
+"Metolachlor"	NA	NA	"2"	212	0.793947617278503	3303.57566825	0.00467845148748308	TRUE
+"Metolachlor"	NA	NA	"2"	220	0.784265545338331	134.73387814	0.000190807166506454	TRUE
+"Metolachlor"	NA	NA	"2"	222	0.837765555939223	149.329081531	0.000211476573800797	TRUE
+"Metolachlor"	NA	NA	"2"	224	0.333881608192525	1240.410666011	0.0017566424106045	TRUE
+"Metolachlor"	NA	NA	"2"	238	0.0957538782410419	278.464510935	0.000394355339856714	TRUE
+"Metolachlor"	NA	NA	"2"	240	0.702714684679668	309.572997085	0.000438410496425569	TRUE
+"Metolachlor"	NA	NA	"2"	241	0.310895385493475	198.540365455	0.000281168515985718	TRUE
+"Metolachlor"	NA	NA	"2"	243	0.131240121206885	350.776814924	0.000496762440566436	TRUE
+"Metolachlor"	NA	NA	"2"	248	0.61859332075056	330.1702237165	0.000467579837542316	TRUE
+"Metolachlor"	NA	NA	"2"	252	0.917041451436126	706125.8788487	1	TRUE
+"Metolachlor"	NA	NA	"2"	253	0.855704337813672	610.27153687	0.000864253180842224	TRUE
+"Metolachlor"	NA	NA	"2"	256	0.912087870841402	160.856989391	0.000227802144361666	TRUE
+"Metolachlor"	NA	NA	"2"	266	-0.228646021214337	2686.12464523	0.00380403087564158	FALSE
+"Metolachlor"	NA	NA	"2"	267	-0.172706372060116	90.919785974	0.000128758609048913	FALSE
+"Metolachlor"	NA	NA	"2"	284	1	27717.1231987	0.0392523826543382	TRUE
+"Metolachlor"	NA	NA	"2"	285	0.516690728602645	786.727229625	0.00111414586717558	TRUE
+"Metolachlor"	NA	NA	"2"	176	0.791796112912307	995.27586705	0.00140948787866654	TRUE
+"Metolachlor"	NA	NA	"2"	196	0.390316117761383	165.330739505	0.000234137771263337	TRUE
+"Metolachlor"	NA	NA	"2"	212	0.793947617278503	3303.57566825	0.00467845148748308	TRUE
+"Metolachlor"	NA	NA	"2"	220	0.784265545338331	134.73387814	0.000190807166506454	TRUE
+"Metolachlor"	NA	NA	"2"	222	0.837765555939223	149.329081531	0.000211476573800797	TRUE
+"Metolachlor"	NA	NA	"2"	224	0.333881608192525	1240.410666011	0.0017566424106045	TRUE
+"Metolachlor"	NA	NA	"2"	238	0.0957538782410419	278.464510935	0.000394355339856714	TRUE
+"Metolachlor"	NA	NA	"2"	240	0.702714684679668	309.572997085	0.000438410496425569	TRUE
+"Metolachlor"	NA	NA	"2"	241	0.310895385493475	198.540365455	0.000281168515985718	TRUE
+"Metolachlor"	NA	NA	"2"	243	0.131240121206885	350.776814924	0.000496762440566436	TRUE
+"Metolachlor"	NA	NA	"2"	248	0.61859332075056	330.1702237165	0.000467579837542316	TRUE
+"Metolachlor"	NA	NA	"2"	252	0.917041451436126	706125.8788487	1	TRUE
+"Metolachlor"	NA	NA	"2"	253	0.855704337813672	610.27153687	0.000864253180842224	TRUE
+"Metolachlor"	NA	NA	"2"	256	0.912087870841402	160.856989391	0.000227802144361666	TRUE
+"Metolachlor"	NA	NA	"2"	266	-0.228646021214337	2686.12464523	0.00380403087564158	FALSE
+"Metolachlor"	NA	NA	"2"	267	-0.172706372060116	90.919785974	0.000128758609048913	FALSE
+"Metolachlor"	NA	NA	"2"	284	1	27717.1231987	0.0392523826543382	TRUE
+"Metolachlor"	NA	NA	"2"	285	0.516690728602645	786.727229625	0.00111414586717558	TRUE
+"Metolachlor"	NA	NA	"6"	105	0.147510907385547	67.732931137	0.000302088164521329	TRUE
+"Metolachlor"	NA	NA	"6"	212	0.56820247221881	1215.116215726	0.00541940561447594	TRUE
+"Metolachlor"	NA	NA	"6"	224	-0.111227845735124	339.173356055	0.00151270962093686	FALSE
+"Metolachlor"	NA	NA	"6"	252	0.993045070992658	224215.7723866	1	TRUE
+"Metolachlor"	NA	NA	"6"	266	-0.146787460104817	628.791106722	0.00280440176009482	FALSE
+"Metolachlor"	NA	NA	"6"	284	1	155026.670419	0.691417328802802	TRUE
+"Metolachlor"	NA	NA	"6"	285	0.118321686070868	459.575310689	0.00204970107944318	TRUE
+"N,N-diethyl-m-toluamide ou DEET"	NA	NA	"1"	72	0.831213054372806	1933.43451305	0.00181816864864583	TRUE
+"N,N-diethyl-m-toluamide ou DEET"	NA	NA	"1"	91	0.822308544953969	1277.57458017	0.00120140921882462	TRUE
+"N,N-diethyl-m-toluamide ou DEET"	NA	NA	"1"	100	0.904831380805312	4819.97843154	0.0045326250318924	TRUE
+"N,N-diethyl-m-toluamide ou DEET"	NA	NA	"1"	119	0.996276922706082	196757.537712	0.185027413154208	TRUE
+"N,N-diethyl-m-toluamide ou DEET"	NA	NA	"1"	159	0.318506076968014	5745.2918091	0.00540277385870641	TRUE
+"N,N-diethyl-m-toluamide ou DEET"	NA	NA	"1"	160	-0.60812844929883	81418.296387	0.076564369218524	FALSE
+"N,N-diethyl-m-toluamide ou DEET"	NA	NA	"1"	174	-0.0254778159834255	6464.1887357	0.00607881219604324	FALSE
+"N,N-diethyl-m-toluamide ou DEET"	NA	NA	"1"	178	0.189033868824133	1156.2770652	0.00108734311656538	TRUE
+"N,N-diethyl-m-toluamide ou DEET"	NA	NA	"1"	192	1	1063396.68462	1	TRUE
+"N,N-diethyl-m-toluamide ou DEET"	NA	NA	"1"	193	0.843516913487705	669.860601479	0.000629925418394897	TRUE
+"N,N-diethyl-m-toluamide ou DEET"	NA	NA	"1"	72	0.831213054372806	1933.43451305	0.00181816864864583	TRUE
+"N,N-diethyl-m-toluamide ou DEET"	NA	NA	"1"	91	0.822308544953969	1277.57458017	0.00120140921882462	TRUE
+"N,N-diethyl-m-toluamide ou DEET"	NA	NA	"1"	100	0.904831380805312	4819.97843154	0.0045326250318924	TRUE
+"N,N-diethyl-m-toluamide ou DEET"	NA	NA	"1"	119	0.996276922706082	196757.537712	0.185027413154208	TRUE
+"N,N-diethyl-m-toluamide ou DEET"	NA	NA	"1"	159	0.318506076968014	5745.2918091	0.00540277385870641	TRUE
+"N,N-diethyl-m-toluamide ou DEET"	NA	NA	"1"	160	-0.60812844929883	81418.296387	0.076564369218524	FALSE
+"N,N-diethyl-m-toluamide ou DEET"	NA	NA	"1"	174	-0.0254778159834255	6464.1887357	0.00607881219604324	FALSE
+"N,N-diethyl-m-toluamide ou DEET"	NA	NA	"1"	178	0.189033868824133	1156.2770652	0.00108734311656538	TRUE
+"N,N-diethyl-m-toluamide ou DEET"	NA	NA	"1"	192	1	1063396.68462	1	TRUE
+"N,N-diethyl-m-toluamide ou DEET"	NA	NA	"1"	193	0.843516913487705	669.860601479	0.000629925418394897	TRUE
+"Nigericin"	NA	NA	"8"	303	0.69388156788724	256.771903521	2.6267948084131e-05	TRUE
+"Nigericin"	NA	NA	"8"	345	0.488441108859454	170.187350269	1.74102867959473e-05	TRUE
+"Nigericin"	NA	NA	"8"	361	-0.298158261851774	270.481686601	2.76704686296107e-05	FALSE
+"Nigericin"	NA	NA	"8"	377	0.921913240362568	212.930380819	2.17829291764015e-05	TRUE
+"Nigericin"	NA	NA	"8"	399	-0.00219607480717936	155.459186543	1.59035851871495e-05	TRUE
+"Nigericin"	NA	NA	"8"	419	-0.128312924215981	334.087566385	3.41773953030539e-05	FALSE
+"Nigericin"	NA	NA	"8"	485	-0.153312907002539	192.458596704	1.96886511228122e-05	FALSE
+"Nigericin"	NA	NA	"8"	491	-0.422922944471844	124.569573874	1.27435558739663e-05	FALSE
+"Nigericin"	NA	NA	"8"	501	0.330721867433802	1962.279740704	0.000200742611043264	TRUE
+"Nigericin"	NA	NA	"8"	502	0.746783956260905	200.27525187	2.04883004975159e-05	TRUE
+"Nigericin"	NA	NA	"8"	507	-0.354836880533629	218.69433498	2.23725857805091e-05	FALSE
+"Nigericin"	NA	NA	"8"	509	-0.728921794848418	199.1876421	2.03770372456477e-05	FALSE
+"Nigericin"	NA	NA	"8"	523	0.0880948030696946	240.14782524	2.45672930699186e-05	TRUE
+"Nigericin"	NA	NA	"8"	525	0.117962948439402	576.361316696	5.89621720175225e-05	TRUE
+"Nigericin"	NA	NA	"8"	559	0.84810344800213	103.529180519	1.05911086913109e-05	TRUE
+"Nigericin"	NA	NA	"8"	567	-0.752351991905382	249.41364288	2.55151927948768e-05	FALSE
+"Nigericin"	NA	NA	"8"	568	-0.532840101817629	259.228322029	2.65192414419954e-05	FALSE
+"Nigericin"	NA	NA	"8"	573	0.244836394250901	221.88957263	2.26994608612938e-05	TRUE
+"Nigericin"	NA	NA	"8"	580	0.992118727855313	194.64446546	1.99122670489084e-05	TRUE
+"Nigericin"	NA	NA	"8"	583	-0.188987118257525	7100.821918505	0.000726419125115431	FALSE
+"Nigericin"	NA	NA	"8"	589	-0.259152968299446	295.832520469	3.0263876937929e-05	FALSE
+"Nigericin"	NA	NA	"8"	597	-0.0565070203738975	733.689611459	7.50569683029789e-05	FALSE
+"Nigericin"	NA	NA	"8"	599	0.972283168725802	643.235493679	6.58034478154985e-05	TRUE
+"Nigericin"	NA	NA	"8"	605	0.429575707714564	667.355635634	6.82709554671057e-05	TRUE
+"Nigericin"	NA	NA	"8"	607	0.386766245051255	160.19072342	1.63876247699032e-05	TRUE
+"Nigericin"	NA	NA	"8"	641	-0.367379921280677	128.127842899	1.31075693222306e-05	FALSE
+"Nigericin"	NA	NA	"8"	643	-0.327136371457191	200.36151887	2.04971256728809e-05	FALSE
+"Nigericin"	NA	NA	"8"	649	0.0943387745709055	318.911627299	3.26248859569277e-05	TRUE
+"Nigericin"	NA	NA	"8"	659	-0.44098780723767	191.511249542	1.95917368353539e-05	FALSE
+"Nigericin"	NA	NA	"8"	662	0.545210082812083	564.714775576	5.77707225898213e-05	TRUE
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+"TCMTB"	NA	NA	"9"	157	0.0235401472310745	524.488719947	0.00953630245212462	TRUE
+"TCMTB"	NA	NA	"9"	161	-0.208033920560992	241.425545684	0.00438962161768608	FALSE
+"TCMTB"	NA	NA	"9"	163	-0.101839082838135	132.498260018	0.00240909562752766	FALSE
+"TCMTB"	NA	NA	"9"	165	-0.139851929152631	231.5828352	0.00421066054463649	FALSE
+"TCMTB"	NA	NA	"9"	167	-0.146067756874238	119.464797018	0.00217211999689992	FALSE
+"TCMTB"	NA	NA	"9"	175	-0.304775982977829	383.484092949	0.00697254327282744	FALSE
+"TCMTB"	NA	NA	"9"	177	0.511849259901944	181.200629236	0.00329460661248235	TRUE
+"TCMTB"	NA	NA	"9"	179	-0.183784064101631	1750.86946875	0.0318344707391953	FALSE
+"TCMTB"	NA	NA	"9"	180	0.0824682602917446	54999.170022145	1	TRUE
+"TCMTB"	NA	NA	"9"	181	-0.186412259346711	596.373793601	0.010843323514898	FALSE
+"TCMTB"	NA	NA	"9"	183	0.22178450880952	494.953159792	0.0089992841636103	TRUE
+"TCMTB"	NA	NA	"9"	193	0.193475698040205	809.099626569	0.0147111242995707	TRUE
+"TCMTB"	NA	NA	"9"	195	-0.404056320613755	725.98131943	0.0131998595458384	FALSE
+"TCMTB"	NA	NA	"9"	196	0.174130986610192	133.296440371	0.00242360821658453	TRUE
+"TCMTB"	NA	NA	"9"	197	0.106256782096321	523.726283058	0.00952243975403857	TRUE
+"TCMTB"	NA	NA	"9"	198	-0.00716378372760408	208.4981954115	0.00379093348731535	FALSE
+"TCMTB"	NA	NA	"9"	203	-0.144194753912229	459.324955954	0.00835148886372388	FALSE
+"TCMTB"	NA	NA	"9"	206	0.325500568016324	152.820631021	0.00277859885811855	TRUE
+"TCMTB"	NA	NA	"9"	207	-0.425345150875628	3160.93913257	0.0574724878811311	FALSE
+"TCMTB"	NA	NA	"9"	209	0.212622900608598	3198.85811233	0.0581619342808629	TRUE
+"TCMTB"	NA	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
diff -r c68c94865667 -r 856001213966 test-data/compounds_pos.csv
--- 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,,
diff -r c68c94865667 -r 856001213966 test-data/compounds_pos.txt
--- 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		
diff -r c68c94865667 -r 856001213966 test-data/compounds_pos_old_format.txt
--- /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