Mercurial > repos > fgiacomoni > bih4maconda
changeset 0:de13e2c45971 draft
Init repository for bih4maconda
| author | fgiacomoni |
|---|---|
| date | Tue, 21 Jan 2020 15:49:00 -0500 |
| parents | |
| children | 2744d20c830a |
| files | Dockerfile LICENSE README README.md _template.tabular bih4maconda.pl bih4maconda.xml conf.cfg test-data/in_test01_pos.tabular test-data/in_test02_pos.tabular test-data/in_test03_neg.tabular test-data/outFull_test01.tabular test-data/outFull_test02.tabular test-data/outFull_test03.tabular test-data/outTab_test01.tabular test-data/outTab_test02.tabular test-data/outTab_test03.tabular |
| diffstat | 17 files changed, 8962 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/Dockerfile Tue Jan 21 15:49:00 2020 -0500 @@ -0,0 +1,51 @@ +FROM ubuntu:18.04 + +# set author +MAINTAINER Franck Giacomoni <franck.giacomoni.fr> + +### +### [CONTAINER CORE FUNCTIONS]: +### xxxx +### xxxx +### [NOTES] +### xxxx + +ENV PATH /opt/conda/bin:$PATH + +RUN apt-get -y update &&\ + apt-get -y install build-essential \ + cpanminus \ + gzip \ + wget \ + bzip2 \ + ca-certificates \ + libglib2.0-0 \ + libxext6 \ + libsm6 \ + libxrender1 \ + libtext-csv-perl \ + libxml-twig-perl \ + libfile-share-perl + +RUN wget --quiet https://repo.anaconda.com/archive/Anaconda3-5.3.0-Linux-x86_64.sh -O ~/anaconda.sh && \ + /bin/bash ~/anaconda.sh -b -p /opt/conda && \ + rm ~/anaconda.sh && \ + ln -s /opt/conda/etc/profile.d/conda.sh /etc/profile.d/conda.sh && \ + echo ". /opt/conda/etc/profile.d/conda.sh" >> ~/.bashrc && \ + echo "conda activate base" >> ~/.bashrc + +RUN cpan install ExtUtils::MakeMaker && \ + cpan install File::ShareDir::Install && \ + cpan install Module::Release &&\ + cpan install Archive::Zip &&\ + + apt -y install git &&\ + apt -y install python2.7 python-pip &&\ + apt -y install virtualenv &&\ + pip install "pip>=7" &&\ + pip install -U git+git://github.com/galaxyproject/planemo.git &&\ + + apt-get autoremove -y && \ + apt-get clean && \ + rm -rf /var/lib/apt/lists/* /tmp/* /var/tmp/* +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/LICENSE Tue Jan 21 15:49:00 2020 -0500 @@ -0,0 +1,519 @@ +The BiH4MaConDa module is licensed under the CeCILL 2.1 license. + + CeCILL FREE SOFTWARE LICENSE AGREEMENT + +Version 2.1 dated 2013-06-21 + + + Notice + +This Agreement is a Free Software license agreement that is the result +of discussions between its authors in order to ensure compliance with +the two main principles guiding its drafting: + + * firstly, compliance with the principles governing the distribution + of Free Software: access to source code, broad rights granted to users, + * secondly, the election of a governing law, French law, with which it + is conformant, both as regards the law of torts and intellectual + property law, and the protection that it offers to both authors and + holders of the economic rights over software. + +The authors of the CeCILL (for Ce[a] C[nrs] I[nria] L[ogiciel] L[ibre]) +license are: + +Commissariat à l'énergie atomique et aux énergies alternatives - CEA, a +public scientific, technical and industrial research establishment, +having its principal place of business at 25 rue Leblanc, immeuble Le +Ponant D, 75015 Paris, France. + +Centre National de la Recherche Scientifique - CNRS, a public scientific +and technological establishment, having its principal place of business +at 3 rue Michel-Ange, 75794 Paris cedex 16, France. + +Institut National de Recherche en Informatique et en Automatique - +Inria, a public scientific and technological establishment, having its +principal place of business at Domaine de Voluceau, Rocquencourt, BP +105, 78153 Le Chesnay cedex, France. + + + Preamble + +The purpose of this Free Software license agreement is to grant users +the right to modify and redistribute the software governed by this +license within the framework of an open source distribution model. + +The exercising of this right is conditional upon certain obligations for +users so as to preserve this status for all subsequent redistributions. + +In consideration of access to the source code and the rights to copy, +modify and redistribute granted by the license, users are provided only +with a limited warranty and the software's author, the holder of the +economic rights, and the successive licensors only have limited liability. + +In this respect, the risks associated with loading, using, modifying +and/or developing or reproducing the software by the user are brought to +the user's attention, given its Free Software status, which may make it +complicated to use, with the result that its use is reserved for +developers and experienced professionals having in-depth computer +knowledge. 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Said +warranty, and the financial terms and conditions of its application, +shall be subject of a separate instrument executed between the Licensor +and the Licensee. + + + Article 8 - LIABILITY + +8.1 Subject to the provisions of Article 8.2, the Licensee shall be +entitled to claim compensation for any direct loss it may have suffered +from the Software as a result of a fault on the part of the relevant +Licensor, subject to providing evidence thereof. + +8.2 The Licensor's liability is limited to the commitments made under +this Agreement and shall not be incurred as a result of in particular: +(i) loss due the Licensee's total or partial failure to fulfill its +obligations, (ii) direct or consequential loss that is suffered by the +Licensee due to the use or performance of the Software, and (iii) more +generally, any consequential loss. In particular the Parties expressly +agree that any or all pecuniary or business loss (i.e. loss of data, +loss of profits, operating loss, loss of customers or orders, +opportunity cost, any disturbance to business activities) or any or all +legal proceedings instituted against the Licensee by a third party, +shall constitute consequential loss and shall not provide entitlement to +any or all compensation from the Licensor. + + + Article 9 - WARRANTY + +9.1 The Licensee acknowledges that the scientific and technical +state-of-the-art when the Software was distributed did not enable all +possible uses to be tested and verified, nor for the presence of +possible defects to be detected. In this respect, the Licensee's +attention has been drawn to the risks associated with loading, using, +modifying and/or developing and reproducing the Software which are +reserved for experienced users. + +The Licensee shall be responsible for verifying, by any or all means, +the suitability of the product for its requirements, its good working +order, and for ensuring that it shall not cause damage to either persons +or properties. + +9.2 The Licensor hereby represents, in good faith, that it is entitled +to grant all the rights over the Software (including in particular the +rights set forth in Article 5 <#scope>). + +9.3 The Licensee acknowledges that the Software is supplied "as is" by +the Licensor without any other express or tacit warranty, other than +that provided for in Article 9.2 <#good-faith> and, in particular, +without any warranty as to its commercial value, its secured, safe, +innovative or relevant nature. + +Specifically, the Licensor does not warrant that the Software is free +from any error, that it will operate without interruption, that it will +be compatible with the Licensee's own equipment and software +configuration, nor that it will meet the Licensee's requirements. + +9.4 The Licensor does not either expressly or tacitly warrant that the +Software does not infringe any third party intellectual property right +relating to a patent, software or any other property right. 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No warranty is given as regards the existence of +prior rights over the name of the Software or as regards the existence +of a trademark. + + + Article 10 - TERMINATION + +10.1 In the event of a breach by the Licensee of its obligations +hereunder, the Licensor may automatically terminate this Agreement +thirty (30) days after notice has been sent to the Licensee and has +remained ineffective. + +10.2 A Licensee whose Agreement is terminated shall no longer be +authorized to use, modify or distribute the Software. However, any +licenses that it may have granted prior to termination of the Agreement +shall remain valid subject to their having been granted in compliance +with the terms and conditions hereof. + + + Article 11 - MISCELLANEOUS + + + 11.1 EXCUSABLE EVENTS + +Neither Party shall be liable for any or all delay, or failure to +perform the Agreement, that may be attributable to an event of force +majeure, an act of God or an outside cause, such as defective +functioning or interruptions of the electricity or telecommunications +networks, network paralysis following a virus attack, intervention by +government authorities, natural disasters, water damage, earthquakes, +fire, explosions, strikes and labor unrest, war, etc. + +11.2 Any failure by either Party, on one or more occasions, to invoke +one or more of the provisions hereof, shall under no circumstances be +interpreted as being a waiver by the interested Party of its right to +invoke said provision(s) subsequently. + +11.3 The Agreement cancels and replaces any or all previous agreements, +whether written or oral, between the Parties and having the same +purpose, and constitutes the entirety of the agreement between said +Parties concerning said purpose. No supplement or modification to the +terms and conditions hereof shall be effective as between the Parties +unless it is made in writing and signed by their duly authorized +representatives. + +11.4 In the event that one or more of the provisions hereof were to +conflict with a current or future applicable act or legislative text, +said act or legislative text shall prevail, and the Parties shall make +the necessary amendments so as to comply with said act or legislative +text. All other provisions shall remain effective. Similarly, invalidity +of a provision of the Agreement, for any reason whatsoever, shall not +cause the Agreement as a whole to be invalid. + + + 11.5 LANGUAGE + +The Agreement is drafted in both French and English and both versions +are deemed authentic. + + + Article 12 - NEW VERSIONS OF THE AGREEMENT + +12.1 Any person is authorized to duplicate and distribute copies of this +Agreement. + +12.2 So as to ensure coherence, the wording of this Agreement is +protected and may only be modified by the authors of the License, who +reserve the right to periodically publish updates or new versions of the +Agreement, each with a separate number. These subsequent versions may +address new issues encountered by Free Software. + +12.3 Any Software distributed under a given version of the Agreement may +only be subsequently distributed under the same version of the Agreement +or a subsequent version, subject to the provisions of Article 5.3.4 +<#compatibility>. + + + Article 13 - GOVERNING LAW AND JURISDICTION + +13.1 The Agreement is governed by French law. The Parties agree to +endeavor to seek an amicable solution to any disagreements or disputes +that may arise during the performance of the Agreement. + +13.2 Failing an amicable solution within two (2) months as from their +occurrence, and unless emergency proceedings are necessary, the +disagreements or disputes shall be referred to the Paris Courts having +jurisdiction, by the more diligent Party. \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/README Tue Jan 21 15:49:00 2020 -0500 @@ -0,0 +1,41 @@ +## ****** MON_MODULE environnemnt : ****** ## +# version 0.1 2019 F Giacomoni + +## --- PERL compilator / libraries : --- ## +$ perl -v +This is perl, v5.10.1 (*) built for x86_64-linux-thread-multi + +# libs CORE PERL : +use strict ; +use warnings ; +use Carp qw (cluck croak carp) ; +use Exporter ; +use Data::Dumper ; +use Getopt::Long ; +use FindBin ; + +# libs CPAN PERL : +$ perl -e 'use XX::XX' +$ sudo perl -MCPAN -e shell +cpan> install XX::XX + +-- + +## --- Binary dependencies --- ## +Install folowing binaries : +-- + +## --- Config : --- ## +Edit the config file : /path/*.conf + +-- + +## --- XML HELP PART --- ## +Copy the following images in ~/static/images/metabolomics : +-- + +## --- DATASETS --- ## +-- + +## --- ??? COMMENTS ??? --- ## +-- \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/README.md Tue Jan 21 15:49:00 2020 -0500 @@ -0,0 +1,4 @@ + +# BiH4MaConDa + +MS Contaminants Annotation package with MaConDa database. \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/_template.tabular Tue Jan 21 15:49:00 2020 -0500 @@ -0,0 +1,1 @@ +_MESURED_MONOISOTOPIC_MASS_ _PPM_ERROR_ _COMPUTED_MONOISOTOPIC_MASS_ _ANNOTATION_NAME_ _ANNOTATION_TYPE_ _ANNOTATION_IN_NEG_MODE_ _ANNOTATION_IN_POS_MODE_ _ANNOTATION_FORMULA_ \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/bih4maconda.pl Tue Jan 21 15:49:00 2020 -0500 @@ -0,0 +1,244 @@ +#!c:\Perl\bin\perl.exe -w + +=head1 NAME + +bih4maconda.pl - Utility to detect potential contaminants in your peak list based on MaConDa database + +=head1 USAGE + + +=head1 SYNOPSIS + +=head1 DESCRIPTION + +=over 4 + +=item B<function01> + +=item B<function02> + +=back + +=head1 AUTHOR + +Prenom Nom E<lt>franck.giacomoni@inra.frE<gt> + +=head1 SUPPORT + +You can find documentation for this module with the perldoc command. + + perldoc bih4maconda.pl + +=head1 LICENSE + +This program is free software; you can redistribute it and/or modify it under the same terms as Perl itself. + +=head1 VERSION + +version 1 : 2019/07/24 + +version 2 : ?? + +=cut +#============================================================================= +# Included modules and versions +#============================================================================= +## Perl modules +use strict ; +use warnings ; +use diagnostics ; +use Carp qw (cluck croak carp) ; + +use Data::Dumper ; +use Getopt::Long ; +use File::Basename ; +use FindBin ; ## Allows you to locate the directory of original perl script + +## Specific Perl Modules (PFEM) +use lib $FindBin::Bin ; +my $binPath = $FindBin::Bin ; + +## Dedicate Perl Modules (Home made...) +use Metabolomics::Fragment::Annotation qw( :all ) ; +use Metabolomics::Banks qw( :all ) ; +use Metabolomics::Banks::BloodExposome qw( :all ) ; +use Metabolomics::Banks::MaConDa qw( :all ) ; +use Metabolomics::Banks::AbInitioFragments qw( :all ) ; +use Metabolomics::Utils qw( :all ) ; + +## Initialized values +my $ProgramName = basename($0) ; +my $OptionHelp = undef ; +my $VERBOSE = undef ; + +my ($inputFile, $mzCol, $asHeader, $ppmError, $mode, $instruments, $instrumentTypes) = (undef, undef, undef, undef, undef, undef, undef ) ; +my ($outputTabular, $outputXls, $outputHTML, $outputFull) = (undef, undef, undef, undef) ; + +my $QueryMode = undef ; # depending of the input data the query mode can be ION|NEUTRAL + +#============================================================================= +# Manage EXCEPTIONS +#============================================================================= +&GetOptions ( "h|help" => \$OptionHelp, # HELP + "v|verbose=i" => \$VERBOSE, # Level of verbose (0 to 2) + "i|input=s" => \$inputFile, # Input file containing a peak list (mz) + "mzCol=i" => \$mzCol, # Column in CSV file for MZ + "header=i" => \$asHeader, # CSV file as header (1=true, 0=false) + "ppmError=f" => \$ppmError, # ppm error + "m|mode=s" => \$mode, # indicate the ionisation mode (POS|NEG|NEUTRAL) + "filterInstrument=s" => \$instruments, # instruments listing to apply filter + "filterInstrumentType=s" => \$instrumentTypes, # instrumentTypes listing to apply filter + "outputTab=s" => \$outputTabular, # output file in tabular format + "outputXls=s" => \$outputXls, # output file in Xls format + "outputHtml=s" => \$outputHTML, # output file in html format + "outputFull=s" => \$outputFull, # output file in full format + + ) ; + +## if you put the option -help or -h function help is started +if ( defined($OptionHelp) ){ &help ; } + +#============================================================================= +# MAIN SCRIPT +#============================================================================= + +if ($VERBOSE == 3) { + print "The $ProgramName program is launched as:\n"; + print "./$ProgramName " ; + print "--h " if (defined $OptionHelp) ; + print "--input $inputFile " if (defined $inputFile) ; + print "--mzCol $mzCol " if (defined $mzCol) ; + print "--header $asHeader " if (defined $asHeader) ; + print "--ppmError $ppmError " if (defined $ppmError) ; + print "--mode $mode " if (defined $mode) ; + print "--filterInstrument $instruments " if (defined $instruments) ; + print "--filterInstrumentType $instrumentTypes " if (defined $instrumentTypes) ; +# print "--outputXls $outputXls " if (defined $outputXls) ; + print "--outputTab $outputTabular " if (defined $outputTabular) ; +# print "--outputHtml $outputHTML " if (defined $outputHTML) ; + print "--outputFull $outputFull " if (defined $outputFull) ; + print "with verbose $VERBOSE" ; + print "\n" ; +} + +## Get conf +my ( $oCONF, $oTEMPLATE) = ( undef, undef ) ; +foreach my $conf ( <$binPath/*.cfg> ) { $oCONF = Metabolomics::Utils->utilsAsConf($conf) ; } + +foreach my $template ( <$binPath/_template.tabular> ) { $oTEMPLATE = $template ; } + +#print Dumper $oCONF ; + + +if ( ( defined $inputFile ) and ( $inputFile ne "" ) and ( -e $inputFile ) ) { + + # create a empty bank object + my $oBank = Metabolomics::Banks::MaConDa->new() ; + + # get contaminants bank + my ($oFilteredContaminants, $totalEntryNum, $fiteredEntryNum) = (undef, 0, 0) ; + + $oBank->getContaminantsExtensiveFromSource() ; + + # Applying filters + + ## Instrument #Filter01 (ALL|...) + if ( defined $instruments ) { + my @instruments = split(/,/, $instruments) ; + ($oFilteredContaminants, $totalEntryNum, $fiteredEntryNum) = $oBank->filterContaminantInstruments(\@instruments) ; + print "Only few instruments were selected: $fiteredEntryNum/$totalEntryNum entries were filtered.\n" ; + } + ## Instrument type #Filter02 (ALL|...) + if ( defined $instrumentTypes ) { + + my @instrumentTypes = split(/,/, $instrumentTypes) ; + if (!defined $oFilteredContaminants){ ($oFilteredContaminants, $totalEntryNum, $fiteredEntryNum) = $oBank->filterContaminantInstrumentTypes(\@instrumentTypes) ; } + else { ($oFilteredContaminants, $totalEntryNum, $fiteredEntryNum) = $oFilteredContaminants->filterContaminantInstrumentTypes(\@instrumentTypes) ; } + + print "Only few instrument types were selected: $fiteredEntryNum/$totalEntryNum entries were filtered.\n" ; + } + ## Ion mode #Filter03 (POS|NEG|BOTH) + if ( defined $mode) { + + print "Mode selected is $mode..." ; + + if (!defined $oFilteredContaminants){ $oFilteredContaminants = $oBank->filterContaminantIonMode($mode) ; } + else { $oFilteredContaminants = $oFilteredContaminants->filterContaminantIonMode($mode) ; } + + if ( ($mode eq 'POSITIVE') or ($mode eq 'NEGATIVE') or ($mode eq 'BOTH') ) { + $QueryMode = 'ION' ; + } + elsif ($mode eq 'NEUTRAL') { + $QueryMode = 'NEUTRAL' ; + } + else { + croak "[ERROR] mode $mode is not recognize...Please defined a acceptable one\n" ; + } + print "and detected query mode is $QueryMode...\n" ; + } + # in case no filter is defined beforr + if ( ( !defined $mode) and ( !defined $instruments) and ( !defined $instrumentTypes) ) { + $oFilteredContaminants = $oBank ; + } + + # build the query object + $oFilteredContaminants->buildTheoPeakBankFromContaminants($QueryMode) ; + + # get experimental masses + if ( (defined $mzCol) and (defined $asHeader) ) { + $oFilteredContaminants->parsingMsFragments($inputFile, $asHeader, $mzCol) ; + } + + ## Analysis : + my $oAnalysis = Metabolomics::Fragment::Annotation->new($oFilteredContaminants) ; + + + # Compare peaklists: + $oAnalysis->compareExpMzToTheoMzList('PPM', $ppmError) ; + +# print Dumper $oBank ; + + + + # complete initial input tabular file + if ( (defined $outputFull) and (defined $inputFile) ) { + my $tabularfile = $oAnalysis->writeFullTabularWithPeakBankObject($inputFile, $oTEMPLATE, $outputFull) + } + # write a simple tabular output + if ( (defined $outputTabular) and (defined $inputFile) ) { + my $tabularfile = $oAnalysis->writeTabularWithPeakBankObject($oTEMPLATE, $outputTabular) ; + } +} +else { + croak "Input file is not defined or is not exist.\n" ; +} + + + + + +#==================================================================================== +# Help subroutine called with -h option +# number of arguments : 0 +# Argument(s) : +# Return : 1 +#==================================================================================== +sub help { + + +print STDERR <<EOF ; +### $ProgramName ### +# +# AUTHOR: Franck Giacomoni +# VERSION: 1.0 +# CREATED: 2019/08/21 +# LAST MODIF: +# PURPOSE: This program annotates any known contaminants from ms analysis depending some filters as instruments, ionisation mode from MaConDa database +# USAGE: $ProgramName or $ProgramName --input *.tabular --mzCol INT --header INT --ppmError 5 --mode POSITIVE|NEGATIVE|NEUTRAL --outputTab outTab.tabular --outputFull outFull.tabular --verbose 3 +EOF +exit(1) ; +} + +## END of script - F Giacomoni + +__END__ \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/bih4maconda.xml Tue Jan 21 15:49:00 2020 -0500 @@ -0,0 +1,179 @@ +<tool id="bih4maconda" name="Bih4MaConDa" version="0.1.3"> + <description> + : Utility to detect potential contaminants in your peak list based on MaConDa database + </description> + <requirements> + <requirement type="package" version="0.2.0">perl-metabolomics-fragment-annotation</requirement> + </requirements> + <stdio> + <exit_code range="1" level="fatal" /> + </stdio> + + <command><![CDATA[ + perl $__tool_directory__/bih4maconda.pl + -input $variableMetadata_in + -mzCol $colmass + + #if str($has_header.header_choice) == "YES": + -header "${has_header.header}" + #end if + + -ppmError $ppm_error + -mode $mode + -outputTab $outputTab + -outputFull $outFull + -verbose $verbose + ]]></command> + <inputs> + <param name="variableMetadata_in" type="data" label="Input file containing a list of mzs (format: tabular)" help="Generally variable metadata file" format="tabular" /> + + <conditional name="has_header"> + <param name="header_choice" type="boolean" checked="true" truevalue="YES" falsevalue="NO" label="Do you have a header?" help="if 'YES' is selected then enter your number of header lines" /> + <when value="YES"> + <param name="header" type="integer" label="Number of header lines" value="1" min="1" max="10" help="number of lines not containing masses"/> + </when> + <when value="NO"/> + </conditional> + + <param name="colmass" label="Column of masses (MZ)" type="data_column" data_ref="variableMetadata_in" accept_default="true" /> + + <param name="verbose" type="select" label="Verbose level" display="radio" help=""> + <option value="1" selected="true">Low</option> + <option value="3" >High</option> + </param> + + + <param name="ppm_error" label="Tolerance in ppm used during annotation step" type="float" value="5" min="0" max="300000" help="Default value is 5 ppm"/> + + <param name="mode" label="Molecular Species " type="select" display="radio" help=""> + <option value="POSITIVE">Positif Mode</option> + <option value="NEGATIVE">Negatif Mode</option> + <option value="NEUTRAL">Neutral Mass</option> + </param> + + </inputs> + <outputs> + <data name="outFull" format="tabular" label="${variableMetadata_in.name[:-6]}.BIH4MACONDA_Full.tabular" /> + <data name="outputTab" format="tabular" label="${variableMetadata_in.name[:-6]}.BIH4MACONDA.tabular" /> + </outputs> + + <help><![CDATA[ + +.. class:: infomark + +**Authors** + | Franck Giacomoni - FLAME ; PFEM ; INRA ; MetaboHUB (for original version and development of this Perl script and for xml interface and Perl wrapper) + +--------------------------------------------------- + + +====================== +bih4MaDonDa +====================== + +----------- +Description +----------- + + | detection of potential contaminants in your peak list based on MaConDa database + + +Keywords +======== + +contaminants + + +----------------- +Workflow position +----------------- + + +.. image:: + :width: 800 + + +----------- +Input files +----------- + + ++--------------------------------+-----------+ +| Parameter : num + label | Format | ++================================+===========+ +| 1 : File with a list of masses | tabular | ++--------------------------------+-----------+ + +File of masses (Generally variable metadata file) must have at least the following column : + | Masses : column with all the masses in the tabular input file + | + + +---------- +Parameters +---------- + +File of masses + | see "Input files" section above + | Tabular file format, Generally variable metadata file + | + +Do you have a header + | YES (default) : parameter **Number of header lines** is visible + | NO : all lines are considered to contain masses + | + +If 'have a header'='YES' + +Number of header lines + | Number of lines not containing masses values, these lines will be ignored + | + +In all header cases : + +Column of Masses + | Specify the column number for the mz in the tabular input file + | + + +In all cases : + +PPM error + | Specify a delta (in ppm) to apply on annotating mass - This value is a float. + | + + +------------ +Output files +------------ + +Two types of files (if you manually enter the masses both files are mingled): + | BIH4MACONDA_(input.name)_FULL.tabular : for linking with others modules. + | BIH4MACONDA_(input.name).tabular : an excel-like output will be available. + | + + +--------------------------------------------------- + +--------------- +Working example +--------------- + + +.. class:: warningmark + +Refer to the corresponding W4M HowTo section: http://workflow4metabolomics.org/howto + | Format Data For Postprocessing + | Perform LCMS Annotations + +.. class:: warningmark + +And their "W4M courses 2018": + | Using Galaxy4Metabolomics - W4M table format for Galaxy + | Annotation Banks - Annotation + + ]]></help> + <citations> + <citation type="doi">10.1093/bioinformatics/bts527</citation> + </citations> +</tool> \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/conf.cfg Tue Jan 21 15:49:00 2020 -0500 @@ -0,0 +1,6 @@ +## Conf file for bih4maconda.pl script +# +## Version the script +VERSION=0.1.0.0 +# +## ARGVT \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/in_test01_pos.tabular Tue Jan 21 15:49:00 2020 -0500 @@ -0,0 +1,106 @@ +namecustom mz rt +M163.06T0.91_1 163.0600211 0.912616991 +M203.0526T0.91 203.0525999 0.911566282 +M441.0748T0.92 441.0747851 0.916097247 +M442.0783T0.92 442.0782549 0.916186495 +M55.0175T0.92 55.01752528 0.91666581 +M261.1445T7.64 261.1445305 7.641431623 +M499.0334T0.92 499.0334405 0.917392648 +M261.0113T0.92 261.0112717 0.916542478 +M223.0925T0.93 223.0924754 0.933717413 +M130.0862T1.19 130.0862383 1.188770749 +M351.1263T1 351.1263073 1.004764876 +M295.129T7.97 295.1289569 7.969298229 +M247.1288T6.16 247.1288408 6.164260224 +M501.0308T0.92 501.0308336 0.917928386 +M286.132T14.67 286.1320163 14.67302735 +M520.3397T14.67 520.3397216 14.67197174 +M118.0863T1.19 118.0862558 1.189372545 +M187.0577T1 187.0576896 1.004685352 +M132.1018T2.21 132.1018003 2.205312814 +M558.2954T14.67 558.2953679 14.67181976 +M263.0085T0.92 263.0085388 0.91659379 +M540.3166T14.67_2 540.3165587 14.6715756 +M232.1544T7.19 232.1543851 7.186558325 +M546.7962T14.67_1 546.7961664 14.66986086 +M357.2789T14.73 357.2788908 14.72633365 +M508.3776T17.1 508.3776335 17.09772877 +M302.6499T15.91 302.6499465 15.90538798 +M663.2685T9.4 663.2685122 9.403765695 +M682.242T9.41 682.2420345 9.405045319 +M467.8124T9.41 467.8124249 9.408233843 +M646.7104T9.72 646.7104123 9.723775829 +M657.6995T9.73_1 657.6994811 9.728430954 +M76.0391T1.2 76.03912315 1.202980924 +M690.2267T9.4 690.2267099 9.401721384 +M665.1818T9.73 665.1818291 9.726980925 +M638.7257T9.73_1 638.7257377 9.726128849 +M120.0655T0.9 120.0654827 0.898810452 +M282.6517T15.89 282.651664 15.88516814 +M541.3295T15.55 541.3294815 15.55423805 +M619.7523T9.73_1 619.7522549 9.725702763 +M277.1223T0.99 277.1222795 0.994139884 +M480.3449T15.59 480.3448707 15.5859208 +M118.0862T0.92 118.0862318 0.916688114 +M132.1018T2.52 132.101802 2.515621998 +M482.3605T15.52 482.3604772 15.51560582 +M281.6627T16.66_1 281.6627059 16.65766751 +M205.0573T0.91 205.0573067 0.913112018 +M276.9852T0.92 276.9851713 0.915792625 +M520.3398T14.88 520.3397934 14.8779262 +M323.0026T0.95 323.0025784 0.950513735 +M337.1121T9.27 337.1120525 9.268822682 +M438.8017T9.73_1 438.8017061 9.733084287 +M486.191T9.25 486.1910499 9.254694618 +M558.9894T0.92 558.9893584 0.916720651 +M548.8119T15.55_1 548.8119189 15.55415357 +M506.3607T15.94 506.3606561 15.94271835 +M565.2258T9.1 565.225847 9.097821323 +M72.0805T1.19 72.080525 1.194320605 +M321.6673T16.66_1 321.6673244 16.66299159 +M505.1644T9.26 505.1644212 9.260182382 +M210.0437T8.27 210.0437419 8.266156055 +M390.1359T9.11_2 390.1358901 9.113768325 +M137.5972T1.03 137.5971647 1.033860322 +M225.987T0.72 225.9869922 0.719940404 +M310.1615T16.66_2 310.1615467 16.65966195 +M570.3554T14.98 570.3553711 14.98019772 +M152.0366T0.73 152.0366063 0.725451016 +M542.3328T15.55_2 542.3327789 15.55478817 +M116.0706T0.98 116.0705554 0.9848725 +M105.0039T0.73_1 105.0038616 0.73215505 +M128.0195T0.73_2 128.0194748 0.729305706 +M110.0085T0.73_2 110.0085433 0.728925333 +M522.3554T15.56 522.3554426 15.5630593 +M524.3711T16.66 524.371144 16.65514946 +M556.9921T0.92 556.9920524 0.916955588 +M310.2015T10.61 310.2014857 10.61435039 +M170.0661T0.72_2 170.066114 0.724315422 +M290.6683T16.66_2 290.6682628 16.6615692 +M313.1603T16.66_2 313.1603103 16.66008074 +M62.5241T0.73_1 62.5241145 0.73232796 +M267.0427T8.26 267.0427295 8.26229812 +M389.8019T9.11_1 389.8019187 9.112956985 +M553.8318T16.66_1 553.8317957 16.66084814 +M568.3397T14.65 568.3396938 14.65477094 +M551.8313T16.66_1 551.8313241 16.66042173 +M62.0235T0.73_3 62.02349536 0.731972496 +M268.1544T7.98 268.1544071 7.982259846 +M82.0137T0.73_2 82.01370683 0.731192004 +M66.0185T0.73 66.01854141 0.73167329 +M291.1409T15.55_2 291.140918 15.55435739 +M429.1696T9.35 429.1696046 9.352239803 +M290.1431T15.56_2 290.1431152 15.55509376 +M290.6396T15.55_1 290.6396364 15.55471556 +M228.9558T0.82 228.9558107 0.817588977 +M550.8282T16.66_1 550.8281876 16.66001451 +M311.6638T16.66_1 311.6638456 16.65968704 +M102.5529T0.73_1 102.5529262 0.727739191 +M330.2463T13.4 330.2462958 13.39950997 +M55.0539T1.19 55.05392711 1.192797342 +M224.9902T0.72 224.9902413 0.721571604 +M504.3085T15.12 504.3085371 15.1162676 +M73.5315T0.73_1 73.53153592 0.72986669 +M552.3317T16.66_2 552.3316931 16.66077074 +M311.1625T16.37 311.1625016 16.37256941 +M320.168T16.66 320.1680163 16.66220714 \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/in_test02_pos.tabular Tue Jan 21 15:49:00 2020 -0500 @@ -0,0 +1,1668 @@ +VAR mz mzmin mzmax rt rtmin rtmax npeaks Bio Blanc X20160802_Ech1xnist_pos_18 X20160802_Ech2xnist_pos_20 X20160802_Ech3xnist_pos_19 X20160802_QC.EI_pos_17 X20160802_QC.EI_pos_21 X20160802_QC.EI.dil.1_pos_13 X20160802_QC.EI.dil.1_pos_14 X20160802_QC.EI.dil.1_pos_15 X20160802_QC.EI.dil.2_pos_10 X20160802_QC.EI.dil.2_pos_11 X20160802_QC.EI.dil.2_pos_12 X20160802_QC.EI.dil.4_pos_7 X20160802_QC.EI.dil.4_pos_8 X20160802_QC.EI.dil.4_pos_9 X20160802_QC.EI.dil.8_pos_4 X20160802_QC.EI.dil.8_pos_5 X20160802_QC.EI.dil.8_pos_6 X20160802_Blanc_pos_1 X20160802_Blanc_pos_2 X20160802_Blanc_pos_23 X20160802_Blanc.EI_pos_16 X20160802_Blanc.EI_pos_22 X20160802_Blanc.EI_pos_3 +VAR_1 85.02824868 85.02812056 85.02834255 60.55622129 60.10856325 60.63834513 19 17 0 1030119.271 940467.9796 790004.0272 934897.5621 947597.8053 931172.0304 878044.6734 970543.5699 489843.0727 514941.5292 487663.2933 251849.9638 248194.9457 267660.5099 142883.0165 127127.5187 122060.7061 5013.397107 3573.418541 4137.02434 901.4859458 964.769447 1920.914465 +VAR_3 86.06000081 86.05996808 86.06002745 81.99327557 81.79189593 82.76919047 9 9 0 384931.8182 356782.0855 341385.5795 381370.5376 362101.3026 338433.4251 326045.8483 328884.3226 216403.095 136483.8536 227081.9985 150913.0147 158834.5488 168464.9485 109040.3465 103152.4302 111963.9508 69901.95364 82200.81962 62853.39205 61856.98986 53115.68993 71857.62375 +VAR_5 86.09638359 86.09635642 86.09640705 80.30741419 80.02595345 80.78460356 17 17 0 15334047.43 13426986.91 11304842.3 13221991.29 13439443.73 13490570.26 13451890.07 13426417.66 6976948.246 6893528.282 6732783.827 3419040.811 3463371.814 3422912.202 1688443.278 1663605.257 1698440.43 16289.4166 12706.17699 12690.25752 8498.27405 5963.797534 1683.982051 +VAR_7 87.09970682 87.09966188 87.09975297 80.40560963 80.02595345 83.05253367 18 17 0 1051009.723 960616.5878 727763.2381 979552.3766 955353.8236 929549.6028 938444.7497 938574.5566 480880.2065 464619.0252 447176.2101 219071.4383 222166.6971 215816.2984 103321.2286 97050.33129 88162.2024 0 0 0 0 440.9795109 0 +VAR_13 90.97651768 90.97635914 90.97662343 45.00889749 44.88142524 45.16785076 17 17 0 5987822.67 6431121.309 6192741.114 6298256.028 5954451.485 6203768.854 6540152.793 6248776.236 5844185.95 6111660.562 6167698.051 5423606.783 5353239.645 5254270.691 4461016.444 4310434.318 3991122.432 9917.921317 9710.242323 12188.24966 0 760.4593787 6426.410963 +VAR_14 91.05411975 91.05405236 91.05419001 254.6362915 254.0811791 254.9388284 15 15 0 896416.2592 861828.3736 607057.375 738229.017 802076.0195 775114.1476 784751.091 734599.206 393141.1208 450755.7106 427897.8866 241912.0746 222541.9915 294910.0738 216207.9057 211991.0636 138643.7502 126466.3082 137780.1758 95643.63076 111442.627 103347.2132 136469.0711 +VAR_15 91.0541234 91.05408667 91.05417279 126.2712486 125.2480072 127.5040325 14 14 0 778150.3696 700377.216 585800.2735 706971.8245 669245.3205 686570.0115 735881.1096 724398.4054 364775.1995 379783.8691 352486.9225 206265.3292 209753.0517 220623.9969 175889.7628 168240.2042 184553.3921 110444.2966 110981.0084 79141.1006 99009.72798 95016.79602 121745.4352 +VAR_16 91.05414565 91.05411214 91.05419901 70.09723308 69.81107986 70.4203558 17 17 0 2070693.9 1743497.562 1572237.087 1842602.737 1757877.994 1745851.894 1767906.963 1734589.033 963770.1718 1086716.551 1016691.475 540328.0033 530433.0416 568747.0032 299931.1429 367456.7633 313702.92 127582.6072 143358.2488 97553.91503 139959.6542 126046.192 153181.3162 +VAR_19 92.05750084 92.05740534 92.05757848 69.88651932 69.81107986 70.32514049 12 12 0 145687.8955 122421.2797 97039.75509 128960.5181 120956.7346 133328.235 127493.5068 114153.9401 58022.39216 64849.42571 70183.41488 29849.0395 33282.89034 30175.28192 15292.60601 23721.30227 16376.98634 0 0 979.9013818 839.7008002 0 0 +VAR_22 93.04464898 93.04459766 93.04468872 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/outFull_test02.tabular Tue Jan 21 15:49:00 2020 -0500 @@ -0,0 +1,1668 @@ +VAR mz mzmin mzmax rt rtmin rtmax npeaks Bio Blanc X20160802_Ech1xnist_pos_18 X20160802_Ech2xnist_pos_20 X20160802_Ech3xnist_pos_19 X20160802_QC.EI_pos_17 X20160802_QC.EI_pos_21 X20160802_QC.EI.dil.1_pos_13 X20160802_QC.EI.dil.1_pos_14 X20160802_QC.EI.dil.1_pos_15 X20160802_QC.EI.dil.2_pos_10 X20160802_QC.EI.dil.2_pos_11 X20160802_QC.EI.dil.2_pos_12 X20160802_QC.EI.dil.4_pos_7 X20160802_QC.EI.dil.4_pos_8 X20160802_QC.EI.dil.4_pos_9 X20160802_QC.EI.dil.8_pos_4 X20160802_QC.EI.dil.8_pos_5 X20160802_QC.EI.dil.8_pos_6 X20160802_Blanc_pos_1 X20160802_Blanc_pos_2 X20160802_Blanc_pos_23 X20160802_Blanc.EI_pos_16 X20160802_Blanc.EI_pos_22 X20160802_Blanc.EI_pos_3 _MESURED_MONOISOTOPIC_MASS_ _PPM_ERROR_ _COMPUTED_MONOISOTOPIC_MASS_ _ANNOTATION_NAME_ _ANNOTATION_TYPE_ _ANNOTATION_IN_NEG_MODE_ _ANNOTATION_IN_POS_MODE_ _ANNOTATION_FORMULA_ +VAR_1 85.02824868 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3463371.814 3422912.202 1688443.278 1663605.257 1698440.43 16289.4166 12706.17699 12690.25752 8498.27405 5963.797534 1683.982051 86.09638359 0 0 NA NA NA NA NA +VAR_7 87.09970682 87.09966188 87.09975297 80.40560963 80.02595345 83.05253367 18 17 0 1051009.723 960616.5878 727763.2381 979552.3766 955353.8236 929549.6028 938444.7497 938574.5566 480880.2065 464619.0252 447176.2101 219071.4383 222166.6971 215816.2984 103321.2286 97050.33129 88162.2024 0 0 0 0 440.9795109 0 87.09970682 0 0 NA NA NA NA NA +VAR_13 90.97651768 90.97635914 90.97662343 45.00889749 44.88142524 45.16785076 17 17 0 5987822.67 6431121.309 6192741.114 6298256.028 5954451.485 6203768.854 6540152.793 6248776.236 5844185.95 6111660.562 6167698.051 5423606.783 5353239.645 5254270.691 4461016.444 4310434.318 3991122.432 9917.921317 9710.242323 12188.24966 0 760.4593787 6426.410963 90.97651768 0 0 NA NA NA NA NA +VAR_14 91.05411975 91.05405236 91.05419001 254.6362915 254.0811791 254.9388284 15 15 0 896416.2592 861828.3736 607057.375 738229.017 802076.0195 775114.1476 784751.091 734599.206 393141.1208 450755.7106 427897.8866 241912.0746 222541.9915 294910.0738 216207.9057 211991.0636 138643.7502 126466.3082 137780.1758 95643.63076 111442.627 103347.2132 136469.0711 91.05411975 0 0 NA NA NA NA NA +VAR_15 91.0541234 91.05408667 91.05417279 126.2712486 125.2480072 127.5040325 14 14 0 778150.3696 700377.216 585800.2735 706971.8245 669245.3205 686570.0115 735881.1096 724398.4054 364775.1995 379783.8691 352486.9225 206265.3292 209753.0517 220623.9969 175889.7628 168240.2042 184553.3921 110444.2966 110981.0084 79141.1006 99009.72798 95016.79602 121745.4352 91.0541234 0 0 NA NA NA NA NA +VAR_16 91.05414565 91.05411214 91.05419901 70.09723308 69.81107986 70.4203558 17 17 0 2070693.9 1743497.562 1572237.087 1842602.737 1757877.994 1745851.894 1767906.963 1734589.033 963770.1718 1086716.551 1016691.475 540328.0033 530433.0416 568747.0032 299931.1429 367456.7633 313702.92 127582.6072 143358.2488 97553.91503 139959.6542 126046.192 153181.3162 91.05414565 0 0 NA NA NA NA NA +VAR_19 92.05750084 92.05740534 92.05757848 69.88651932 69.81107986 70.32514049 12 12 0 145687.8955 122421.2797 97039.75509 128960.5181 120956.7346 133328.235 127493.5068 114153.9401 58022.39216 64849.42571 70183.41488 29849.0395 33282.89034 30175.28192 15292.60601 23721.30227 16376.98634 0 0 979.9013818 839.7008002 0 0 92.05750084 0 0 NA NA NA NA NA +VAR_22 93.04464898 93.04459766 93.04468872 64.09930366 63.3960997 64.42730107 18 17 1 158616.0267 176628.7668 385332.072 249001.7896 245543.0744 251933.5909 269586.8638 255695.2624 131688.4101 140531.4523 176254.7192 89490.71891 100141.0088 88925.19212 69379.45334 62819.92443 50961.08218 52537.75476 55227.69568 57784.9373 26098.39721 39291.23067 21572.0481 93.04464898 0 0 NA NA NA NA NA +VAR_23 93.0698056 93.06977761 93.06982624 126.3585223 125.2480072 127.5040325 14 14 0 287727.4948 209747.301 198279.5794 212350.0995 235992.8711 221567.4449 249872.1422 256383.0954 110332.3639 135606.9855 117142.4826 80012.55675 75435.30509 78071.70469 73402.46525 63604.63703 64746.83998 46694.01717 57042.06278 36912.68863 33554.96538 46298.47228 53346.23049 93.0698056 0 0 NA NA NA NA NA +VAR_24 95.04905378 95.04893566 95.04916593 69.93004223 69.66849878 70.64491052 17 17 0 541290.6082 462216.7142 426821.0622 501696.5731 472545.3377 466498.6828 569020.822 504823.2757 268486.0634 263593.3832 264477.1481 166290.0374 157935.0043 178920.37 95938.57561 86450.09265 112123.8542 57599.93472 72020.0123 50380.68407 57175.87839 59444.12864 55892.72344 95.04905378 0 0 NA NA NA NA NA +VAR_25 95.04905446 95.04902353 95.04908092 126.3447022 124.6991713 127.5040325 13 13 0 437163.4936 390887.806 304748.3831 385466.7984 354292.1549 332690.483 337939.3787 386175.5372 199854.677 177145.2261 190283.7817 136338.4867 139912.1007 126197.9794 101053.0896 97999.80875 105315.089 59260.89848 64972.51936 50892.24151 51716.81713 52978.01288 72681.41032 95.04905446 0 0 NA NA NA NA NA +VAR_27 96.92165507 96.92154964 96.92170175 46.61385545 46.48986639 46.75013254 16 16 0 2433505.436 2500518.991 2505547.305 2660530.118 2349129.418 2675669.4 2379668.974 2715987.269 1803100.765 1537154.035 1681783.736 912795.5827 812650.2245 856413.5308 543964.3463 524507.4724 574851.7776 9811.16257 11405.53941 8089.828272 5540.896282 6821.448325 5923.810786 96.92165507 0 0 NA NA NA NA NA +VAR_30 98.91909786 98.91871796 98.91921625 46.61662114 46.48986639 47.0931121 11 11 0 767805.2073 918126.9583 1055350.055 995672.3538 821788.2329 1042853.5 927824.7847 758735.0279 442091.0793 548231.9154 547611.6855 287012.6989 247159.3165 230436.7805 142637.2377 152511.8447 180738.457 0 0 0 0 0 682.2775826 98.91909786 0 0 NA NA NA NA NA +VAR_33 98.98406631 98.98397871 98.98410801 570.6804754 570.4879454 571.0763252 23 17 6 212825.7869 197903.0549 227424.4663 197660.4188 203600.452 212223.7593 246143.6114 202297.5947 165667.4766 184641.2733 139368.0166 105757.3517 142244.7433 142581.022 111071.6625 107330.8708 102254.6252 98809.35609 95213.4783 83477.12797 96858.394 118103.5264 79631.64735 98.98406631 0 0 NA NA NA NA NA +VAR_36 100.0755839 100.0755534 100.0756268 123.3909543 122.4877991 124.2034864 17 17 0 10379014 9194156.473 8287129.694 9316888.131 9361315.67 9325423.443 9392908.539 9151408.759 4751421.687 4943505.095 4806196.446 2729962.511 2591995.615 2634312.286 1491062.156 1494469.251 1423129.768 313444.9046 345536.6347 304696.6681 309295.317 321221.7797 318089.2621 100.0755839 1.06419563943209 100.0756904 "N-Methyl 2-pyrrolidone" Solvent NA [M+H]+ NA +VAR_38 101.0789407 101.0788798 101.0789991 123.3111477 122.4877991 124.7587464 17 17 0 574482.2939 485270.5184 488919.5307 490720.8051 528704.0728 483905.0828 548863.5601 499284.959 282079.0906 259282.5992 270213.737 123811.7877 128987.4409 118608.2786 63815.43481 68015.26001 63038.33706 3302.181752 2350.830248 6494.202281 2049.606453 3643.217023 1770.418516 101.0789407 0 0 NA NA NA NA NA +VAR_39 102.0462629 102.0461794 102.046328 126.3723424 124.6991713 127.5040325 17 17 0 883911.1894 804411.8161 611894.2215 763523.0782 781401.3679 795408.2243 755593.3952 832832.7145 361706.8481 386227.5971 375912.2991 175966.4749 183710.8689 159990.1259 81333.79169 75343.02789 81707.27814 0 0 462.0300747 0 0 662.1424541 102.0462629 0 0 NA NA NA NA NA +VAR_41 102.0912233 102.0911389 102.0912629 48.15826497 47.62862587 48.36150381 21 17 0 1318473.735 1394716.87 1989588.565 1426927.855 1484307.217 1617816.83 1480479.652 1516190.211 1407708.75 1357815.262 1435946.546 1049746.901 940054.1999 923874.2288 674925.4088 659853.778 689058.9911 203542.6095 207026.2907 159187.0278 128761.9967 114327.1418 161510.9935 102.0912233 0 0 NA NA NA NA NA +VAR_42 103.0388564 103.0388067 103.0388822 48.70434165 48.16531623 49.77448239 13 13 0 354530.4688 314665.0499 263447.1364 322288.3145 349436.3334 350643.6083 283144.4518 258968.0672 285948.6239 291689.7787 314917.6891 209748.2249 226040.6838 261823.2393 148113.7752 135136.2689 134486.2781 502.967233 466.9198271 0 480.4431949 2317.234847 703.3487831 103.0388564 0 0 NA NA NA NA NA +VAR_44 103.0540952 103.0540521 103.0541164 69.87825536 69.69301892 70.35185736 9 9 0 82641.80903 66906.89825 48502.24165 71199.0919 70266.99302 77177.98116 73845.06527 83408.91499 42334.56639 40057.02348 53879.19398 24067.18777 22676.88898 22299.40931 16595.42735 10560.60399 17396.14299 4791.280213 6790.865937 2976.584044 4575.741984 4450.97412 5249.520441 103.0540952 0 0 NA NA NA NA NA +VAR_45 103.0541025 103.0540726 103.0541441 126.3723424 124.6991713 127.5040325 17 17 0 5863014.131 5136072.354 4131331.883 5055644.822 5103986.443 5072058.313 5136392.452 5068942.993 2488622.735 2535770.79 2403590.009 1237552.102 1275473.348 1200077.55 627574.3611 601673.9746 616135.7288 3391.699149 4536.468151 7458.775436 8579.533827 2731.457457 1864.333211 103.0541025 0 0 NA NA NA NA NA +VAR_47 104.052706 104.0525983 104.0527549 62.27461815 62.09243916 62.79899335 17 17 0 541393.4577 561975.5397 298173.095 523980.7928 531350.7199 494720.3155 515914.3058 528897.03 280429.6451 292589.0211 320545.1973 164722.7289 169694.9239 161729.3755 75516.10553 75554.61175 83039.70374 0 0 0 0 604.1965241 0 104.052706 0 0 NA NA NA NA NA +VAR_48 104.0574442 104.0573343 104.0574887 126.2160029 125.2480072 127.5040325 17 17 0 509083.5386 454390.8128 330881.2431 465296.1577 415717.0611 440006.6005 413675.1769 462262.0224 194498.4693 194274.0109 203445.5419 99495.2312 89434.00542 100039.6698 42530.67794 33352.02217 44723.32444 0 0 430.203872 0 0 0 104.0574442 0 0 NA NA NA NA NA +VAR_49 104.1068202 104.1067488 104.1068899 663.4708889 663.0589691 663.786502 15 14 0 6854331.25 5680756.138 4631201.237 4671697.682 5161036.813 5080766.365 5166308.177 5337861.091 2547262.63 2284796.022 2373069.582 998717.4366 1014464.091 1038209.121 540613.2455 513557.2189 539866.0133 406036.1634 330603.1783 341725.9898 369693.8697 386556.4528 326012.3152 104.1068202 0 0 NA NA NA NA NA +VAR_50 104.1068243 104.1065878 104.1068985 695.6070015 695.0001725 696.7311205 19 17 0 9129434.053 7771508.02 6510834.444 7111836.66 7286869.734 7537664.595 7847588.142 7719147.899 4542013.226 3802645.792 4415941 1570966.643 1973388.473 1630191.583 623862.8158 743399.4279 812626.2971 372096.0246 273836.3888 273275.0872 348641.5917 356203.4382 325272.1654 104.1068243 0 0 NA NA NA NA NA +VAR_51 104.10684 104.1067682 104.1068505 788.9296487 787.8647164 790.0542525 9 9 0 1628276.227 1329659.994 891516.7015 1639808.265 1223237.671 1141741.361 1166002.195 1308850.943 912216.054 679249.9146 853405.6645 711406.1405 685010.4506 657358.4399 559038.4553 604993.1345 553446.2741 513867.364 462346.347 434762.6708 479484.9246 468225.4847 474969.3276 104.10684 0 0 NA NA NA NA NA +VAR_52 104.1068605 104.1068184 104.1069068 47.85282296 47.6217667 48.23975206 17 17 0 22522641.03 21046758.38 20236414.7 21597321.42 21167282.93 22107473.68 21881244.56 21444889.62 14385102.63 14162844.42 14425208.66 8999598.477 8762967.245 8787332.356 5088336.163 5233837.87 5194325.615 595440.2216 583991.2142 562572.6256 355058.9421 330249.1413 351880.1329 104.1068605 0 0 NA NA NA NA NA +VAR_53 105.0333566 105.0332946 105.0334142 295.999357 295.4168119 296.5744376 16 16 0 340531.96 327625.6896 204313.3244 310451.2831 282455.4284 329431.4853 277752.633 289157.5929 136593.2321 138849.5916 127313.5696 72499.25184 67822.60618 63471.11777 32970.32096 42605.37704 39027.2932 12275.60068 11227.35211 7550.778228 5092.244049 7460.059236 7014.209669 105.0333566 0 0 NA NA NA NA NA +VAR_54 105.1102071 105.1101523 105.1102469 48.15826497 47.68133945 48.23975206 17 17 0 1052935.399 1068949.738 1042860.696 1094048.643 994324.5776 1173234.997 1009990 1071518.738 669820.0083 675667.5592 653245.8759 424142.044 424321.1397 386219.5209 226958.876 224063.8782 207097.1613 8770.96026 6242.564864 10218.92325 1542.262732 754.7570152 0 105.1102071 0 0 NA NA NA NA NA +VAR_57 107.0489852 107.0489445 107.0490305 70.36098074 69.66849878 71.50507266 14 14 0 89112.72603 82298.5254 114908.199 108782.8816 96347.34977 97739.3729 115179.2776 103374.9105 53679.08729 53449.8108 71519.86393 85166.73097 46735.73925 53916.32505 84806.61813 74744.63984 43672.15691 72179.21229 70937.84437 66150.89885 58267.40255 58856.77359 75831.96113 107.0489852 0 0 NA NA NA NA NA +VAR_58 107.049005 107.0489409 107.0490411 126.3723424 124.6991713 127.5040325 15 15 0 481237.341 412089.2869 375472.4749 430084.2421 396756.5069 427661.0239 485844.2773 474389.8959 211780.2434 218085.7254 234515.3142 121149.9347 109720.5257 122314.1682 109745.2648 78428.99619 106450.5695 57260.42676 68513.89297 51529.74015 56415.44709 48162.5635 49202.22429 107.049005 0 0 NA NA NA NA NA +VAR_62 108.0442399 108.0442006 108.0442879 77.4749591 77.30501645 78.05885121 11 11 0 122336.0407 92638.59208 78370.15764 99620.09869 94144.92375 101943.9241 92083.04981 99732.9693 46913.40207 45632.17517 50995.15564 31954.66972 35653.3416 28297.05441 23676.65844 17758.51305 10306.70886 15492.39457 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83539.49727 53925.92358 71401.30786 48562.25733 141.0656215 0 0 NA NA NA NA NA +VAR_207 142.0649036 142.0648242 142.0649423 254.6118877 254.0116891 254.9731768 17 17 0 1078865.339 940748.8349 651473.4718 870798.2938 863895.519 858793.6762 915275.9137 881995.3057 424081.6111 411967.158 407642.443 196565.9741 211107.85 186427.9649 97970.75365 91418.50888 98426.10392 0 0 0 0 0 0 142.0649036 0 0 NA NA NA NA NA +VAR_209 142.9382922 142.9382492 142.9383428 58.38993219 56.79303829 63.15276305 14 14 0 903981.706 705809.3864 1000469.315 947100.59 998393.0299 898599.2111 932183.0509 836266.9612 567822.2196 627761.6302 570175.4128 268883.5811 283875.8993 266464.3393 88407.04097 102662.501 82243.499 0 0 0 10949.80406 9024.982639 7597.753955 142.9382922 0 0 NA NA NA NA NA +VAR_211 142.9815957 142.9815444 142.9818171 62.34303168 61.95349499 62.75040746 13 13 0 110572.2465 112153.2009 133266.7079 135735.2664 120084.0812 90831.39112 103313.8904 147184.8365 91071.37508 115594.9851 123333.4361 87352.39173 96113.22224 97529.52961 70961.43655 65885.87938 77694.00329 5778.000348 6023.516331 7093.875823 0 2380.059875 0 142.9815957 0 0 NA NA NA NA NA +VAR_213 143.0727188 143.0726343 143.0727611 254.6118877 254.0116891 254.9731768 17 17 0 1164798.18 1077880.886 793635.7754 1043195.398 1018356.037 1001356.651 1036981.497 1020339.585 509306.2701 493931.3875 469968.8064 241395.0219 221566.4168 217962.7309 121302.7612 113140.7806 109733.6763 0 0 0 0 0 0 143.0727188 0 0 NA NA NA NA NA +VAR_214 143.1176399 143.1175877 143.1176559 189.6344705 188.6796651 191.0248095 11 11 0 126380.0577 75066.20687 68964.75443 87723.82416 90766.76886 91238.31604 86106.87311 85553.90218 49631.57269 55111.54471 56222.6871 42407.97711 34788.22675 46563.43263 22240.59881 21545.92341 35639.90676 21894.05414 29203.48032 14061.68949 9001.873136 11812.82539 18975.12823 143.1176399 0 0 NA NA NA NA NA +VAR_218 143.9965738 143.9964727 143.996704 41.80421598 41.70162536 42.35279865 20 16 4 805380.9166 824319.7637 1190641.362 956422.2143 965999.5255 1026405.198 1007430.992 948210.2515 693459.1459 723519.5242 765716.6134 554143.6293 614677.6425 563048.9969 384753.4354 405265.4614 399557.7871 174112.9384 162207.2942 197359.8974 94523.54388 89268.42571 174304.3939 143.9965738 0 0 NA NA NA NA NA +VAR_219 144.0441569 144.0439772 144.044267 254.59086 254.0116891 255.0679666 15 15 0 297806.5463 269485.12 219161.6908 273095.9695 234615.1195 244916.7203 247203.611 270096.7817 127196.9122 151046.0507 134697.7008 61244.51801 52876.96835 52499.44984 26516.20445 29006.27879 24905.29307 1104.480839 1233.035656 0 0 0 616.5487881 144.0441569 0 0 NA NA NA NA NA +VAR_220 144.0805185 144.0804601 144.0805836 308.1630609 307.7740097 308.3354672 17 17 0 1701508.352 1938527.758 2544213.099 2025620.69 2056692.495 1965721.459 1951882.45 2323420.932 950884.3966 945307.9841 1115821.091 506838.2753 478947.039 517833.3984 267995.0761 356340.7543 248563.3026 113422.3198 96588.18146 91581.95306 71250.43295 72893.25491 71077.57456 144.0805185 0 0 NA NA NA NA NA +VAR_221 144.0805386 144.0804703 144.0805815 254.6362915 254.0811791 254.9731768 17 17 0 10812786.26 9875755.476 7660789.387 9618039.082 9628085.072 9246413.323 9615287.687 9631126.723 4736687.756 4640503.161 4663338.3 2298297.729 2368574.268 2315804.289 1213561.564 1198332.646 1144187.246 52448.5585 56812.81736 35862.84811 34015.55177 64252.22036 40022.65735 144.0805386 0 0 NA NA NA NA NA +VAR_222 144.101661 144.1016046 144.1017126 50.91791051 50.84726896 51.46495804 17 17 0 50097689.29 45367351.01 39361549.2 45420708.5 44896368.38 45769069.5 44570628.24 45020648.14 26763082.53 26916390.28 26546134.7 15479517.63 15400726.3 15029297.75 8291547.967 8270709.03 8166275.159 62993.58687 70714.75364 82365.48173 35102.98768 43511.76419 39429.9341 144.101661 0 0 NA NA NA NA NA +VAR_225 145.0492754 145.0492381 145.0494122 60.54707528 60.10856325 60.63834513 17 17 0 1039591.783 844550.6594 724002.2381 913313.2004 882490.7007 810147.9254 745881.9323 829313.5994 433176.5499 421172.4346 421831.1118 241990.6191 253984.5045 234907.3733 107275.1022 107721.089 113538.9339 10743.17384 12937.70915 11729.67068 12069.48051 7492.09186 1333.775814 145.0492754 0 0 NA NA NA NA NA +VAR_227 145.0838588 145.0838105 145.0839246 308.1682691 307.6403629 308.389515 10 10 0 181030.7198 202520.2709 230807.6506 198849.8859 214963.8279 208189.4116 196301.611 193136.1955 102996.715 96577.54387 95559.56099 42167.68147 49048.55802 49006.9645 24960.5158 22951.07149 21291.69124 1995.893881 1385.362914 0 1787.905085 0 0 145.0838588 0 0 NA NA NA NA NA +VAR_228 145.0838914 145.0837653 145.0839349 254.6362915 254.0811791 254.9731768 17 17 0 1190651.058 1027421.414 839809.3542 1016653.224 1050279.136 973032.3321 1056772.15 1038378.138 454990.1211 487563.7553 482742.4261 247009.5253 230356.1319 246400.001 121549.7031 104539.9008 115868.7928 1347.262971 0 1659.170405 0 0 759.3163418 145.0838914 0 0 NA NA NA NA NA +VAR_229 145.1050013 145.1048418 145.1060174 50.91791051 50.78199502 51.44259089 17 17 0 3691091.269 3288022.172 2944556.108 3512509.703 3392758.29 3382007.608 3317808.643 3525073.985 1983884.944 1974705.128 1953207.869 1141785.704 1175360.661 1108333.578 647835.1277 596464.5838 594185.3294 649.7640504 3001.04092 0 0 0 1551.033652 145.1050013 0 0 NA NA NA NA NA +VAR_230 146.0597678 146.0597109 146.0598568 286.1846679 285.951011 286.4853605 12 12 0 702127.6412 473194.1042 493734.602 526265.9421 544062.8751 536114.4776 543138.2961 543611.4048 328287.7271 277478.497 290446.6143 195493.7053 203703.345 205093.9486 138411.5999 145870.2834 148458.492 94393.02828 90350.53933 71376.95148 91896.32389 82887.99065 71558.43911 146.0597678 0 0 NA NA NA NA NA +VAR_231 146.0597915 146.0597443 146.0598786 127.4305264 126.3456774 128.5925427 15 15 0 1355806.935 772806.7764 484162.066 852161.7284 923339.1243 945140.0222 869400.8979 910226.8528 459181.5444 490936.2409 486464.4165 287780.7096 290680.1668 269275.2184 187843.096 197782.032 183911.1719 80556.356 92464.83707 85400.31102 86350.0047 101119.1741 80827.01937 146.0597915 0 0 NA NA NA NA NA +VAR_232 146.0597966 146.059725 146.0598414 254.7453277 254.0811791 255.0381374 17 17 0 13259063.7 12157553.74 9031988.41 11466997.92 11811793.86 11200392.47 11549304.09 11498179.11 5750244.04 5719639.337 5547925.047 2831643.757 2882844.744 2857989.792 1487724.851 1400072.269 1422291.574 114328.9115 122785.2394 110789.5342 113132.0483 114585.8811 95188.58706 146.0597966 0 0 NA NA NA NA NA +VAR_234 146.092154 146.0919224 146.0923057 55.95044966 55.35689941 56.31513681 17 17 0 734974.9673 617198.1121 641923.312 649011.2784 726083.4282 680993.6886 663690.3708 687150.9628 469125.2974 431555.3444 416335.8061 247508.3728 243436.4974 250565.8663 119213.6572 115792.2666 128416.5527 2537.183482 3527.557004 2721.723019 2330.462759 2068.247334 0 146.092154 0 0 NA NA NA NA NA +VAR_235 146.117305 146.1171101 146.1173442 50.51803312 49.89964008 50.92697261 17 17 0 3473771.748 3176899.286 2678484.245 3191879.224 3153069.066 3204134.27 3195254.501 2923391.486 1954045.206 2111241.971 2096517.703 1244145.903 1251948.201 1333269.578 749323.8896 729618.6213 734895.7674 3220.745464 1551.337979 4222.077646 1200.693113 0 1397.137282 146.117305 0 0 NA NA NA NA NA +VAR_236 147.0438115 147.0437379 147.0438716 70.03675457 69.7219683 70.4203558 17 17 0 4985886.13 4551428.11 3977937.694 4424584.938 4586521.166 4502531.432 4519373.463 4561629.633 2253606.484 2426559.962 2403166.492 1194582.515 1221440.687 1239425.842 625314.8438 623021.0505 601215.6216 2439.773676 6657.970931 9180.335525 3550.486047 2501.436266 7448.36061 147.0438115 0 0 NA NA NA NA NA +VAR_237 147.0471741 147.0470544 147.0472032 91.44819656 91.11505713 91.78772859 10 10 0 142588.0678 131475.3783 53902.64064 112961.267 116149.144 112447.5357 97785.12824 115171.4324 45947.28043 37968.63254 41642.46447 35513.53278 18891.54646 18952.80261 10088.24887 10079.12931 6643.640946 0 0 0 0 0 0 147.0471741 0 0 NA NA NA NA NA +VAR_238 147.0632072 147.0629355 147.0640599 254.6956441 254.0116891 255.0381374 18 17 0 1304679.663 1213383.877 873015.1582 1089119.595 1111062.416 1103774.282 1192134.679 1121079.737 566375.9232 546384.2345 493857.3515 283396.624 257211.695 241172.386 119233.9018 148662.8648 140503.8312 9337.403445 563.8724023 1971.915327 0 0 0 147.0632072 0 0 NA NA NA NA NA +VAR_239 147.0761518 147.0760622 147.0762226 48.76259135 48.28156098 49.77836382 16 16 0 3319979.028 3434999.581 2844178.118 2955482.262 2870718.263 3303928.998 3490954.199 3116919.005 2830582.104 2903639.741 2877707.116 2488611.662 2556300.632 2359293.644 2430812.217 2584365.083 2530990.849 9071.644139 8527.456971 4133.940834 2193.125158 9365.550199 5420.199893 147.0761518 0 0 NA NA NA NA NA +VAR_241 147.112574 147.1125062 147.1126577 43.39830785 43.26916006 44.08904762 17 17 0 1724881.554 1483329.752 1406457.013 1695198.6 1736376.024 1678383.324 1710627.439 1639295.666 1223806.647 1321483.815 1302068.848 883451.2462 1047010.394 880824.0696 681006.6321 693032.1918 729898.1926 5828.904093 0 5920.861351 7086.559034 9555.520402 1022.571113 147.112574 1.56342856185767 147.1128044 Acetonitrile.2.Methanol.2 Solvent NA [M+H]+ NA +VAR_242 148.0390438 148.0390128 148.0390825 82.7496495 82.32495821 83.05144754 11 11 0 116947.2533 124479.3659 78150.45101 90543.59829 111653.2185 111700.2378 103026.4201 139002.4604 83677.18009 85672.16302 60597.6671 68524.02588 66213.11218 74563.32991 53865.02121 69310.51952 61632.90084 48668.14594 61702.09332 35296.00458 34731.62296 62265.23983 45795.85368 148.0390438 0 0 NA NA NA NA NA +VAR_243 148.0471662 148.0469611 148.0472131 69.88651932 69.38534315 70.32982532 16 16 0 426718.8037 406930.992 360152.8197 443565.0799 426162.7476 372335.6474 391377.8228 430941.883 226864.4466 230380.2277 204127.1364 104508.3486 103083.7306 105588.706 52239.80161 44173.6961 44706.12184 0 720.8469673 0 0 0 0 148.0471662 0 0 NA NA NA NA NA +VAR_244 148.0601901 148.0601149 148.0602905 49.34801849 48.82045075 49.85072208 17 17 0 777133.6612 667895.2763 657907.1246 697623.2119 654183.956 648407.2926 677688.6538 729657.0262 542566.992 604928.2428 601043.1539 437140.9701 454785.5416 447401.538 382964.9919 400558.2535 419173.6485 5254.525302 9185.611633 2887.745185 0 6102.607483 2124.854054 148.0601901 0 0 NA NA NA NA NA +VAR_245 148.0965651 148.0965144 148.0966775 64.39842901 59.797177 64.91751934 20 17 0 483799.3851 439850.1814 257757.359 390461.0942 343091.1941 378266.0324 469855.046 473527.3294 273847.605 273262.6128 303150.3453 122078.0697 133099.3455 145309.8753 103100.3686 129186.578 110988.2142 42998.02052 40620.23028 49438.12355 36453.02738 25581.02438 36372.15917 148.0965651 0 0 NA NA NA NA NA +VAR_246 149.0182601 149.0182196 149.0183246 76.48794439 76.21920923 77.01682218 16 16 0 94884.92389 123232.1241 90504.73264 103460.1115 87489.30651 100594.0444 111334.5715 92407.37082 64853.30797 67677.88873 62685.34609 47286.82896 51654.42248 39898.02474 38303.46088 33724.14313 31688.56625 0 0 0 0 0 0 149.0182601 0 0 NA NA NA NA NA +VAR_247 149.0182688 149.0182198 149.0183046 92.14934867 91.66654553 92.4898783 14 14 0 84305.8744 84837.38802 71068.85631 92542.05048 81423.22968 88304.25117 83896.24306 71130.46135 65261.85496 59963.30902 50177.10677 39611.48976 45448.55508 37029.54964 13807.48222 22157.60879 17731.66042 0 0 0 0 0 0 149.0182688 0 0 NA NA NA NA NA +VAR_250 149.0594594 149.0594087 149.059516 126.3723424 124.6991713 127.5040325 17 17 0 742771.1095 664875.7852 498876.7259 672417.8871 684317.641 677558.2446 612351.3333 654051.7836 340593.1718 338622.5958 355550.1644 212061.1298 193461.4442 192069.8139 101227.1427 115811.7518 120567.9576 46169.60463 44403.09861 26864.62628 39988.2796 32803.98183 53031.11504 149.0594594 0 0 NA NA NA NA NA +VAR_252 150.0135124 150.0134451 150.0135665 47.14698107 46.66791152 47.70300973 17 17 0 1476452.331 1578660.953 1369218.264 1485686.686 1413336.839 1473688.506 1507053.014 1503736.651 1133518.232 1060601.261 1043551.978 639937.0084 719315.1651 668027.793 570265.1036 654250.3036 584108.8351 2675.551811 2662.498865 3656.37043 0 0 0 150.0135124 0 0 NA NA NA NA NA +VAR_254 150.0580412 150.057494 150.0581495 62.24058508 62.09243916 62.60353647 17 17 0 3255574.166 3569078.127 1737361.62 2935574.742 2893754.962 2939659.034 2783324.825 2782404.591 1591879.595 1585337.448 1702137.177 907861.4121 949612.9313 883394.3491 459736.4472 490191.1623 464808.3205 0 0 0 0 1143.078325 1910.935016 150.0580412 0 0 NA NA NA NA NA +VAR_255 150.0771458 150.0771165 150.0771922 55.17561258 54.67694557 55.77579028 10 10 0 351738.9965 349666.4499 399783.447 394605.1078 388369.4396 347003.9713 393285.7724 366801.3007 230673.5723 279861.7096 233089.718 244510.8434 253770.2178 227371.7603 166995.6415 174239.3485 188631.2491 130832.5631 163969.7207 219611.4712 208059.3492 200706.8201 147126.3136 150.0771458 0 0 NA NA NA NA NA +VAR_257 151.0475439 151.0474983 151.047648 48.16531623 47.14467116 48.27214404 17 17 0 1546980.038 1229729.048 1037189.029 1228741.841 1294813.759 1312004.472 1236773.891 1280723.103 837003.2005 884823.1788 890791.2817 605193.6548 616885.2524 660590.5373 457071.1368 435584.5315 425561.4847 0 0 0 0 0 0 151.0475439 0 0 NA NA NA NA NA +VAR_258 151.061156 151.0610746 151.0612032 100.8920481 100.3467386 101.1868416 12 12 0 674464.535 561471.5802 470028.1959 541012.2092 521336.0307 515474.0047 520287.5721 589262.1072 313621.3099 310229.9386 383075.3205 278491.3077 235525.2042 261666.6602 209036.0672 202404.7101 233018.9813 147052.1476 157310.4429 216646.8816 208166.9846 199991.4121 153807.4525 151.061156 0 0 NA NA NA NA NA +VAR_260 151.0965407 151.0961882 151.0967523 85.79222384 85.59098108 86.36941359 13 12 0 237051.1651 158761.5232 199675.3569 201697.0911 158362.5484 151373.5227 191188.0149 214458.1231 92048.46331 115517.3212 111992.5938 111509.0224 110292.4776 62264.67724 71045.87063 86770.34394 113079.373 78232.91595 50969.9184 33965.7096 42981.63254 23929.47541 75001.44257 151.0965407 0.359372886688464 151.0964864 PEG.3 Polyether NA [M+H]+ NA +VAR_261 152.031561 152.0314944 152.0316097 48.15826497 47.25758152 48.76430775 17 16 0 710809.1475 659240.3103 568740.3995 654931.4415 581618.0665 677164.4932 693496.1288 546403.973 438869.3511 453885.9334 514867.8326 311403.037 306586.2109 315433.6504 217194.0902 250854.5509 190908.3192 0 0 0 0 0 1033.852505 152.031561 0 0 NA NA NA NA NA +VAR_262 152.0703486 152.0702925 152.0704012 172.7947122 171.0256231 174.2685854 17 17 0 9516670.464 8436079.874 6500027.808 8274397.624 8411504.12 8235531.465 8382999.042 8190242.344 4147825.426 4212821.309 4174607.797 2128586.333 2090180.03 2125770.205 1101423.345 1066771.95 1064305.778 86846.51833 68030.35397 78534.35298 72260.15166 84580.73541 80158.62896 152.0703486 0 0 NA NA NA NA NA +VAR_263 152.0703507 152.0702629 152.0703783 94.10184027 93.72324871 94.53905525 17 17 0 5863437.116 5086474.916 4136536.462 5243417.085 5172173.199 5235423.375 5260553.647 5201204.818 2424110.565 2439185.777 2472112.444 1259500.419 1257105.903 1301912.833 702760.7118 679056.8782 694199.6724 143733.2098 137703.529 113349.3652 135712.7886 135493.8309 120458.0732 152.0703507 0 0 NA NA NA NA NA +VAR_264 153.0655974 153.0655536 153.0656638 79.63615633 79.24643923 79.75759763 17 17 0 14666352.72 13190587.3 11728621.08 13327974.73 13226821.88 13297469 13052696.11 13184132.61 7510747.667 7409570.318 7497115.762 4099727.601 4063172.788 3961138.023 2073026.293 2020719.694 2065404.989 188665.2246 185011.0367 172508.2441 172395.3321 175199.5384 162073.3944 153.0655974 0 0 NA NA NA NA NA +VAR_265 153.0736921 153.0735832 153.0737687 94.01777558 93.72324871 94.65667418 15 15 0 493391.1182 439975.6733 318769.0505 434644.8091 414221.1224 449682.5926 432681.3795 436199.7736 190238.8389 185628.8674 192641.3742 86686.57494 80102.30147 91985.90221 47252.84277 37627.3236 44345.37596 0 0 1791.7086 0 1130.18385 0 153.0736921 0 0 NA NA NA NA NA +VAR_266 153.0737019 153.073596 153.0752944 172.7678708 171.0256231 174.2685854 16 16 0 821979.5534 730446.0874 569176.2784 732123.9786 719469.2031 730202.6236 744251.6473 716709.0627 363754.7523 364107.2336 351542.2268 252657.9055 155126.3208 168533.989 86074.64446 81883.22657 80647.04318 610.3947432 677.6642582 0 0 1195.385263 0 153.0737019 0 0 NA NA NA NA NA +VAR_269 154.0495559 154.0490835 154.0496479 77.46312058 77.19816086 78.05885121 17 17 0 1061877.949 1170643.95 826013.7999 939003.9638 931543.3556 1006394.005 978060.8588 986701.706 469631.1886 466685.8481 444955.6694 199887.9332 212999.1287 194517.5927 90494.55376 88643.05755 98164.41641 39311.07482 48353.10889 33996.68639 27452.08682 42410.35637 41585.42583 154.0495559 0 0 NA NA NA NA NA +VAR_270 154.068928 154.0688602 154.0700228 79.6605444 79.40011079 79.79557283 17 17 0 1119559.458 1017201.391 880082.0629 951282.5412 1013214.833 951159.3217 962846.3686 972290.0403 531343.3938 543335.2979 527079.1043 327959.3759 285120.8046 281862.6354 159039.9921 152053.9431 128294.2871 0 989.0936875 0 635.4413666 0 0 154.068928 0 0 NA NA NA NA NA +VAR_271 154.083606 154.0835318 154.0838297 82.79915093 80.20775018 83.05172496 12 11 0 641799.127 461602.9203 485424.9464 506728.6905 477718.2958 493068.0806 515751.8287 506073.0798 191592.1173 161047.8317 183966.0568 64039.5659 50190.86197 58492.89316 7042.298547 11169.59626 8769.136159 0 0 0 0 0 0 154.083606 0 0 NA NA NA NA NA +VAR_272 154.1223586 154.122324 154.1224348 275.0385027 274.68607 275.4482019 12 12 0 128582.2297 106068.0486 84058.00188 105181.4747 96750.31969 107451.22 97154.83779 98066.66858 41193.6049 53755.65583 50350.28865 31121.79448 28157.38148 34157.38283 30092.4456 24761.61174 24391.73116 7484.827911 12571.52365 13809.64061 10753.522 4809.179355 6869.448327 154.1223586 0 0 NA NA NA NA NA +VAR_277 156.0765016 156.0764096 156.0765705 45.01425299 44.47260812 48.09798395 19 17 2 4162670.166 3760152.063 3273050.943 3799765.344 3695722.971 4146723.064 3718957.167 3658307.674 2856198.722 3096757.374 2986056.259 2186211.415 2189996.028 2143867.44 1641899.552 1760139.675 1480968.81 92195.18233 73904.07876 93712.63948 112663.4651 141374.3861 113317.016 156.0765016 0 0 NA NA NA NA NA +VAR_280 157.0757702 157.0757075 157.0758303 254.7586575 254.4198714 255.0381374 11 11 0 156949.8449 138101.7781 111370.0951 135707.4833 91698.82156 127908.5867 120686.6739 138103.8117 59070.98608 63333.68842 70602.13816 37326.34287 40894.88986 30836.8288 18643.63046 20526.6845 16660.2928 0 0 0 0 0 0 157.0757702 0 0 NA NA NA NA NA +VAR_281 157.083249 157.0831982 157.0836121 140.7062306 140.2932059 141.1505874 9 9 0 76562.11287 73077.32245 68194.3801 68495.79654 68524.94307 75685.87146 68346.13459 65937.60889 22600.83965 24949.57811 37554.78007 13541.33201 8548.711082 13032.10154 8264.223355 4168.513686 3272.396305 0 0 1472.544397 640.8269102 0 0 157.083249 1.69973566054774 157.0835164 PPG.2 Polyether NA [M+Na]+ NA +VAR_282 157.0832878 157.0832283 157.0836492 165.2822579 163.1965369 167.0133432 12 12 0 209634.5775 194914.0618 170173.0386 192515.3214 184927.8042 178482.9017 180177.4606 176873.707 82386.98472 88677.37602 71468.05108 36804.10684 35776.15032 43284.34612 14402.21215 16406.0773 13854.16599 0 0 2351.501802 1117.030706 2572.050198 0 157.0832878 1.45527893642674 157.0835164 PPG.2 Polyether NA [M+Na]+ NA +VAR_285 158.1172769 158.1172241 158.1173557 56.79354723 56.45446976 56.94172056 17 17 0 1649432.453 1573772.402 1420420.88 1511475.345 1592565.395 1482488.017 1434703.36 1466211.333 840526.4333 831145.5412 883399.6954 494473.2346 432277.0716 445872.8476 239357.3335 244011.3386 215647.3996 7350.522451 10235.50224 9373.184985 10176.81782 10743.49209 6687.90298 158.1172769 0 0 NA NA NA NA NA +VAR_286 158.1173077 158.1172195 158.1173549 250.9223476 250.714447 251.6289772 9 9 0 114730.6835 82788.28093 250874.384 130948.6094 111860.8539 159994.215 101026.449 109905.2064 119911.3158 51877.29496 141492.0579 72724.0071 76368.74813 69958.18296 32711.71385 44631.95893 40131.23591 25807.35378 23954.11777 37481.23071 37425.81418 44961.89849 21782.69738 158.1173077 0 0 NA NA NA NA NA +VAR_291 159.0274626 159.0273717 159.0275237 59.50021321 59.02221187 59.67491154 17 17 0 1243067.684 1177247.306 846936.7728 1068345.471 1046022.328 1127484.143 1097355.566 1100995.6 533462.5791 584196.948 579513.3075 319705.0497 302460.5627 281505.5005 148681.9771 158456.8523 139985.9839 0 0 643.9969953 0 0 0 159.0274626 0 0 NA NA NA NA NA +VAR_292 159.0761657 159.076105 159.0762265 49.24135314 48.70250704 49.84273149 17 17 0 1030887.213 1026912.724 975972.7675 1084493.289 1038996.93 1024716.995 1136513.239 1058973.844 890316.5504 922641.861 870450.1481 800950.7375 733273.3558 692001.5684 654722.6478 769637.6109 690388.4263 20154.08723 17992.21777 14549.55553 34311.53773 38417.75291 20635.05736 159.0761657 0 0 NA NA NA NA NA +VAR_294 159.0914142 159.0913425 159.0915338 254.6459604 254.0811791 255.0381374 17 17 0 3177622.7 2902586.281 2211442.269 2939012.719 2919576.955 2760242.95 2823418.255 2748293.913 1377223.958 1382299.459 1357375.03 667759.3701 699047.3611 689584.4054 345935.1676 318913.1896 317094.5813 0 0 0 0 1806.507355 0 159.0914142 0 0 NA NA NA NA NA +VAR_298 160.0342783 160.0342253 160.0345791 50.37218746 50.24443792 50.96469554 14 14 0 1027401.452 850838.5338 555487.6404 783019.0708 745703.0325 786492.7813 772356.4959 810018.8753 372084.2515 332215.2589 319142.846 152501.2036 137827.4278 184008.927 75524.50962 56970.8176 81200.83065 0 0 0 0 0 0 160.0342783 0 0 NA NA NA NA NA +VAR_299 160.0754512 160.075345 160.0754795 254.6459604 254.0811791 254.9731768 17 17 0 891818.8958 807662.5284 620002.719 699720.7675 777090.1756 739499.0383 763654.6375 757109.6589 358420.3317 363456.741 360557.3446 170327.7202 173760.395 160444.2962 80536.52811 92733.14458 95598.50256 7809.952298 10362.10057 10784.51766 8714.508078 6286.015321 8171.918966 160.0754512 0 0 NA NA NA NA NA +VAR_300 160.0947735 160.0946991 160.0950888 254.7453277 254.0116891 255.0381374 15 15 0 351689.9768 277426.8904 217902.3862 288447.0607 301988.8611 234275.0142 281079.1195 301314.8975 123356.2616 127940.0732 106639.0068 73864.5936 67115.19138 56733.54121 32339.98854 26936.36831 32057.14158 0 0 0 0 0 0 160.0947735 0 0 NA NA NA NA NA +VAR_301 160.0965787 160.0965032 160.0966278 49.29409658 47.62914857 50.38879384 16 16 0 496399.2283 383516.4052 383509.4764 455310.3373 473819.7962 463199.847 511634.6133 505137.2667 499354.2032 442485.7341 504236.0494 474902.6601 381894.523 336157.7337 274298.8273 287550.9992 252598.5509 2199.879564 2899.122406 0 881.2567743 1163.345925 0 160.0965787 0 0 NA NA NA NA NA +VAR_302 160.1077913 160.1076934 160.107879 69.23532824 68.72701249 69.54885292 16 16 0 446708.8235 527648.4694 430004.1392 481043.6116 470716.7025 475973.592 484841.5176 489453.1733 250245.2049 255390.5707 264577.5914 118020.0972 118404.5058 111447.8895 47389.86491 54668.59497 46172.14115 0 0 0 895.8956896 0 0 160.1077913 0 0 NA NA NA NA NA +VAR_303 160.1329365 160.1328989 160.1330541 55.15842892 54.70864439 55.23675055 17 17 0 7365621.234 6630873.254 5403392.493 6689800.448 6556843.843 6517841.812 6422416.617 6418326.105 3321221.027 3411079.03 3510078.364 1774044.821 1711474.468 1789577.424 925454.4874 911866.9972 857198.1775 0 0 1116.721728 0 0 0 160.1329365 0 0 NA NA NA NA NA +VAR_304 160.1693185 160.1692761 160.1693579 290.7036812 290.5066959 291.0859199 9 6 3 95558.30507 81152.43801 79573.48247 80217.13528 84879.54788 91268.71261 87935.31233 96000.08399 40880.02923 54002.40231 41362.08622 27340.46481 32725.67445 27967.50921 23072.34268 16746.19992 15661.88597 77545.75174 83999.93274 87358.98628 3033.325953 4867.769913 2984.235337 160.1693185 0 0 NA NA NA NA NA +VAR_307 161.0182242 161.0181957 161.018266 108.5782089 108.1197353 108.9845401 10 10 0 136883.8611 74317.20736 8335.13304 84526.55082 71928.26762 80159.26456 72835.74549 77723.67572 28027.26977 35547.17839 43403.27702 10264.90126 14767.0912 20939.56661 7477.436906 5501.012545 3888.686534 857.0564963 688.0222262 0 0 0 0 161.0182242 0 0 NA NA NA NA NA +VAR_308 161.0221772 161.022128 161.022233 322.0710913 321.7812556 322.2972569 11 11 0 163666.752 372622.6616 225380.3626 295762.0453 284808.7634 243516.1913 263438.1542 272880.6627 113825.9455 124525.609 132649.6241 49146.26141 60027.94422 59005.30113 20550.16702 24585.04589 28492.7934 879.5243847 0 0 3815.948413 5848.532877 2908.388906 161.0221772 0 0 NA NA NA NA NA +VAR_310 161.0376624 161.0375363 161.0377193 53.60273597 53.26578381 54.14668298 14 14 0 494210.9498 263939.6851 0 441290.7093 463515.197 373323.3326 457841.461 367267.7195 194247.5841 195668.7285 204006.6961 105407.6794 104433.0522 136551.0627 39445.94295 50908.56281 53057.77365 0 0 0 0 0 0 161.0376624 0 0 NA NA NA NA NA +VAR_311 161.0706306 161.0705222 161.0706983 377.0470834 376.7388859 377.31274 9 9 0 491544.3937 281749.0028 159130.172 328828.7482 316600.4947 288998.1455 272923.3123 323346.9667 105010.651 98977.55868 92012.9457 30881.18454 41572.62769 42696.76217 16346.80813 16666.00971 13444.23305 6343.907983 8309.972366 9367.18776 6752.123339 5656.247078 13450.63295 161.0706306 0 0 NA NA NA NA NA +VAR_312 161.1362818 161.1361823 161.1363562 55.16402312 54.68732038 55.30939272 16 16 0 493708.7126 423175.632 381889.2052 488927.2825 541375.7073 397213.791 464549.1438 385026.0862 260016.3382 262514.7149 282759.0731 116932.7485 111749.3092 132518.3796 66963.75743 67700.47553 66939.19538 0 0 0 1039.059237 0 0 161.1362818 0 0 NA NA NA NA NA +VAR_314 162.0134627 162.0133603 162.0134988 57.35703163 57.23798937 57.39434957 9 9 0 330200.1859 266433.4209 195013.2932 277827.816 252260.4092 289845.1236 259458.9356 292448.241 116569.2603 102099.8194 87719.87235 20913.75568 38824.75085 39663.89567 12582.09041 10385.55371 10446.29914 0 0 0 0 0 0 162.0134627 0 0 NA NA NA NA NA +VAR_315 162.0498728 162.0497698 162.0500102 55.22813597 55.08436302 55.69125343 17 17 0 3669898.191 3226558.586 2586590.624 3093448.88 3329357.757 3370672.695 3038315.433 3089408.064 1359891.485 1280070.663 1247901.867 522754.3082 525109.0252 540128.8483 211856.1821 195830.1882 224661.6744 0 0 0 0 0 0 162.0498728 0 0 NA NA NA NA NA +VAR_317 162.0758106 162.0757818 162.0761651 55.69683124 55.22448557 55.95044966 13 13 0 118478.4219 174409.6055 361403.7304 209008.4805 227262.2052 209889.5955 207244.1597 223136.9336 161530.572 127793.6348 153758.6928 86750.70919 105786.0722 100095.3758 47327.09989 67453.52868 63687.58885 20553.69981 0 0 61203.00519 71620.12749 97081.27236 162.0758106 0 0 NA NA NA NA NA +VAR_318 162.112194 162.1121336 162.1122506 48.70342434 47.8317163 49.31345813 18 17 1 137274419.2 136155171.7 119068340.7 131227224.6 132050290.1 136295415.4 132351377.5 132190803.4 111189460.5 112897612.2 113636780.3 84548888.25 83229087.65 84613558.13 59797384.94 58445937.23 57001936.31 30966.02801 43040.68817 42841.74512 32205.44293 17702.76014 27011.25766 162.112194 0 0 NA NA NA NA NA +VAR_320 163.033883 163.0338274 163.0339357 193.3753953 192.2736328 194.9304297 13 13 0 107158.5649 110473.8926 86981.80444 107005.5346 103734.9094 97715.72863 92498.33214 113807.7086 59717.88788 57839.07408 54018.18347 27030.52377 29233.8266 27141.13617 10041.7112 6283.252357 16476.64512 0 0 0 0 0 0 163.033883 0 0 NA NA NA NA NA +VAR_325 163.1155176 163.1154578 163.1165571 48.70434165 48.21830024 49.31345813 17 17 0 10388390.89 10381744.83 9306957.991 10180012.83 10233569.15 9792851.261 9912660.406 9830567.88 8717155.696 8690023.271 8305021.308 6647584.977 6403485.871 6407803.559 4467035.377 4528491.507 4553001.131 1399.727622 0 0 1205.917333 0 0 163.1155176 0 0 NA NA NA NA NA +VAR_327 164.0291187 164.0289641 164.0292379 48.15826497 47.25758152 48.76885884 17 17 0 3001013.073 2778070.552 2444634.182 2717889.058 2728109.748 2747548.493 2985788.619 2621984.585 1857735.981 1900306.861 1780423.827 1308224.258 1237478.279 1271684.229 774147.8014 881330.2367 863008.5599 1888.1882 0 0 1134.533811 0 0 164.0291187 0 0 NA NA NA NA NA 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30448.29417 40844.01922 16131.59819 0 715.4005583 0 0 0 0 165.0131302 0 0 NA NA NA NA NA +VAR_332 165.0543573 165.0542649 165.0544252 70.21751151 69.81107986 70.4203558 17 17 0 20907590.98 19000735.87 16500292.66 19132341.45 19220418.87 18595612.49 19253265.74 19417244.51 9851911.564 10110864.34 10220759.54 4950611.385 5296247.815 5212231.613 2608420.122 2640463.107 2549697.507 39627.46722 46489.41497 27404.02259 17989.57468 10499.38952 14980.36205 165.0543573 0 0 NA NA NA NA NA +VAR_334 166.0495962 166.049554 166.0496737 82.65459331 82.20701277 83.46896965 12 12 0 111040.5106 104529.6391 87157.08113 94928.53122 82461.8331 87229.6836 112879.6813 100638.1578 43277.43439 57321.63589 45624.26875 26406.50581 35521.53001 32369.52469 10298.23715 11236.61539 11659.69692 11508.30784 9752.999189 4448.251219 2022.245804 5969.732364 4984.008274 166.0495962 0 0 NA NA NA NA NA +VAR_335 166.0576818 166.057599 166.0587274 69.88692033 69.69589742 70.4203558 17 17 0 2058523.111 1812644.538 1615894.599 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357072.5467 483056.4886 243310.9794 370150.776 382733.4828 334407.0694 319106.366 375167.3372 148709.4447 160839.9458 165354.1443 84945.40576 70096.04563 74976.42872 36226.5007 32453.44693 38290.15873 0 0 0 0 0 0 225.0729456 0 0 NA NA NA NA NA +VAR_670 225.195742 225.1956583 225.1958281 530.0549757 512.8236212 542.412477 25 17 6 2749999.257 2754858.929 3709880.301 3083539.277 3601835.991 2671030.504 3058335.578 3261025.241 2551069.397 2087065.202 2588697.352 2420540.593 2366445.048 1912846.627 1792854.841 2401688.101 1992405.818 991528.9606 2168616.372 1543952.274 1865681.274 2312248.834 1988897.418 225.195742 1.76291077475168 225.1961394 1,3-Dicyclohexylurea unknown NA [M+H]+ NA +VAR_671 226.0236811 226.0236151 226.0237997 126.5238297 125.7968426 127.5040325 13 12 0 78531.14756 133722.5845 70964.11166 103800.9396 108571.2141 105224.4533 109688.7658 88985.33764 79135.39548 81040.00198 79009.70118 43369.07328 49437.74816 57514.64499 28149.59312 30565.29069 29174.74508 0 0 0 0 0 0 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1153.576337 270.0547299 0 0 NA NA NA NA NA +VAR_970 270.1053671 270.1053304 270.1054653 395.5236922 395.1058003 395.744656 9 9 0 197402.9422 87744.80544 253835.5874 176374.1437 184418.0094 176841.4515 147203.1901 145556.8532 74664.38237 82120.04799 86100.61851 32125.23088 32947.97189 26143.82018 22638.19894 14862.60081 14181.69442 0 0 0 0 1344.910838 0 270.1053671 0 0 NA NA NA NA NA +VAR_971 270.1288188 270.128806 270.1288943 286.0849386 285.8664527 286.3919814 9 9 0 150434.356 137357.113 112151.072 138410.3324 144106.1981 131223.0861 125725.5013 119304.7754 63303.76043 56050.79004 50399.10209 28758.54073 29035.77225 21786.23735 8287.623806 12841.5093 10929.59429 1995.922875 0 0 0 0 0 270.1288188 0 0 NA NA NA NA NA +VAR_972 270.1387851 270.1386135 270.1388548 395.8094211 394.6679452 397.0018794 16 13 3 102517.1767 96828.95291 69156.40719 82266.50536 81512.15266 107000.2061 87360.81519 78521.74183 56346.98004 56858.81842 54431.58332 49278.73561 40500.41281 38288.07369 32535.94466 33062.58216 48495.79086 26853.34012 16586.00829 37042.40532 37719.13468 41581.23158 30437.83006 270.1387851 0 0 NA NA NA NA NA +VAR_980 270.9575782 270.9575107 270.9576787 55.7110267 55.22813597 55.95013465 17 17 0 4672776.19 4361526.92 3166507.241 4047466.578 4200139.692 4460759.267 4122804.373 4181478.238 1757458.493 1769078.424 1707309.562 753617.5034 748512.461 777222.3394 342338.3578 341156.6881 353135.2819 0 0 0 0 0 2570.775809 270.9575782 0 0 NA NA NA NA NA +VAR_981 271.074141 271.0740763 271.0742081 118.8802597 117.4621257 120.3036625 13 13 0 147755.2748 161099.076 91484.25398 141496.004 135751.3952 138858.876 136259.4878 134100.2799 58610.73182 66837.12104 62516.88552 27450.42097 28379.32357 33429.8044 15895.66605 14359.16469 15111.87614 0 0 0 0 0 0 271.074141 0 0 NA NA NA NA NA +VAR_982 271.0919223 271.0918555 271.0920555 81.71513374 81.24722619 81.95874967 14 14 0 426308.0888 372211.7911 304718.7461 348603.5679 380148.4305 377805.7842 401629.6422 416030.3942 149029.2745 161463.3237 141243.0808 55590.40597 53698.33499 55351.09986 18310.48076 14322.6542 20903.4511 1241.554932 0 0 0 0 0 271.0919223 0 0 NA NA NA NA NA +VAR_983 271.1146878 271.1145335 271.1149748 342.4873602 342.0265568 343.0105999 23 17 6 251827.8886 238926.6225 192906.6597 233462.0869 262121.3085 257785.9582 278434.3703 256171.1778 102336.8342 115662.0438 116494.5789 86783.13578 76965.5949 90063.39875 71198.65612 73733.09535 71763.77786 73792.8854 73294.02805 74896.11333 63364.68576 72856.36155 74616.9323 271.1146878 0 0 NA NA NA NA NA +VAR_984 271.1717747 271.1715162 271.171908 459.4071795 442.741605 460.380679 20 13 5 907076.6902 1017411.293 1085026.92 2150152.879 1207896.392 2116088.965 2145266.999 2088766.45 868396.6476 871905.3067 830144.694 968599.9863 826879.4496 769891.7247 840873.3955 848195.1699 775816.3181 1239095.774 1256352.117 775959.779 748077.6501 1826585.246 930395.2016 271.1717747 0 0 NA NA NA NA NA +VAR_986 271.2414733 271.2413652 271.2417109 565.1816462 564.8831984 565.7500974 9 9 0 219056.8435 147614.1288 163514.7722 149446.1552 123490.8931 134587.0139 150150.9892 125530.5025 59170.92874 65952.34514 66575.19779 15994.43532 15518.34201 8343.520814 7877.472025 0 0 0 0 0 0 0 0 271.2414733 0 0 NA NA NA NA NA +VAR_989 271.9643377 271.9640366 271.9644573 48.21974804 47.25758152 49.24135314 17 17 0 2119471.762 1744653.596 1476879.81 1468259.384 1485888.316 1773760.004 1792467.759 1748484.528 1008508.464 966996.6628 1116336.613 630351.7589 614985.5894 600424.4122 420886.888 358765.1792 456033.2443 0 0 0 0 0 0 271.9643377 0 0 NA NA NA NA NA +VAR_990 271.9766074 271.9764455 271.9767282 69.93004223 69.66849878 70.43164666 17 17 0 194280.5659 172894.1143 150162.6655 192926.5733 178830.5428 182942.6794 185292.0758 195862.0592 141410.397 144387.7438 140285.9803 98578.44338 105993.8212 93941.77517 68140.94327 77688.6857 73053.96031 0 0 0 0 0 0 271.9766074 0 0 NA NA NA NA NA +VAR_991 272.0200747 272.019976 272.0201882 126.6224367 125.2480072 129.0870858 10 10 0 68295.41602 80497.57012 73080.63282 72654.93621 103347.5874 66902.43023 92542.25505 81620.90108 73907.846 67481.056 75934.88311 53467.41497 55807.09432 67499.56113 32477.88431 27489.36004 31417.28459 0 0 0 0 0 859.0801846 272.0200747 0 0 NA NA NA NA NA +VAR_992 272.1850311 272.1849831 272.1851492 377.0470834 376.7388859 377.3713201 9 9 0 243539.9715 200221.4567 115431.332 150723.1538 173381.3184 199276.2817 192749.7251 220428.3932 99954.17342 102485.1472 81873.35723 45184.84722 40063.17984 57071.31841 26598.99837 20745.08005 27486.90747 0 1335.158006 6496.398411 2933.991651 0 2854.111615 272.1850311 0 0 NA NA NA NA NA +VAR_993 272.2578673 272.2577504 272.2579842 577.6333069 577.2917457 577.9387377 23 17 6 1586137.383 1523549.613 1642593.987 1514706.988 1407656.434 1479146.532 1535842.698 1482995.412 1106798.494 1109480.323 1099440.922 988447.9068 948457.4361 951979.1977 898836.1719 905081.6164 863283.0063 843190.8476 860857.6924 810103.8775 800099.3464 804718.7733 838265.2592 272.2578673 0 0 NA NA NA NA NA +VAR_997 272.9546123 272.954389 272.9547387 55.69683124 55.22813597 55.90603338 17 17 0 1421798.644 1342785.183 1004448.034 1210552.057 1296407.701 1378369.969 1315513.643 1295884.43 532321.4431 515889.6868 501428.4999 226386.4507 227264.906 226058.2177 117267.3919 111188.576 103588.4405 0 0 0 3021.157574 1027.188462 3646.989649 272.9546123 0 0 NA NA NA NA NA +VAR_998 273.1666932 273.1665374 273.1671353 361.3617184 360.2285956 361.9606111 13 12 1 62477.35717 67492.29097 77846.01074 65289.67096 91864.75023 67560.76184 66116.12078 70612.12834 36303.4834 45299.70105 48106.92838 34380.95222 32068.89177 36757.17279 34887.39828 23015.35034 41970.19893 24524.52826 18578.14117 18210.53786 25528.50298 33317.366 25734.40335 273.1666932 2.02513708212213 273.1672464 PPG.4 Polyether NA [M+Na]+ NA +VAR_999 273.2612473 273.2611135 273.2615864 577.5674695 577.0656949 577.9223088 24 17 6 242208.4282 206986.9786 244401.9388 205442.8973 222088.0578 245290.0213 218902.2141 203965.9638 169670.9991 161441.1658 161487.659 129317.9474 144212.0527 164735.6402 130263.9225 120634.0135 126865.0973 109718.8464 122608.4117 126120.1947 99257.00554 105212.7775 115766.3963 273.2612473 0 0 NA NA NA NA NA +VAR_1000 273.9541142 273.9540311 273.9542463 295.0745384 294.8419916 295.3165839 13 13 0 137576.9162 171979.8095 125989.2663 146339.2808 146705.7743 144824.736 149270.3833 146301.9873 93960.94941 77637.27176 84296.26885 45313.62241 44521.91413 40964.98338 19692.24836 19807.43041 15202.98605 0 0 0 0 0 0 273.9541142 0 0 NA NA NA NA NA +VAR_1001 273.9613719 273.9611989 273.9614763 48.63395131 48.15826497 49.30080517 11 11 0 602067.0321 397655.5657 465777.5509 448618.4429 364544.0649 378393.7937 464467.7587 469931.0959 276071.3819 293727.8969 286378.6627 198882.7314 135839.9735 192459.0967 113015.6115 126114.1706 144120.1566 0 0 0 0 0 0 273.9613719 0 0 NA NA NA NA NA +VAR_1002 274.2007542 274.2006697 274.2008446 395.872817 395.6542462 396.3258457 17 17 0 1124315.698 801817.6718 1860688.534 1321523.46 1245863.694 1262434.344 1326723.074 1231303.929 612541.4839 625532.9712 629516.0954 292367.0639 302434.6643 283389.948 151793.5062 155155.6154 128637.0543 5190.41931 5256.964849 7032.180962 3194.765237 0 6344.286006 274.2007542 0 0 NA NA NA NA NA +VAR_1006 275.0601616 275.0599373 275.0602643 254.7595906 253.8806301 255.0679666 16 16 0 223813.2906 208360.639 186844.964 221308.5992 193327.5103 204955.3457 259510.7252 232544.0717 145420.2371 133428.0401 130847.007 80608.39501 76211.17219 72133.39591 51494.60192 40009.79498 36442.22384 0 0 0 0 0 0 275.0601616 0 0 NA NA NA NA NA +VAR_1007 275.0649147 275.064613 275.0650199 533.4507498 533.2259065 533.6066907 15 15 0 1087071.339 1027061.56 819308.3152 1059245.196 980337.4473 1010051.707 1002102.768 1032064.014 562148.3363 573181.647 558896.1027 246337.4634 273846.3545 296960.7686 105229.4067 116532.8675 133947.1843 0 0 0 0 0 0 275.0649147 0 0 NA NA NA NA NA +VAR_1008 275.2040135 275.2039321 275.2044219 395.8891882 395.6747067 396.4041627 9 9 0 154930.8869 109835.7325 261549.3152 158586.0614 133482.0179 157475.4106 154577.4293 158693.3381 64998.80939 57407.21353 82521.27961 41886.84866 42256.8313 34202.6942 18537.54406 22623.37009 24541.53179 2330.703978 0 1645.766104 0 0 0 275.2040135 0 0 NA NA NA NA NA +VAR_1010 275.9907111 275.9906237 275.9908488 136.6779582 135.2500941 138.5642165 14 14 0 240729.3897 228115.1667 142345.9866 220144.2925 220697.7802 214334.3847 197804.1434 196900.2543 104316.2093 100936.4762 98937.81805 48197.40772 51209.75002 54956.00729 23216.85732 17111.17327 16136.05542 0 0 0 0 0 0 275.9907111 0 0 NA NA NA NA NA +VAR_1011 276.1184677 276.1183384 276.118775 50.30896663 49.29419894 50.85378305 11 11 0 182858.3391 218402.5287 191652.4447 232816.6463 232130.2724 197296.7435 281198.1176 231332.6089 202497.2328 221929.3134 199291.8985 191696.4171 210761.223 195306.8591 139195.9779 130697.8466 139339.06 0 0 0 0 1833.932985 0 276.1184677 0 0 NA NA NA NA NA +VAR_1012 276.1354985 276.1353589 276.1356025 255.2999176 254.9591167 255.5777549 10 10 0 320160.1447 264841.251 211926.2322 267002.7188 305578.3146 274366.1011 270553.2656 265653.8809 118831.408 133637.199 113594.826 56071.69688 53227.96087 56509.23281 23564.80602 25003.98675 26273.19416 0 0 0 0 0 0 276.1354985 0 0 NA NA NA NA NA +VAR_1013 276.1435827 276.1434982 276.1437021 78.14956139 77.84806748 79.06291298 17 17 0 13529623.81 5926024.316 8074680.08 9260609.422 9191130.632 9226387.755 9289522.754 9235407.072 4067727.964 4144606.344 4180715.607 1818445.127 1849544.195 1863763.608 802278.3377 772967.1224 800672.2887 7971.928032 8899.737681 9850.302408 628.5761266 0 0 276.1435827 0 0 NA NA NA NA NA +VAR_1015 276.1799805 276.1798572 276.1800088 250.9014597 250.5832413 251.2015744 11 11 0 178300.6376 157204.9048 115995.4918 152180.8155 164540.9948 159780.4034 136800.3933 144663.1435 83770.70076 65072.34962 61008.34796 38599.00595 40250.28716 31282.73048 15046.74682 13169.89936 13451.08931 0 1006.156086 0 0 0 1300.195879 276.1799805 0 0 NA NA NA NA NA +VAR_1021 277.1404834 277.1403867 277.1406359 428.045236 427.2050116 429.014782 10 10 0 258501.4479 278373.1461 255871.9328 261213.7915 306362.977 284892.4438 286119.7349 253329.2471 169367.4952 185714.1612 233562.4898 144703.4755 133915.2577 132904.718 131409.3745 149099.0972 93504.31282 102658.5567 104414.195 117298.31 96268.2135 109591.7053 113961.2957 277.1404834 0 0 NA NA NA NA NA +VAR_1022 277.1470146 277.1465996 277.1471332 77.84806748 76.35792061 78.11129021 17 17 0 1704008.798 698719.7222 982777.7667 1114503.315 1150374.574 1131501.287 1172527.76 1165944.842 482262.3318 502198.6619 521534.1497 233702.0418 234401.0278 215990.4858 85198.86062 94660.09875 103135.6831 3001.01917 0 0 0 0 1234.696196 277.1470146 0 0 NA NA NA NA NA +VAR_1024 277.2156094 277.2153803 277.2156767 629.9284526 629.8097018 630.478853 10 10 0 351682.146 292089.4697 243208.0569 247631.246 222543.3262 238977.1606 230700.5942 246399.452 137430.4641 132511.4416 117134.0234 82983.97131 90811.08384 106966.6451 72588.42887 76474.53627 51516.87614 35286.73447 69053.56943 35998.78001 31644.15198 19134.32937 29329.36456 277.2156094 0 0 NA NA NA NA NA +VAR_1025 277.9636438 277.9634949 277.9638673 126.5824399 124.6991713 128.0482876 9 9 0 80863.13115 79756.88924 80045.89267 70476.53832 84478.24782 78678.90834 84190.44348 62262.40464 56865.00353 76165.94421 85428.42397 49213.6034 69235.42279 59515.92224 33690.22495 38998.1545 38047.83856 0 0 0 0 0 0 277.9636438 0 0 NA NA NA NA NA +VAR_1027 278.2084802 278.2083672 278.2086 600.4154753 599.4857458 600.9628437 23 17 6 219107.1658 236866.7083 513459.5821 302355.4497 284348.6915 265325.4403 280003.4759 290627.2767 171319.2132 183248.6011 190455.4178 133965.3511 111775.9035 118058.1496 93214.8883 99330.97769 107508.1737 79047.02199 105352.3535 107335.565 111577.6743 93158.09242 100263.8358 278.2084802 0 0 NA NA NA NA NA +VAR_1030 279.0945401 279.0941782 279.0945783 80.13956526 79.57490028 80.34440359 11 11 0 138576.8179 188428.5314 103620.2173 148169.7447 139802.3518 149052.3287 146589.9691 157859.0345 80581.7784 91589.93304 74466.04569 35281.98551 31447.01895 34240.75854 26629.03874 15840.92172 15519.46668 18940.34411 10439.36968 14844.6933 16853.04534 16233.52675 19232.92536 279.0945401 4.33795659193549 279.0933294 "Triphenylphosphine oxide" "Crystallizing agent" NA [M+H]+ NA +VAR_1031 279.1003164 279.1002491 279.1004062 122.9259747 121.3730975 124.7587464 13 13 0 137884.681 204292.512 72369.49921 140386.9742 158455.345 134304.646 150909.816 143247.9774 81966.10564 77134.90654 64162.59563 30827.31381 36063.4934 33424.55732 13793.40597 15260.04488 12380.48442 1532.15071 0 0 0 0 0 279.1003164 0 0 NA NA NA NA NA +VAR_1032 279.1209166 279.1203232 279.1214198 440.1080217 439.9995915 440.2508169 11 11 0 115644.0595 415818.352 106437.3478 217942.586 234125.2697 236833.844 216724.1722 211585.8332 65203.53563 112706.308 121134.8401 39954.20335 34358.60558 47566.92865 19678.31694 26102.0554 24937.18222 12650.37004 7916.788619 8371.162176 8152.57385 7719.555796 9029.294658 279.1209166 0 0 NA NA NA NA NA +VAR_1034 279.156299 279.1560572 279.1565532 396.686413 395.3952155 398.9756047 22 17 5 1188570.175 1157394.412 1523837.668 1544062.782 1366660.529 1532586.823 1123391.194 1601833.844 864455.1991 1175562.067 938272.7064 789296.53 839846.2655 1017741.73 1056240.843 1012418.056 747043.4969 946813.0477 929372.3606 820437.6209 951101.3593 948103.8202 939933.3969 279.156299 0 0 NA NA NA NA NA +VAR_1036 279.1697083 279.1696396 279.1697927 352.8212845 352.3912769 353.0493056 11 11 0 223260.0218 175725.932 173593.1726 189034.5657 198840.7843 198132.7073 173874.9945 189082.8002 79572.82201 94471.62463 76904.38255 48729.19844 49402.24219 42752.45973 23178.7939 22956.50159 24484.69417 1256.568415 0 0 6038.817055 4474.401897 4323.369496 279.1697083 0 0 NA NA NA NA NA +VAR_1037 279.6855313 279.6854591 279.6856424 297.4220278 296.4190443 298.0862376 10 10 0 84744.69932 83565.48421 57903.46725 69847.44989 76651.10789 92270.0409 78422.34044 87950.06847 34576.01724 41895.51614 36175.2521 16151.4116 12087.97892 15520.14198 2943.273984 11061.65144 4126.145933 0 0 0 0 0 0 279.6855313 0 0 NA NA NA NA NA +VAR_1038 280.0914763 280.0913567 280.0916325 46.08569373 45.95398864 46.54867217 16 16 0 6297002.466 6579599.204 4113115.663 4315832.539 5044505.963 5852800.305 5135110.968 4734816.669 3427008.415 3424643.573 3331971.016 1476793.665 1471777.757 1475312.796 926198.52 1131257.598 936628.7996 0 1572.549303 1258.017468 0 0 0 280.0914763 0 0 NA NA NA NA NA +VAR_1040 280.1384838 280.1384212 280.1386318 55.71802269 55.35689941 55.95044966 17 17 0 1110899.853 465726.7164 720929.0288 656544.0345 831654.4351 791364.8551 759679.0546 726684.5941 566272.2109 528569.9252 575828.4653 353282.763 327371.271 366907.4719 200242.5552 180499.0161 189471.4607 0 0 0 0 0 0 280.1384838 0 0 NA NA NA NA NA +VAR_1041 280.1537469 280.153552 280.1539528 332.0876703 331.9201989 332.579349 17 17 0 1430387.87 1125150.551 981158.6198 1221625.679 1202192.828 1124004.7 1178229.813 1164962.146 597495.4318 571376.8267 570684.5246 272270.5259 285075.0455 294930.4944 145113.4429 121759.752 128186.7216 1338.693329 5896.375721 2392.356066 4294.947037 3110.674359 0 280.1537469 0 0 NA NA NA NA NA +VAR_1043 280.1595303 280.1593713 280.1597114 398.5351887 397.3705234 399.897904 13 8 5 130650.7798 183609.3874 162993.2797 146676.2877 166742.865 137753.0722 167356.1709 134960.8292 85609.55387 122589.3217 110482.948 67351.92444 73892.04817 98081.49845 90405.43255 92247.83643 58656.79876 80648.8639 64516.83517 58396.78834 85666.84761 65075.30908 65884.07497 280.1595303 0 0 NA NA NA NA NA +VAR_1044 280.8371048 280.8370014 280.8371829 53.0160154 52.52341109 53.61937006 11 11 0 641877.4562 525176.2153 823260.7944 671179.5781 714048.9125 638368.1199 591821.7822 607034.1875 263064.1636 253774.4992 272844.2047 41403.78338 54814.7458 63709.89882 20105.54418 9588.604875 15585.33985 0 1051.180373 0 0 0 1512.514647 280.8371048 0 0 NA NA NA NA NA +VAR_1045 280.9961682 280.9960429 280.9962341 151.0389153 150.2986962 151.7420336 9 9 0 63765.02185 58233.73917 47799.72892 52405.40807 53901.34609 54720.49355 54637.8131 57354.85098 30554.66045 26918.23198 25816.17856 12120.4173 11291.57884 12255.8593 5690.370866 2640.455289 4118.619123 0 0 0 0 0 0 280.9961682 0 0 NA NA NA NA NA +VAR_1046 280.996189 280.9959447 280.9962652 235.3239664 234.6870416 236.5806495 12 12 0 93509.70978 73080.07456 50855.63322 78292.34076 84506.21226 81069.1069 87093.5305 89450.43137 39570.25835 39523.28879 44932.95468 15462.55673 21069.00762 13321.60247 3780.259912 7771.684705 1985.563359 0 0 0 0 0 0 280.996189 0 0 NA NA NA NA NA +VAR_1047 281.0754047 281.0753796 281.0755068 443.5071434 443.3076643 443.9526518 12 12 0 533793.5109 500773.6392 348255.5063 476612.1124 514579.5091 457626.7708 444483.8342 464943.3447 227544.4654 250484.6523 252624.7504 120264.0706 107551.8879 118144.1838 66367.45417 62395.38647 43412.99747 0 1521.13089 0 0 0 0 281.0754047 0 0 NA NA NA NA NA +VAR_1051 282.0053655 282.0052354 282.0054711 70.24720032 69.77902259 70.43164666 17 17 0 685006.301 688361.1275 582579.7564 693205.038 715972.7954 641718.9679 686339.6597 671408.988 494245.687 459489.6813 519020.1159 352461.331 403448.0737 376296.5466 265770.1849 251456.5488 222982.0975 1210.314899 0 1340.623441 1158.15051 0 0 282.0053655 0 0 NA NA NA NA NA +VAR_1052 282.0546836 282.0545964 282.0547817 126.528239 124.6991713 128.0482876 14 14 0 140677.803 173427.429 125215.168 138858.0897 153133.4402 133985.0665 151550.7075 125518.1812 92951.23357 78206.01805 97016.36681 56442.70633 54083.83334 52770.17233 23966.11913 28326.87225 35815.81243 1224.739747 0 0 1449.448429 0 1093.640079 282.0546836 0 0 NA NA NA NA NA +VAR_1053 282.1190618 282.1189933 282.1191868 101.5945131 100.3467386 101.7428768 9 9 0 87275.14831 86273.57334 60430.63676 93219.00325 74531.48273 79359.83983 75551.24443 72667.75882 36322.85995 35557.67265 33021.4014 9837.106866 12797.28727 13743.61856 1595.537942 5958.395068 3130.878938 1032.859403 0 0 0 0 1228.906342 282.1190618 0 0 NA NA NA NA NA +VAR_1054 282.119084 282.1190043 282.1191991 55.15303439 54.68732038 55.23675055 17 17 0 1623605.889 1629830.083 1525651.447 1701216.179 1680528.439 1650567.525 1597446.036 1594108.358 1048201.139 981292.3305 1035908.666 552936.5565 609416.7448 597962.0747 295964.7718 315585.1808 282560.6875 0 1318.258712 0 0 0 0 282.119084 0 0 NA NA NA NA NA +VAR_1058 282.2785424 282.2784784 282.2787109 639.0602421 638.6064494 639.2514374 15 14 1 304760.8518 248079.0327 211446.7023 243155.6831 267569.3693 253356.1712 289264.2393 258104.8933 133821.8704 148818.5482 118323.0498 90692.54581 77496.5683 83072.19573 84997.16363 75860.27542 74504.75226 56187.0507 74604.09042 61252.29117 56756.9511 38073.08487 72816.15764 282.2785424 2.11847487561633 282.2791404 Oleamide "Slip agent" NA [M+H]+ NA +VAR_1059 282.2785649 282.278455 282.2786903 803.0404149 802.5464197 803.3979254 17 13 4 313728.0389 228235.7535 253516.1517 285615.8881 218274.6418 227966.121 234868.3404 211733.9017 182725.3658 203753.1001 165302.7793 180496.7709 161858.58 136722.3427 125012.7416 153240.2327 129642.987 122516.0636 155872.1665 131041.8109 121128.533 113592.0834 116833.4461 282.2785649 2.03876621026424 282.2791404 Oleamide "Slip agent" NA [M+H]+ NA +VAR_1060 282.8341862 282.8341035 282.8342211 52.54144982 52.39365149 53.54439264 9 9 0 386602.3135 274620.8476 497837.7181 370234.9329 463280.5573 436330.3687 337824.3043 380168.6237 154909.3074 148432.9295 136933.2736 32713.84869 29531.13456 33595.3325 11845.0116 1750.194096 7686.654979 0 0 0 0 0 0 282.8341862 0 0 NA NA NA NA NA +VAR_1061 282.9044385 282.9025933 282.9045069 42.86019689 42.72976624 43.00153814 15 15 0 1748309.212 1945541.094 3262685.489 2504900.053 2351275.367 2514042.209 2513037.797 2554640.562 1770666.296 1742797.578 1745737.199 1133258.604 1161869.163 1164260.496 686352.4853 662661.4661 707927.9549 45449.89476 33437.70795 42277.14111 28998.46705 27234.35043 12082.09534 282.9044385 0 0 NA NA NA NA NA +VAR_1062 283.1071135 283.1070302 283.1072032 384.7890304 373.1783297 385.1005629 12 11 0 284334.3816 203449.8106 111112.5865 211801.7991 243727.9855 212713.7481 200450.2878 188231.6068 88975.56784 110520.817 88780.58545 51123.52508 41412.78595 33203.62153 12041.04729 20985.17934 23046.61926 0 1771.632783 0 0 0 0 283.1071135 0 0 NA NA NA NA NA +VAR_1063 283.1224094 283.1222738 283.1225642 55.16636346 54.63553177 55.23675055 10 10 0 151183.6435 152494.9769 135093.588 173366.3463 152982.6709 169984.2506 186704.911 164864.5208 104092.5642 97001.76879 111948.0122 56100.7101 67458.50811 53688.51007 35373.18742 26727.78509 29395.22195 0 0 0 0 0 0 283.1224094 0 0 NA NA NA NA NA +VAR_1064 283.1745213 283.1724871 283.1746192 279.6177318 278.8763644 281.8629452 23 17 6 1454933.279 1633621.092 1348262.252 1774079.105 1842705.38 1631953.851 1752334.12 1631482.309 1092913.884 1064846.211 1009837.157 871408.2919 798936.6564 854735.9474 665044.306 721233.6363 815706.1843 572525.8086 478672.2975 615775.2153 499039.6557 534730.6514 548027.4348 283.1745213 2.15450174400983 283.1751314 PEG.6 Polyether NA [M+H]+ NA +VAR_1068 283.9668358 283.9666648 283.9670661 342.4206457 341.8849063 342.5281833 11 11 0 129301.0492 91751.18415 76355.73888 108805.1144 101793.4457 115509.4586 97767.06468 100327.7013 63226.38259 66497.93297 74239.81736 36085.34033 35669.2715 32804.871 16716.96642 24305.34024 17987.64658 0 0 0 0 0 0 283.9668358 0 0 NA NA NA NA NA +VAR_1069 284.0192883 284.0192012 284.0193716 73.07804753 72.54425345 73.2085518 10 10 0 141929.6782 122162.0729 78751.83886 109757.3478 111140.1421 121939.9583 108112.4583 116271.0755 55512.6427 57432.93419 52171.01035 22598.12302 35501.74805 21665.12157 10557.69544 10217.8201 8867.414373 0 0 0 0 0 0 284.0192883 0 0 NA NA NA NA NA +VAR_1071 284.0650984 284.0650289 284.0651212 277.6641186 277.213255 278.1258853 9 9 0 349565.7342 145867.3802 186946.7788 215700.101 194593.3378 192826.4308 206934.1169 196668.1844 104053.8319 108442.3206 87266.32479 44924.84216 45114.94113 40791.50083 18031.21439 25718.78653 14192.75039 0 0 0 0 0 0 284.0650984 0 0 NA NA NA NA NA +VAR_1072 284.1098243 284.1096391 284.1099296 98.95092979 98.6835581 99.51824871 9 9 0 82824.12165 61221.97751 48619.78072 62928.89606 56643.17649 55854.50386 61463.22589 60133.94663 34529.14452 28184.26732 31362.38064 13666.3512 15474.0796 14207.36271 0 4651.009133 1224.34445 0 0 0 0 0 0 284.1098243 0 0 NA NA NA NA NA +VAR_1073 284.121015 284.1209148 284.1212206 412.2990271 412.0334418 412.5795352 16 16 0 834995.4511 380349.5934 1141350.812 766543.3193 749460.3243 720684.4783 765342.4493 776995.3207 363223.5777 362243.0566 346271.5488 173822.6547 151191.6584 150326.0304 74724.11416 64940.20592 66634.48376 0 0 1646.617975 0 1454.820581 0 284.121015 0 0 NA NA NA NA NA +VAR_1074 284.1778978 284.1778037 284.1782793 279.3366821 279.05834 280.9537127 11 10 1 139982.7973 159962.3713 144874.3824 162461.8266 178219.4064 169883.3664 187363.5915 174339.6764 95038.08955 112083.9516 104368.7275 64051.28682 64478.54634 63289.53796 60528.2299 58598.60374 47441.80911 47727.34849 42032.77847 30303.50209 34700.64061 32303.18167 37114.14857 284.1778978 0 0 NA NA NA NA NA +VAR_1076 284.3305769 284.3304436 284.3306664 708.1750797 707.9572544 708.7910532 23 17 6 1646729.473 1203398.997 1460944.528 1461971.297 1453696.251 1545755.88 1506884.443 1497838.592 1201580.931 1196946.485 1207311.944 1133444.274 1134489.76 1047428.3 1135225.953 1117259.698 1014306.711 1161173.819 1162058.673 901916.8006 936382.0271 954625.7917 1042795.537 284.3305769 0 0 NA NA NA NA NA +VAR_1077 284.8692108 284.8691108 284.8693006 63.55510693 61.79845244 66.00231797 14 14 0 804245.6326 677547.8757 1077372.202 896393.989 914904.2613 801793.1655 905172.2646 974112.1265 538702.7283 523054.4994 516775.2161 209665.1072 210882.2996 219351.5364 41500.0037 46011.88553 40344.01127 2543.235016 0 0 0 1253.463481 1140.914076 284.8692108 0 0 NA NA NA NA NA +VAR_1079 285.0703282 285.0702076 285.0703919 499.7822321 499.4047317 500.0462622 9 9 0 261221.9426 358174.9028 313241.6876 290280.5608 312232.4718 294564.5572 302396.3941 284332.9084 168213.3414 160721.2013 138459.8301 78847.81128 57473.92763 74320.28937 27143.53449 37110.02669 30699.79887 0 0 0 2164.494117 0 0 285.0703282 0 0 NA NA NA NA NA +VAR_1080 285.0993838 285.0992176 285.0994822 286.0391259 285.7194139 286.5572741 16 16 0 830881.7881 819792.968 641923.5172 813405.0827 795306.1076 737238.4305 816072.4359 761358.4508 390826.7113 392362.1663 366642.8937 187283.3699 181485.0485 191494.003 92102.91914 92164.58426 93239.69194 0 0 0 0 0 0 285.0993838 0 0 NA NA NA NA NA +VAR_1081 285.1302635 285.1301089 285.1303959 378.1968193 377.7781946 378.6294827 23 17 6 260509.3646 292401.5778 235248.5022 279994.1372 251887.3283 238660.1315 250729.412 244801.6461 203022.5462 219515.9259 192960.6432 158791.8301 136412.1864 142823.1982 151858.449 162855.1355 151766.9002 132084.8124 138154.2576 155473.3061 150515.5178 136551.4023 142505.52 285.1302635 0 0 NA NA NA NA NA +VAR_1083 285.2894297 285.2893655 285.2895328 554.2631241 554.0705569 554.7350718 11 10 1 172949.0401 123664.5671 151017.2518 168512.6197 120666.0762 127492.5602 160599.4992 147539.0495 98961.40182 82782.99948 97633.85311 67097.81935 68681.69479 73399.13843 53516.19261 51141.0358 52182.25973 41483.79578 52170.76557 41931.63908 22937.96364 46650.19415 42393.34959 285.2894297 0 0 NA NA NA NA NA +VAR_1084 285.3339387 285.333805 285.3341624 708.1375189 707.5574355 708.8721121 23 17 6 260333.1139 233177.0513 238818.5818 217084.8478 205059.5921 255114.0216 266788.6573 287561.7586 211287.451 204558.9465 239286.9408 210056.0436 175722.6927 180290.3834 190716.0192 198807.7434 178374.2707 152204.8366 172393.1395 142937.3722 154805.9122 103665.3349 200580.7805 285.3339387 0 0 NA NA NA NA NA +VAR_1086 286.12788 286.1278394 286.1279472 92.85449945 92.45467796 93.2888172 12 12 0 321856.8887 253862.8095 222406.0805 260534.224 241758.9475 254298.8931 264610.7971 260059.9889 100465.505 120481.821 108254.8626 39563.80504 42648.04283 53698.34436 19422.58244 19487.83734 14339.46573 0 0 0 0 0 0 286.12788 0 0 NA NA NA NA NA +VAR_1087 286.1431781 286.1430764 286.1433929 576.0544152 575.9209454 576.2851206 17 17 0 17735483.69 16332808.15 12025393.59 14254830.09 14089975.21 14737577.1 14414573.77 14161986.83 6870917.741 6782612.087 6854415.403 3092814.551 3052934.398 3029369.848 1343158.556 1249615.039 1276662.236 0 2280.521882 0 2569.415059 2415.999271 0 286.1431781 0 0 NA NA NA NA NA +VAR_1088 286.2006955 286.2006192 286.2008031 416.0124579 415.7668391 416.2417378 17 17 0 12988450.1 11684223.56 8863984.085 11397433.93 11496220.23 11193025.41 11396658.7 11329335.74 5447204.657 5421582.468 5449276.519 2770513.947 2800040.773 2733144.684 1406565.935 1381110.656 1346088.74 4064.418563 0 1259.867029 0 3022.739875 0 286.2006955 0 0 NA NA NA NA NA +VAR_1091 286.3098315 286.3097512 286.3100403 677.5634582 676.8989712 678.1370115 12 12 0 27148.97432 309550.0945 74230.63896 292838.544 248267.5874 316331.2129 325262.7039 302190.0981 162223.279 139807.2419 149497.3563 63462.6502 76883.04702 57281.61546 38509.61728 27139.07796 43246.08872 28936.85438 29346.58581 15376.37104 10669.46047 9006.615598 28254.67745 286.3098315 0 0 NA NA NA NA NA +VAR_1093 286.9314231 286.9313523 286.9319142 55.71586447 55.15842892 55.85327291 12 12 0 299721.634 249330.5457 166651.7431 270272.9875 253489.9306 263266.3152 275226.2655 224648.7691 107230.8298 82051.39709 84402.04572 49498.37792 52081.73887 46031.38521 31297.03809 20967.69562 22481.08918 0 0 0 0 1412.162367 2049.977601 286.9314231 0 0 NA NA NA NA NA +VAR_1095 287.0648658 287.0647602 287.0651263 544.7105396 544.4412363 544.9475797 10 10 0 501552.1161 380561.0688 290875.5909 396098.9897 383165.1246 406411.709 391228.8627 411496.8204 219110.1156 200752.301 188188.3117 97262.60298 113004.4012 104253.3676 41012.33492 37497.47713 38337.29157 0 0 0 0 0 0 287.0648658 0 0 NA NA NA NA NA +VAR_1097 287.0996249 287.0994913 287.0997092 304.2963996 303.9137969 304.9220492 17 17 0 2893263.948 2425638.586 1825549.668 2487852.84 2390238.608 2515009.24 2339710.176 2430045.727 1067138.464 1121972.446 1082907.303 490005.9046 491181.7269 503926.182 234383.8541 230077.2209 217157.949 0 0 0 0 0 0 287.0996249 0 0 NA NA NA NA NA +VAR_1098 287.1465409 287.1462641 287.1466441 576.0544152 575.0530598 576.4798112 17 17 0 3133222.043 2936494.287 2178448.645 2411988.195 2480053.943 2548890.166 2507123.917 2456977.8 1164775.746 1172109.339 1120400.907 524428.486 493363.0885 482877.2453 173291.1869 182503.8 196897.8997 2234.39179 0 0 0 0 4089.380712 287.1465409 0 0 NA NA NA NA NA +VAR_1100 287.2037685 287.2015333 287.2041594 416.0124579 415.7668391 416.2417378 18 17 0 2078377.845 1999939.691 1452874.683 1731229.59 1768948.484 1824621.237 1877343.533 1763805.505 830279.9732 792626.4454 823157.8613 471578.595 422846.2592 424814.7777 286572.402 227382.5556 249044.8311 117273.57 105543.0044 9432.16267 53610.19897 5740.069517 102639.4885 287.2037685 0 0 NA NA NA NA NA +VAR_1104 287.9923586 287.9922604 287.9924707 126.8871147 125.2480072 128.0482876 17 17 0 159600.3077 206610.5387 192423.5996 201509.0739 204865.1948 185877.0896 199692.3194 203212.9201 176200.1222 181167.9662 166044.9497 150784.5317 120397.8776 138664.91 90731.47311 94759.88504 93420.79213 0 1212.741801 0 0 0 0 287.9923586 0 0 NA NA NA NA NA +VAR_1105 288.0600232 288.0599212 288.0601496 116.670895 114.6688671 118.0716206 17 17 0 1645576.871 531938.2656 1318711.266 1173311.158 1172789.136 1164202.29 1178087.789 1143659.812 522367.7246 443695.1703 528334.3038 250671.7238 225284.5249 240727.7247 109549.9609 85057.21436 105706.9413 0 0 0 0 0 0 288.0600232 0 0 NA NA NA NA NA +VAR_1106 288.1029683 288.1016664 288.103475 304.3077289 303.9137969 304.5471034 13 13 0 359915.4331 319133.0859 254204.8302 309498.4936 306363.0766 319580.7714 289824.897 276281.7897 126104.9415 136592.3733 135652.4397 57002.07457 60153.99241 61026.56432 29493.51092 28803.83808 28463.11897 0 0 0 1187.520071 0 0 288.1029683 0 0 NA NA NA NA NA +VAR_1107 288.1539561 288.1538836 288.1540855 483.4924813 483.2080214 483.8009794 11 10 1 167073.7841 193650.2505 188414.7231 212235.2687 222991.0446 235609.912 250713.5308 232605.4456 133343.231 138935.0246 105292.0018 75766.7145 87078.1218 93880.63856 51536.06962 57792.38991 68121.02884 56126.42165 50349.16635 64238.22021 21058.49251 32394.69627 29965.29232 288.1539561 0 0 NA NA NA NA NA +VAR_1108 288.2061936 288.2057771 288.2063999 416.0288101 415.7668391 416.3862996 10 10 0 178653.0497 157467.0053 121604.236 149724.7452 150726.1049 152034.0734 154860.9055 171480.8642 28275.04141 51318.29757 62633.40555 18588.52733 19917.38346 34189.12534 10313.9602 8304.012021 7278.785275 1340.672854 0 0 0 3415.21956 3006.254275 288.2061936 0 0 NA NA NA NA NA +VAR_1109 288.2163266 288.216222 288.2163707 428.0164883 427.4034064 428.1205608 9 9 0 120886.788 114071.8716 91537.58931 102888.2977 87770.67775 120000.7855 120244.2819 106502.4359 41135.78173 67787.2549 58350.27099 27489.60228 28091.11882 15325.01994 19963.17816 11831.49642 9652.644854 1513.159158 0 0 0 0 2992.264474 288.2163266 0 0 NA NA NA NA NA +VAR_1110 288.2163686 288.216219 288.2164189 457.6244984 457.2238761 457.8531133 17 17 0 6872439.172 6115550.305 4904966.345 5944290.578 5789874.776 5824425.47 5855704.996 5832470.805 2827651.159 2882090.791 2953165.279 1462862.749 1468663.769 1457903.774 745011.8469 710585.1218 713585.2997 3235.742109 0 1545.958069 1772.662995 1674.54456 4935.640355 288.2163686 0 0 NA NA NA NA NA +VAR_1111 288.2526968 288.2524603 288.252991 608.1043117 607.5766173 608.4770965 16 13 3 277793.6817 225572.114 194617.3887 192244.7226 216258.7811 188765.2561 189342.7254 215593.0817 143882.6254 166716.0958 159107.4178 115557.8807 140765.1158 115617.5499 89753.33046 100422.7261 106435.6198 99593.77469 100188.6046 95664.90822 87220.89081 102245.1417 92644.95092 288.2526968 2.1633795864629 288.2533204 N,N-Bis(2-hydroxyethyl)dodecanamide "Anti-static agent" NA [M+H]+ NA +VAR_1114 288.6327524 288.6326683 288.6328694 663.7696102 663.4685277 664.2066283 11 11 0 1015110.281 823778.3703 510743.5837 591236.9013 717586.9555 819767.2991 682913.1396 792202.6693 250102.4815 322531.0569 211276.6609 108529.3936 121979.7386 72793.88148 28471.20923 25013.89328 20158.49569 0 0 3531.951724 0 0 0 288.6327524 0 0 NA NA NA NA NA +VAR_1115 288.9213841 288.9212161 288.9214333 43.88018049 43.48745208 43.94481484 11 11 0 12002977.33 12690178.21 18253622.39 15074759.48 14610942.17 15050069.57 15179966.26 14789699.91 10383716.89 11175411.81 10519630.95 7168871.487 7181506.525 7068248.581 4560726.951 4504758.313 4464992.354 49748.38978 51835.446 61269.43607 5845.536369 7155.885105 10690.40497 288.9213841 0 0 NA NA NA NA NA +VAR_1116 289.0400838 289.0399786 289.0401236 53.55520296 53.01164717 53.61937006 11 11 0 575293.7302 552223.9396 327462.6515 506943.648 475786.0692 479006.4675 517978.8833 519706.3673 253258.759 236364.6325 251343.1336 104076.4305 121242.2643 106556.5784 54250.41441 37790.48249 38619.29994 0 1205.9434 0 0 0 2097.726249 289.0400838 0 0 NA NA NA NA NA +VAR_1117 289.0489789 289.0488781 289.0491876 254.7453277 254.0811791 255.1509948 15 15 0 231732.476 220970.5048 190351.918 225636.233 188722.4163 198012.1933 219814.4253 247481.3803 136460.2229 146731.6194 145036.8725 96176.39129 86782.48632 87312.18807 48845.33405 35613.872 50416.27606 0 0 0 0 0 0 289.0489789 0 0 NA NA NA NA NA +VAR_1118 289.0633995 289.0632735 289.0636955 116.6554032 115.9085861 117.2781429 9 9 0 122918.0421 35097.40446 96760.89126 72074.92517 79712.35226 61309.26197 85010.61895 71215.76092 25764.83778 32542.39247 26565.62708 8428.968226 11086.17883 6506.307929 3887.444816 2574.184142 1215.465673 0 0 0 0 956.2839981 1121.742631 289.0633995 0 0 NA NA NA NA NA +VAR_1120 289.2195522 289.2186805 289.2199386 457.6176082 457.2223552 457.8531133 17 17 0 1067828.689 1076897.227 731632.4539 946514.2034 910832.509 974088.2827 933103.5835 895280.4606 411176.3867 454844.4452 472403.5346 198075.7282 239255.478 219382.6897 119513.207 100907.0784 113712.8809 28747.56296 0 0 0 0 29309.03267 289.2195522 0 0 NA NA NA NA NA +VAR_1122 290.0570769 290.0569864 290.0573388 116.6554032 114.6688671 118.0716206 15 15 0 498026.2442 139023.9029 401501.7799 356201.6573 351432.0876 326901.1549 264187.0149 314811.8295 144993.193 119004.3685 128870.2897 60645.94355 62731.81971 68576.17543 24948.56007 23471.66015 21581.24266 0 0 0 0 0 1260.557523 290.0570769 0 0 NA NA NA NA NA +VAR_1124 290.1340267 290.1339505 290.134175 98.32815973 98.00228158 98.83403548 10 10 0 72226.42517 63287.91741 50787.7407 68195.57164 51600.5269 55129.68065 66140.29331 58558.89331 27129.60217 29922.442 27917.819 11115.33 11461.34376 8656.176239 1367.680081 5036.473788 2578.041286 0 0 0 0 0 0 290.1340267 0 0 NA NA NA NA NA +VAR_1125 290.1381484 290.1381232 290.1382443 336.9961711 336.6278317 337.191495 17 17 0 27229411.91 23072412.85 18673173.88 23450653.88 22928308.2 23048872.35 22993537.46 22900616.88 10749919.52 10968811.28 10578981.85 5199906.066 5213218.311 5235832.848 2579226.089 2696358.41 2591581.944 1328.968363 2551.158651 2602.893307 5857.751883 4033.057352 1574.05274 290.1381484 0 0 NA NA NA NA NA +VAR_1126 290.1592028 290.159102 290.1593022 152.3675352 150.3377943 154.736741 17 17 0 450857.1056 357539.5066 297032.6437 372513.2631 380917.7689 365751.6416 381822.0703 369838.3546 175236.9303 162691.7632 172183.544 88278.24893 75235.32808 68800.23864 35551.6401 37473.89859 37384.78686 0 0 0 0 1091.631443 0 290.1592028 0 0 NA NA NA NA NA +VAR_1127 290.1592136 290.1590985 290.1593363 264.5892439 264.0385367 264.93451 17 17 0 819095.3943 733092.2074 564708.4775 675403.7149 712021.4593 688028.7041 694459.5303 672709.8632 333218.5128 318672.0843 321093.7648 166106.7279 167917.4854 160734.934 84600.04387 75938.88661 77812.95339 0 0 0 0 0 0 290.1592136 0 0 NA NA NA NA NA +VAR_1128 290.1592142 290.1590881 290.1593041 177.9484038 176.0559273 179.8460347 14 14 0 333192.3333 275261.2123 213480.7307 286750.7656 269309.3847 266760.8461 257029.2004 260791.6964 110545.9433 149334.1707 122209.5948 49504.04934 46407.71305 50401.95013 20622.87829 21781.22454 17831.22618 0 0 0 0 0 0 290.1592142 0 0 NA NA NA NA NA +VAR_1130 290.2218283 290.2215405 290.2229176 457.6176082 457.2023856 457.8531133 11 11 0 110770.4384 75737.44075 75642.90105 68539.59364 70996.23373 94410.54895 84326.27445 90086.58369 39623.99579 45059.85252 31393.13935 15011.50427 11843.8003 25917.54415 5925.722904 2676.770247 2494.143866 0 0 0 0 0 0 290.2218283 0 0 NA NA NA NA NA +VAR_1133 290.9434872 290.9433443 290.9435972 342.5262372 342.1755913 342.9815323 10 10 0 43330.49914 43261.34815 61057.13057 45502.94002 57443.71019 45127.02689 54187.08148 51209.60025 49890.82257 42827.11519 44710.33262 37633.80504 31273.3501 28339.35152 25520.18861 22741.66209 24791.28731 0 0 0 0 0 0 290.9434872 0 0 NA NA NA NA NA +VAR_1134 291.026722 291.026656 291.0268481 407.3740822 407.1860647 407.7324599 13 13 0 273081.0005 247693.3619 193211.961 230755.2449 241310.8039 241346.1318 228569.6578 239073.5763 112348.4727 116288.7188 118821.5884 53470.60551 48035.54764 59267.90892 13203.96575 21784.04042 23682.4538 0 0 0 0 0 0 291.026722 0 0 NA NA NA NA NA +VAR_1135 291.1413657 291.1400881 291.1417871 336.9961711 336.6278317 337.191495 17 17 0 4671819.203 3782939.793 3155681.721 3880595.986 3942937.01 3924927.624 3801276.82 3938887.166 1792907.899 1829852.222 1734164.63 897820.1232 899628.27 912984.7584 448110.9381 433156.0078 440512.0291 0 0 0 0 1269.615271 0 291.1413657 0 0 NA NA NA NA NA +VAR_1141 291.9645939 291.9644385 291.9647018 136.6640028 136.2690733 138.5642165 11 11 0 87425.25169 83264.6135 55048.08741 65450.29206 68146.25884 71563.95672 65880.5852 72918.29607 35293.51322 28668.34451 32116.66503 11681.612 18702.09667 14748.57276 6171.284353 2769.578609 7560.533258 0 0 0 0 0 0 291.9645939 0 0 NA NA NA NA NA +VAR_1143 292.1434766 292.1422194 292.1446899 336.9932694 336.6278317 337.191495 15 15 0 507669.2628 404749.6373 317315.5528 394093.4469 273068.0825 371492.4667 424826.127 429838.2518 131018.061 138086.211 181365.6461 79046.83549 72737.2396 73940.98253 38671.49485 29594.25393 37001.75488 0 0 0 0 2298.313352 0 292.1434766 0 0 NA NA NA NA NA +VAR_1146 292.9394367 292.9393497 292.9396616 55.28130067 54.91375965 55.77579028 16 16 0 1094974.297 988263.6566 697296.4796 1002096.381 942373.8661 978156.439 842864.2372 958946.3451 388355.256 381737.726 343906.2069 126430.8231 112542.1842 138497.3794 47250.16491 60140.62157 67428.15919 0 0 0 0 0 0 292.9394367 0 0 NA NA NA NA NA +VAR_1148 293.0350861 293.0350145 293.0351356 118.2940878 116.9042744 119.1871411 12 12 0 169822.935 133641.5548 106650.1888 137107.6679 144464.7536 138567.0261 132664.633 146041.2116 66081.79465 60972.85765 58090.09389 22354.93348 27581.4284 30807.91426 11064.83356 12513.65915 13869.96342 1128.931272 0 0 0 0 0 293.0350861 0 0 NA NA NA NA NA +VAR_1150 293.0737803 293.0737392 293.0739164 81.77099486 81.24722619 81.95843562 14 14 0 420745.2271 411482.0732 234101.3702 350583.5004 310152.6483 356258.9585 323165.4418 337321.9647 181979.8145 178975.1322 167462.7388 84674.30966 93912.59584 97860.10311 30925.53607 31712.41397 28360.89327 1398.367449 0 0 0 0 0 293.0737803 0 0 NA NA NA NA NA +VAR_1151 293.0973234 293.0972404 293.0975012 53.55274172 49.83809999 56.49871526 17 17 0 4709514.298 4300004.213 3186434.327 3714935.316 3699060.108 3830305.887 3859112.802 3719512.433 2471485.204 2375064.753 2490805.697 1273917.85 1194016.332 1163748.319 600287.4939 554220.496 542439.6219 0 0 0 1329.183006 1312.794316 0 293.0973234 0 0 NA NA NA NA NA +VAR_1156 294.1541152 294.1540163 294.1542378 76.85290259 76.32423337 77.25706373 17 17 0 3971427.328 1345228.784 2222541.113 2408720.853 2404551.503 2459116.487 2476503.847 2547012.637 1053059.924 1095383.542 997395.4965 452182.6213 441683.6838 464451.9754 189026.399 194566.2825 171024.0698 0 0 0 0 0 0 294.1541152 0 0 NA NA NA NA NA +VAR_1157 294.2397169 294.2396079 294.2398881 577.6094149 577.18506 577.9387377 23 17 6 335854.566 307975.7139 395265.0576 329792.1927 359923.4233 380526.9303 320291.1117 327675.5871 248307.827 229368.2599 174658.8123 147616.9058 154954.0383 162814.1363 146046.5832 124600.3425 148374.0783 135809.3213 122788.1184 175408.5892 126662.6447 109354.2976 127808.2714 294.2397169 0 0 NA NA NA NA NA +VAR_1159 294.9364176 294.9363494 294.9364657 55.69125343 55.15842892 55.77579028 9 9 0 296776.3605 278376.3402 226673.1382 258929.1253 232161.2404 305075.3702 221471.6154 271970.9291 81644.98791 91345.54163 115516.1604 41678.22136 36904.97975 29800.47568 8836.65656 7619.987174 18524.16274 0 0 0 0 0 0 294.9364176 0 0 NA NA NA NA NA +VAR_1160 294.9925073 294.9924051 294.9926622 254.8742269 253.5339626 256.1704078 12 12 0 67596.91771 86368.33516 89600.88181 93581.24103 93937.30727 108808.3876 74365.66914 121906.8401 70659.36819 76096.76156 83902.05577 64139.78465 74332.9927 60801.71472 41532.8148 44586.91908 30509.33075 0 0 0 0 0 0 294.9925073 0 0 NA NA NA NA NA +VAR_1162 295.1281795 295.1279819 295.1283118 147.2519751 146.9661165 149.1621609 9 9 0 56858.64766 47086.39086 40344.84581 52802.49146 49243.47334 58543.90331 39916.28578 42551.85027 22053.97542 30672.32458 20745.74026 7450.587127 8803.265065 7710.085442 4074.188164 3178.6928 2057.729357 0 0 0 0 0 0 295.1281795 0 0 NA NA NA NA NA +VAR_1163 295.1282155 295.1281534 295.12829 291.1642909 290.8554038 291.5686213 14 14 0 538099.3806 422110.7118 364144.8108 432039.4187 430343.1996 425121.4458 444170.5365 425077.9534 192411.1062 197525.1003 191638.5715 93563.83437 91600.96026 98653.88204 46348.79888 47574.33324 45651.51671 1281.09668 0 1256.989498 0 1280.23549 0 295.1282155 0 0 NA NA NA NA NA +VAR_1164 295.1299891 295.1298761 295.1303293 399.5122643 397.4939115 403.0070433 11 8 3 86005.00962 138960.8093 134074.3369 123331.8354 130849.5777 117518.5547 120273.2168 87330.9539 83442.00793 61050.97423 95350.88413 61273.18569 83963.08606 78797.58828 74414.99259 38503.69832 83388.03282 56478.13981 81255.66702 69575.36255 41648.2769 59007.62633 65995.03703 295.1299891 0 0 NA NA NA NA NA +VAR_1167 295.15742 295.1573308 295.157689 76.80753313 75.41280558 77.74738174 12 12 0 488942.9038 174078.6453 276877.0825 308897.8972 316690.9122 302566.3013 282948.5621 310582.7937 109271.3912 122941.0061 129382.5635 41231.92193 39726.59159 44590.89706 17542.40361 14476.34708 17470.9828 0 2422.148369 1047.958773 0 0 1010.290826 295.15742 0 0 NA NA NA NA NA +VAR_1168 295.2260994 295.2259935 295.2262819 554.0493131 553.5341294 554.3130026 14 14 0 442466.9291 390302.4397 274681.0578 342215.9474 340492.1909 318969.1896 308610.9502 320993.3972 153500.9837 163524.157 152768.8829 80433.17247 102112.9911 83170.32179 64910.92967 54540.58355 69500.05638 22166.60677 38902.67242 21445.96843 39921.85379 25640.46515 28948.21044 295.2260994 2.2762215175614 295.2267714 "Triton X-100.2" Buffer NA [M+H]+ NA +VAR_1169 295.2261049 295.2260406 295.2261972 629.4157637 629.2684422 629.8097018 11 11 0 825114.3518 553499.3309 548926.1899 546479.6812 507109.9872 557843.2796 524853.4859 575869.5632 323672.6536 316933.4232 332196.0549 243700.7011 208915.9265 215507.2006 180619.0312 161308.8618 145444.1539 156046.8807 143200.2819 128655.892 106219.705 104150.8649 115246.2092 295.2261049 2.25759168629671 295.2267714 "Triton X-100.2" Buffer NA [M+H]+ NA +VAR_1170 295.2261095 295.2260128 295.226557 517.2445877 517.0092546 517.6358289 11 10 0 353551.246 278605.7336 241788.1658 305307.7174 272154.2369 352873.8156 337850.9255 345012.2428 187398.7282 177087.6044 196600.1846 75420.85319 96473.57156 64790.89684 73525.46112 73021.22012 72994.87722 40085.47393 36993.34685 15219.96224 5881.181115 22776.78007 25183.60342 295.2261095 2.24201037340839 295.2267714 "Triton X-100.2" Buffer NA [M+H]+ NA +VAR_1172 296.1209671 296.120865 296.1211127 408.4733653 408.2783239 408.768994 17 17 0 4567884.634 4260307.541 2972924.634 3879636.343 3850247.4 3881262.883 3946939.331 3846220.744 1858810.864 1895705.069 1877807.634 934209.8269 985344.1669 957705.4473 440161.8283 456498.3188 456355.1804 0 0 0 0 0 0 296.1209671 0 0 NA NA NA NA NA +VAR_1173 296.1486149 296.148451 296.1489199 266.9296848 266.6667074 267.1421066 10 10 0 149560.4627 154052.7412 119047.8582 135227.1177 132195.7692 133321.4773 140090.8452 130875.1908 68796.45886 61100.1748 50034.07253 27127.93888 30792.28221 23223.88966 15830.67862 15555.24487 15673.40331 0 2326.236368 0 0 0 0 296.1486149 0 0 NA NA NA NA NA +VAR_1175 296.7401136 296.7399826 296.7403995 307.4321945 306.9879528 307.6575302 11 11 0 194175.7344 84450.06113 289947.4015 187275.0097 215843.7746 192147.8779 157788.8067 181741.3825 71559.39204 92846.01267 87114.64256 45139.43117 43685.68934 35208.92523 17814.83485 16655.08013 14122.02608 0 0 0 1424.937024 0 0 296.7401136 0 0 NA NA NA NA NA +VAR_1176 297.1242084 297.12134 297.124438 408.4713589 408.1348369 408.768994 15 15 0 816423.7057 774094.4863 525225.071 646575.7489 629459.0126 695701.2395 738530.1925 668060.0616 339016.6773 318075.2543 305945.328 153868.7435 159042.6251 168055.8475 69457.79551 72332.84418 71071.53625 1476.667225 0 0 1492.793297 0 0 297.1242084 0 0 NA NA NA NA NA +VAR_1177 297.1537527 297.1536856 297.1538811 283.3539907 283.0568466 284.2222663 17 16 1 217504.2291 160626.7155 201871.4781 199604.2348 213043.9594 220588.7053 198272.7832 227962.546 130522.9265 130234.5265 159091.2225 91176.17251 94735.47742 89654.94768 77633.0546 68542.45377 81818.61805 56144.23206 58926.77258 62449.6317 55453.38663 64144.34308 51375.89347 297.1537527 0 0 NA NA NA NA NA +VAR_1180 297.1955043 297.1953242 297.1957973 491.7362173 491.435924 491.801979 13 13 0 336858.5775 587973.878 363642.7217 449115.4251 438991.6932 457180.6528 447132.8114 432929.3202 210042.9933 217821.2845 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146086.8939 130498.6853 309.226514 2.10848672568873 309.2271664 PPG.5 Polyether NA [M+H]+ NA +VAR_1265 309.2376787 309.2372787 309.2377874 343.0373494 342.687856 343.2902535 9 9 0 293941.1625 182945.7927 488839.3679 270330.8465 272356.3287 306557.7585 258615.7304 287738.4968 136664.2131 130211.3056 115646.952 53869.07116 48187.27368 63767.86297 17033.08961 29424.30741 23169.49109 0 0 0 0 0 0 309.2376787 0 0 NA NA NA NA NA +VAR_1268 310.1278532 310.127645 310.1279833 119.4812533 117.4621257 120.3415967 16 15 0 1547846.5 502731.2487 798318.5299 927528.5817 937865.0246 918720.119 935808.8522 929971.9105 413405.8988 436221.1486 392800.4168 206852.7808 200700.9947 188639.3064 75896.27725 82564.20962 78214.12934 0 0 1127.27195 0 0 0 310.1278532 0 0 NA NA NA NA NA +VAR_1269 310.2005226 310.200395 310.2008384 453.808004 453.6472937 454.0141435 17 17 0 4587382.888 5071074.028 3920532.897 2887756.469 2886399.996 4589507.007 4573083.069 2882243.357 2194173.069 2278810.117 2191779.479 732185.2514 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1473771.783 1044891.955 1421210.84 1430915.925 1393940.049 1451131.561 1430299.287 634534.3133 629690.8736 681598.7532 273262.542 317970.1793 291621.3195 137744.0428 146294.0616 145925.495 0 0 0 0 0 0 312.1158639 0 0 NA NA NA NA NA +VAR_1285 312.1199516 312.1198263 312.1200382 336.9961711 336.6278317 337.191495 17 17 0 3661390.889 3092613.028 2328571.263 2956048.846 3097845.783 2934254.753 2817312.634 2878050.962 1192675.124 1259823.73 1236096.274 526981.7686 516747.0552 528391.4619 241434.6146 261763.2696 252160.7302 0 1308.015063 0 1102.748851 0 0 312.1199516 0 0 NA NA NA NA NA +VAR_1286 312.1264437 312.1263362 312.1265048 143.6286283 142.9529401 145.255343 11 11 0 69279.21936 56502.28334 46085.48157 58529.06238 63505.59258 60298.47455 52965.1104 54564.00153 26994.15295 24810.69262 22371.36791 11858.78243 4413.770681 4340.803437 1161.456893 815.5065379 2463.146058 0 0 0 0 0 0 312.1264437 0 0 NA NA NA NA NA +VAR_1288 312.129514 312.1294735 312.1296149 161.8189806 161.3366692 162.5642119 9 9 0 94524.71701 76665.51622 62748.71166 68639.88994 74555.89733 82910.48045 70071.76122 80177.96104 30011.35276 26439.62519 30136.34024 10221.83349 14255.42152 13340.36634 1831.908588 0 1147.482684 0 0 0 0 0 0 312.129514 0 0 NA NA NA NA NA +VAR_1289 312.1587114 312.1585894 312.1588166 616.2941231 616.1957531 616.6609229 14 11 0 622375.8566 821363.8645 578942.9483 544567.0087 578169.3851 608145.4758 590733.0787 592767.4433 233719.2057 239205.5851 272275.2309 81444.78758 108785.624 72380.20095 23573.65668 30968.57935 28339.45066 2168.191372 0 0 0 0 2460.294064 312.1587114 0 0 NA NA NA NA NA +VAR_1291 312.2162606 312.216144 312.216349 435.2670515 435.0883347 435.6690313 10 10 0 338901.069 287865.6009 240126.2983 273223.4496 271329.6048 278220.1433 285297.7077 253664.9164 126534.4517 134454.9525 137449.9407 62622.59226 56281.95696 72927.37664 23252.52858 45733.37987 27163.7111 0 0 0 0 1488.762484 1537.405159 312.2162606 0 0 NA NA NA NA NA +VAR_1292 312.2162693 312.2161534 312.2163713 469.8827929 465.8968458 474.6129706 15 15 0 1199866.526 1104388.567 829136.1809 550287.7078 1061234.096 1036429.19 1076001.731 1044471.802 507127.3916 514693.1972 461343.1256 126854.3291 106255.1353 197639.4237 95892.4161 113182.0806 95080.74032 0 3164.800318 1593.800455 1498.928202 3889.46178 2131.730829 312.2162693 0 0 NA NA NA NA NA +VAR_1294 312.7816484 312.7815643 312.7817894 47.68565016 47.14467116 48.22830779 14 14 0 2715083.599 2790163.097 2033417.139 2394238.335 2479445.674 2534439.639 2441216.363 2308079.725 1605697.107 1630723.724 1569856.364 1022788.898 996049.9713 949062.8551 566531.2892 585826.1468 554586.4326 0 0 0 0 0 0 312.7816484 0 0 NA NA NA NA NA +VAR_1296 313.1191224 313.1184632 313.1195845 374.7808611 374.0665902 375.4355444 15 15 0 278640.7078 234760.0492 168336.7586 232868.934 204689.0111 243061.9698 226804.6061 220763.4156 106339.5849 106825.0807 93992.26362 56198.20973 51085.57771 48338.9692 20917.99024 22765.7227 19852.02014 0 0 0 0 0 0 313.1191224 0 0 NA NA NA NA NA +VAR_1298 313.1232561 313.12231 313.1234013 336.9947203 336.6278317 337.191495 12 12 0 554928.8046 519876.5369 358492.6067 484795.3853 463481.565 439758.2852 458981.7122 439304.3037 168419.616 190014.0919 194665.868 68888.18947 71719.027 79214.96195 31644.31499 41058.25854 32115.05285 0 0 0 0 0 0 313.1232561 0 0 NA NA NA NA NA +VAR_1299 313.1539686 313.1539085 313.1541461 364.5217546 364.1573136 364.8813111 12 12 0 460567.3803 397079.5046 328702.5625 402837.9619 419344.3173 386060.0974 385400.679 401385.1152 191458.2717 183594.406 179270.3412 94230.63903 83913.70902 95095.2818 46365.59931 42482.65804 39056.84946 1403.787424 0 0 0 0 0 313.1539686 0 0 NA NA NA NA NA +VAR_1301 313.2730276 313.2729523 313.2732576 801.4300402 801.1229161 801.9672252 16 16 0 1494094.997 1068787.578 1002025.589 719301.5099 872667.9962 848168.4566 593431.9538 706380.5303 600201.5167 894780.5376 768515.4776 424772.611 368842.8606 460300.0156 137206.9721 170681.3091 127313.7633 2801.431574 0 4067.089921 3117.991871 2792.775086 0 313.2730276 0 0 NA NA NA NA NA +VAR_1302 313.3651652 313.3650094 313.3653391 752.7695828 751.6445111 754.6011337 10 9 1 89454.48479 99440.03155 114950.2259 78016.55499 88776.2153 98275.93388 94013.72562 68322.87605 80401.38633 79790.03741 78527.55823 61737.78063 65764.35396 61410.68302 63575.10388 72269.36989 46543.08819 68468.34191 54630.43942 81471.34731 36379.25551 57038.34447 70123.69051 313.3651652 0 0 NA NA NA NA NA +VAR_1304 314.2318741 314.231817 314.2320318 510.1529947 509.890083 510.4261032 14 13 0 2925811.675 2550956.768 1815426.252 2445101.115 2423538.165 2460327.082 2362592.035 2522379.707 1232783.124 1226970.791 1179790.387 585903.6257 615652.162 554127.8634 265894.1038 252496.9056 269578.1922 0 0 0 2583.838417 0 0 314.2318741 0 0 NA NA NA NA NA +VAR_1305 314.2319438 314.2318172 314.2320711 498.2378912 497.7896814 498.3978883 18 17 0 8647629.424 7797062.934 5870578.285 7531386.884 7476771.942 7588479.297 7498592.761 7386668.539 3550365.944 3584696.752 3687918.184 1774464.054 1834618.996 1792095.878 870996.4069 872939.5095 836645.1688 2101.88644 0 0 0 0 0 314.2319438 0 0 NA NA NA NA NA +VAR_1308 314.7787098 314.7785761 314.7788298 47.68133945 47.19885043 48.23242493 17 17 0 4371499.637 4724413.443 3465413.396 4179463.917 4327389.322 4242709.856 4092286.462 3992064.927 2622014.497 2629495.774 2705155.643 1706838.245 1504992.843 1576082.344 965452.7186 1050655.789 1100518.389 0 0 0 0 0 0 314.7787098 0 0 NA NA NA NA NA +VAR_1310 315.0792018 315.0791051 315.0793346 52.54144982 51.93885706 55.46191454 17 17 0 4979506.84 4460787.397 3528412.069 3576377.524 3861626.544 4274470.452 3925395.036 3972618.948 2211350.287 2195994.914 2206675.309 999349.3557 1038124.389 1043800.033 395976.9197 369777.0179 377006.2557 0 0 0 0 0 0 315.0792018 0 0 NA NA NA NA NA +VAR_1311 315.1332167 315.1331554 315.1335104 284.8440593 284.4087259 285.2909978 15 15 0 217508.2033 201255.7923 507691.7071 356669.5627 347621.0473 353086.4947 355343.3154 360656.2542 153447.9161 169656.8549 187650.2056 58155.39737 75162.95664 72245.10661 21753.56349 28192.78004 34278.79609 0 0 1233.005672 1967.698274 0 0 315.1332167 0 0 NA NA NA NA NA +VAR_1312 315.1332272 315.133181 315.1334882 430.2950332 416.1476451 430.7709323 11 11 0 182933.4514 234917.6136 85114.3847 280799.2194 175168.1341 173167.6496 187409.9515 168670.9111 91042.08646 79767.24984 79570.13078 62898.74386 59200.07392 65806.97899 19228.46443 20634.69451 20899.84592 1589.737436 0 0 1681.156914 0 0 315.1332272 0 0 NA NA NA NA NA +VAR_1313 315.1332416 315.1331447 315.1333892 481.364451 480.7175848 482.3097944 11 11 0 403550.8631 197791.0502 97406.98439 192103.17 191704.5528 201326.5285 197240.74 176912.5463 94721.02455 90553.88446 101028.6774 44104.54098 60281.06025 36883.82342 14864.5512 19948.07793 8979.789254 0 0 0 0 0 0 315.1332416 0 0 NA NA NA NA NA +VAR_1315 315.1478659 315.1477527 315.1480364 233.3672754 231.233224 234.3529488 13 13 0 122620.0784 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79321.8039 47058.89064 73188.0993 81964.14358 71745.02692 53058.32007 72995.36029 74246.17053 26390.76258 28529.40987 34093.78491 7292.204342 5030.486028 12923.5068 0 3001.949714 7286.348445 0 0 0 0 0 0 316.0912218 0 0 NA NA NA NA NA +VAR_1323 316.1359388 316.135844 316.1360721 77.40478588 76.88791171 77.80660006 14 14 0 1170913.254 383051.1872 483233.7085 712815.4495 693134.8794 673127.3502 678853.7739 705191.0228 239544.4023 268475.5436 287626.6641 119254.8613 101617.1464 126700.2151 39787.7418 27722.88309 33886.08805 0 1238.282323 0 0 0 0 316.1359388 0 0 NA NA NA NA NA +VAR_1324 316.1747234 316.174679 316.1747793 286.9790563 286.5512952 287.3848322 10 10 0 210820.5725 196057.714 149252.5432 188777.5592 199250.6303 192922.418 181735.0414 112399.6644 84255.47841 87185.13888 47843.54845 28550.69347 43321.9137 39011.22807 11883.06506 12085.87039 13965.5518 1194.126333 0 0 1463.989068 0 0 316.1747234 0 0 NA NA NA NA NA +VAR_1325 316.2375249 316.2372153 316.2380999 498.1643381 497.8162772 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317.1150361 317.1151716 82.86812976 82.33586262 83.05172496 13 12 0 464584.8959 424207.3378 322610.1667 476201.1106 403265.3185 397147.3455 395829.7199 420604.5923 161700.7248 182844.3021 187104.9538 105917.3146 82804.13781 91332.06544 37801.90209 23452.54736 40126.27792 0 2261.444908 0 0 0 0 317.1151 0.315342914922689 317.1149694 "Dibutyl phthalate" Plasticiser NA [M+K]+ NA +VAR_1335 317.1352385 317.1350777 317.135373 568.2930043 567.8851418 568.4945253 10 9 1 123114.5873 144473.3344 135707.7536 139037.1723 169611.3004 159059.1954 148276.5829 152575.0104 114455.4303 105493.7174 100936.0951 77290.21207 94689.15306 90488.9687 73920.72693 84509.17862 72625.49867 66141.45146 75230.97257 70720.06931 66672.58189 59572.95837 56708.89258 317.1352385 0 0 NA NA NA NA NA +VAR_1336 317.1483817 317.1480138 317.1488968 291.9070128 291.0645291 292.5786574 9 9 0 95849.28344 71018.09628 77459.14092 83243.32516 74562.99784 86072.3594 75639.03215 72905.79515 26034.82269 23003.5472 36931.66203 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74728.22415 25341.41138 41703.76837 32202.00512 10466.23699 9468.763143 11325.78431 1890.71563 0 0 0 0 0 318.2531219 0 0 NA NA NA NA NA +VAR_1342 318.2996155 318.2995052 318.2997374 621.1923793 619.930121 621.823088 16 15 1 66625.86871 409086.288 120501.1651 202623.7507 198584.6169 211521.7835 211965.0502 219327.2429 90145.1175 88920.21958 114841.3872 87444.07209 76036.1538 77389.1369 54299.05366 46482.95315 50927.85158 44806.1438 42765.5281 28140.89325 21225.21665 37495.17866 45265.97027 318.2996155 0 0 NA NA NA NA NA +VAR_1343 318.7727246 318.7726372 318.77283 48.13158389 47.28678242 48.23975206 12 12 0 810617.5767 812186.2154 646024.5825 818732.223 787846.4313 762554.6183 770798.9465 814625.1472 454703.6582 499875.3892 507660.6814 368581.1362 245137.0097 289094.0721 142044.5631 169362.4202 180890.8167 0 0 0 0 0 1637.286771 318.7727246 0 0 NA NA NA NA NA +VAR_1345 319.1155035 319.1153953 319.1158526 82.8633403 82.32495821 83.31740153 10 10 0 150415.8029 124177.2786 99188.20207 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8086329.898 6130922.336 5585581.29 6618035.759 6327091.59 6785281.198 6434490.43 6883369.816 4965717.467 5223711.085 5120178.166 4406083.874 4384238.003 4489268.323 4152496.098 4034809.194 3883352.993 4261931.326 4150959.818 3600384.914 3599904.461 3669739.886 4073402.698 326.3773927 0 0 NA NA NA NA NA +VAR_1389 327.0031507 327.002991 327.0035127 255.0679666 254.59086 255.6299587 17 17 0 266743.102 235359.4842 204078.7274 241189.0468 229807.9319 243064.4598 247615.2233 284178.8635 231322.9079 215783.1513 201993.2195 159182.8739 162396.9171 150669.7346 105776.2226 105055.2881 101708.5881 0 0 1134.500403 0 0 0 327.0031507 0 0 NA NA NA NA NA +VAR_1390 327.0073989 327.0072343 327.0075046 570.8983661 570.134541 571.3319695 23 17 6 184981.2783 232783.084 213946.7227 217384.0732 199725.066 205208.1502 244671.9494 188248.7688 180673.188 159123.0632 149635.2072 114697.1858 139862.2673 158927.4747 137087.3135 94718.41263 121158.2088 98906.0238 91174.72839 92016.24895 86976.95232 121231.1336 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371.3260377 0 0 NA NA NA NA NA +VAR_1676 372.0657315 372.0656128 372.0658671 94.15481324 93.72324871 94.67837576 17 17 0 285495.653 267775.725 194734.216 246863.7015 247216.9996 259945.3571 270269.2495 249190.2863 134202.496 135471.6482 129013.7677 67726.56708 69788.75563 77873.50269 33596.75505 25266.6675 32078.74012 0 0 0 0 0 0 372.0657315 0 0 NA NA NA NA NA +VAR_1678 372.1577615 372.1576556 372.1579142 414.1910833 413.7569019 414.4581004 17 17 0 10165198.65 9486728.249 6721082.67 8918580.499 8819475.833 8605941.846 8805113.854 8496024.308 4052792.633 4280916.957 4147006.311 2109349.192 2176478.138 2115616.697 1091466.961 1042217.219 1044352.261 0 0 0 0 0 0 372.1577615 0 0 NA NA NA NA NA +VAR_1679 372.2300675 372.2297033 372.2303073 310.2482546 309.7644058 310.6264872 23 17 6 111843.8692 182102.6035 124962.2086 138761.4391 126360.5024 136724.4579 123941.7899 149090.7555 81656.47879 80399.14118 93684.08172 60874.62962 74000.83191 65649.74837 49739.4326 51936.63645 59222.11974 44891.1107 44029.48917 48729.56935 44644.08735 49858.47846 40318.77551 372.2300675 0 0 NA NA NA NA NA +VAR_1680 372.3100071 372.3099038 372.3102457 648.4096432 648.1193045 648.6046513 16 16 0 1850454.586 1330321.254 843546.0555 1274757.096 1207289.199 1237196.668 1263666.88 1169319.993 519938.128 530816.6579 561031.6583 218188.371 212485.3276 221439.4523 100399.0865 80454.27024 82931.35539 2767.604704 5941.273344 9360.165194 8943.701367 4196.131789 0 372.3100071 0 0 NA NA NA NA NA +VAR_1681 372.3293676 372.3287329 372.3295156 613.872438 613.5631243 614.1763777 23 17 6 425488.4721 427264.253 441611.7678 453296.3948 390150.5814 402208.8246 421840.3027 391742.0686 287215.6107 338330.946 314267.2331 235565.7803 239110.8662 248272.9853 220602.5627 228158.2615 225740.3473 245289.8057 209813.1744 206728.608 218013.5233 181799.0019 198170.8616 372.3293676 0 0 NA NA NA NA NA +VAR_1682 372.3463975 372.346265 372.3465832 708.7193778 708.4380469 709.329708 23 17 6 1416727.027 1247732.388 1734808.371 1460542.252 1440694.776 1385300.7 1294612.219 1265507.029 1067728.751 1081569.083 1246923.843 1108128.005 923623.4144 1112046.093 847357.2035 941689.3268 864026.3529 762849.3901 819673.5418 668999.137 929455.8191 756080.8391 891092.4746 372.3463975 0 0 NA NA NA NA NA +VAR_1683 372.3464179 372.3462482 372.3465715 679.6493325 678.9834025 695.1723766 16 10 6 134818.4897 1167477.848 261044.9973 574184.8537 673727.7373 566160.8247 571391.4091 564842.9453 306776.8491 480908.9518 540794.5012 394392.654 375072.1315 356522.4507 170613.3366 175737.4628 157592.635 149528.3374 144054.5921 126778.4218 120654.8424 134409.8648 144461.9585 372.3464179 0 0 NA NA NA NA NA +VAR_1684 372.7371885 372.7370226 372.7372985 47.6217667 47.09213585 47.70300973 17 17 0 5585609.339 5346708.53 4654123.57 4703284.743 4654094.45 5145795.954 5354006.206 4720972.136 3065813.471 3246298.702 3695988.414 2075366.245 1958222.6 1951504.31 1234409.951 1237157.028 1320305.297 0 0 0 0 0 0 372.7371885 0 0 NA NA NA NA NA +VAR_1685 373.1609651 373.1581596 373.1612637 414.003003 413.7569019 414.3211897 15 15 0 1995553.079 1998627.441 1330633.654 1692961.602 1821723.733 1829122.725 1805657.248 1717604.115 795446.4809 811127.4486 830757.5243 399201.8416 411472.8155 385068.3958 189910.9748 211340.5812 173723.0933 1665.644947 1465.21178 0 1495.127818 0 0 373.1609651 0 0 NA NA NA NA NA +VAR_1686 373.2704958 373.2703454 373.2706443 680.132351 677.800412 681.5263548 23 17 6 629195.7215 927251.4264 823977.8391 746634.8642 681379.251 783760.9648 751355.509 717228.3454 614206.2221 601224.9985 587149.663 533057.9762 504372.9335 563715.3946 467914.0397 464062.889 466378.2355 463786.7065 462573.3286 424160.3453 388904.1345 436499.5826 489489.2074 373.2704958 0 0 NA NA NA NA NA +VAR_1688 373.3133461 373.3132409 373.313479 648.3592186 647.9064722 648.5334166 11 11 0 372674.8154 245163.4043 189738.1704 214637.0711 236876.1895 270575.595 281809.7005 232504.6156 95767.73464 90600.36559 98838.5331 40338.76178 29563.39399 42861.65927 6401.746656 10052.70242 12419.67879 0 0 0 3245.361318 0 0 373.3133461 0 0 NA NA NA NA NA +VAR_1689 373.3497709 373.3495573 373.3499087 708.658927 708.1375189 709.329708 22 16 6 239049.7703 207946.6143 368887.086 256968.7439 252578.9163 253142.0426 301873.8741 303719.6307 229960.0657 189018.208 231982.3384 173427.0133 175918.7849 188462.9807 169877.0961 176265.5404 137030.0991 132950.5588 150067.8757 208706.765 187415.8059 150192.3587 203481.8348 373.3497709 0 0 NA NA NA NA NA +VAR_1692 374.1545683 374.153818 374.1549317 414.0294374 413.7569019 414.4581004 17 17 0 3264500.663 2974007.022 2136414.932 2727548.084 2820467.719 2656470.552 2770723.581 2750507.652 1232922.009 1341222.287 1363949.314 652568.5107 647919.3555 661571.3847 283283.0009 300206.3241 291941.424 0 0 1421.168516 0 0 338208.0967 374.1545683 0 0 NA NA NA NA NA +VAR_1693 374.3020946 374.3019331 374.302269 771.0357762 770.5905784 771.443371 23 17 6 677480.0871 535219.3164 887215.096 649967.706 674918.5945 568121.9357 607052.5026 705342.1419 353410.2135 338961.1338 403552.7986 324113.8346 368016.6283 281097.3804 321211.9559 235151.3283 259022.5704 214929.6996 279390.3443 236132.6036 251892.4999 228493.8616 291639.482 374.3020946 0 0 NA NA NA NA NA +VAR_1694 374.3256954 374.3254363 374.3258401 644.5105323 643.9240294 644.9596533 23 17 6 200854.1556 169355.108 234962.0482 173622.7211 192042.7252 170569.9388 213536.0897 193035.2714 137942.4975 188670.581 133789.1841 136575.8932 144056.7233 137623.3057 125010.9997 116568.6024 127593.7213 108839.5623 124895.616 111337.2075 103852.1439 128134.2725 127459.025 374.3256954 0 0 NA NA NA NA NA +VAR_1695 374.3620456 374.36192 374.3621854 725.008961 724.2266245 725.344416 16 16 0 10793.72963 4359631.005 364877.8812 1783194.098 1739874.812 1880539.734 1788227.398 1809465.883 791155.8903 869999.2205 765204.4048 395798.6468 360427.4447 394530.4008 190665.8051 165271.868 148442.8575 3040.750147 10333.13948 0 0 0 4616.515875 374.3620456 0 0 NA NA NA NA NA +VAR_1696 374.7342243 374.7340555 374.7343346 47.62862587 47.14467116 47.70300973 17 17 0 4235532.396 4240597.694 3652503.252 4112464.16 4449636.097 4098800.691 4411378.817 4001767.051 2675117.7 2741174.982 2916443.425 1642006.746 1585827.788 1624096.225 961579.5639 986276.9556 1043061.507 0 0 1300.197303 0 0 0 374.7342243 0 0 NA NA NA NA NA +VAR_1698 375.1570107 375.1552528 375.1581016 414.1102603 413.7569019 414.3711141 14 13 0 624724.755 596129.1467 415161.2288 516394.6911 490126.7614 521717.0697 560491.1032 460158.22 228268.4427 238806.0144 242733.5765 113047.9726 132723.5077 114304.4135 61364.51437 50677.71412 52097.4813 0 0 0 73008.72869 64432.23508 47421.52872 375.1570107 0 0 NA NA NA NA NA +VAR_1699 375.2497516 375.2496141 375.2499541 724.7580205 724.4524286 725.5476197 18 17 1 3434113.481 2631503.907 1738149.245 1936268.197 1818332.839 1884527.526 1817107.533 1908453.695 884942.4645 842270.5425 826935.4968 301657.0155 274847.6723 321929.4409 103440.8034 130578.5968 123729.0185 78448.17238 64734.79956 73907.42114 73399.06832 96715.54308 72344.49049 375.2497516 2.21132724661876 375.2505814 "Triton X-101.3" Detergent NA [M+Na]+ NA +VAR_1700 375.3653307 375.3650133 375.365486 725.0342179 724.7177246 725.53272 10 10 0 0 842831.0087 84913.77068 409830.6797 378253.7598 397081.4896 358400.0489 387324.1084 174659.5202 187523.3237 175810.9522 69326.24678 71212.1674 71084.4558 23778.19336 33028.02484 27446.26074 0 2532.309044 0 0 0 0 375.3653307 0 0 NA NA NA NA NA +VAR_1701 376.2530963 376.2529519 376.2533064 724.7307007 724.1764112 725.5880981 11 11 0 653613.1178 470550.6273 341071.0891 384597.6867 318178.3672 359784.1214 363616.228 367127.7768 128178.2957 179972.8298 122350.3084 24575.64036 30822.02239 47444.34116 20582.87659 16200.57889 6358.656594 8053.130037 6054.940914 0 8817.392256 0 10929.48148 376.2530963 0 0 NA NA NA NA NA +VAR_1702 376.3177517 376.3176292 376.3181193 758.0428687 757.6533166 758.4491092 23 17 6 1003364.197 847589.8032 1222745.038 909477.9938 1029268.979 980019.5133 914253.9394 929539.032 737601.0547 714104.4715 708755.0404 667207.3304 694156.4705 561123.068 526548.6144 557575.247 557303.6772 497129.8371 551989.6755 444976.355 591457.5761 446753.0062 433294.1836 376.3177517 0 0 NA NA NA NA NA +VAR_1703 376.7312275 376.7310837 376.7313345 47.6303325 47.14467116 48.09798395 14 14 0 1821721.959 1844988.772 1641484.843 1799402.811 1703985.195 1688086.01 1723797.786 1769616.035 1105429.353 1062941.14 1037579.595 613628.9428 688866.84 595960.2131 378147.7288 429886.0564 429479.0333 0 0 0 0 0 0 376.7312275 0 0 NA NA NA NA NA +VAR_1704 376.911833 376.9116663 376.9119365 55.74836202 55.23675055 56.23543285 10 10 0 213414.8939 143944.9604 269526.2166 238908.0193 228652.5148 191916.197 261063.3642 267502.1786 94401.91886 96003.31922 97809.11074 34166.05498 24126.72405 22302.65135 5244.031746 1848.701257 1974.640158 0 0 0 1763.711229 0 0 376.911833 0 0 NA NA NA NA NA +VAR_1708 377.3253336 377.3251131 377.3254836 780.9802817 780.6034527 781.3646189 26 17 6 906780.1071 1042267.704 1097419.887 964696.9544 804716.4547 956356.0039 1019221.232 954475.7604 776478.176 787158.8957 817269.5568 771935.0806 712058.1935 726120.985 750654.9241 727405.5826 749068.4613 766196.5081 689399.6459 538856.507 611545.906 545001.0523 702407.8372 377.3253336 0 0 NA NA NA NA NA +VAR_1709 378.239539 378.2394074 378.239689 573.1863508 572.7031398 573.3744871 11 11 0 603247.9265 425104.8915 314783.8507 384100.4972 352578.2994 371063.1042 381997.0229 381733.9425 164693.4146 159145.4683 157781.6372 57078.41947 48595.92756 38242.95006 6101.270345 9376.37818 14542.78063 0 0 0 0 1638.598854 0 378.239539 0 0 NA NA NA NA NA +VAR_1713 378.9285215 378.9283509 378.9286808 62.20270257 61.70111613 62.25767096 13 12 0 301436.6234 204189.2471 204496.0388 238276.7724 294847.9883 248268.2575 298798.6685 274008.1875 108617.1617 120132.2583 124411.0263 59314.54971 52911.31126 63527.11952 13537.53959 15514.95486 9136.909932 0 0 0 0 0 0 378.9285215 0 0 NA NA NA NA NA +VAR_1718 379.2480404 379.24786 379.2488158 366.0499204 365.8087577 366.2033328 12 10 2 127907.3606 111483.6999 145743.7253 151915.4883 154631.7989 140999.3383 118854.4138 162199.552 108966.2435 96744.83836 110455.1866 98551.61202 91549.7822 80924.94664 73470.88347 77662.70706 79389.76164 59711.81002 82045.04365 71933.57469 74888.78021 62889.32442 71576.1134 379.2480404 0 0 NA NA NA NA NA +VAR_1720 379.3045807 379.3042853 379.3047474 673.1883983 672.6225391 673.5362066 23 17 6 698853.9532 672251.7739 729784.1449 632527.9708 581891.3463 604018.4994 592989.5876 621267.1927 469787.7711 456490.7677 473771.7749 424819.4937 408712.0051 396459.7931 309154.1387 305512.9657 307069.1273 345990.5645 311595.3231 329029.6165 294979.836 275224.8746 301149.1773 379.3045807 0 0 NA NA NA NA NA +VAR_1722 380.0943279 380.0942413 380.0944252 143.0717221 142.5900792 145.255343 11 11 0 120632.5645 109406.07 69217.4411 106250.275 108494.7389 106751.5169 109130.0594 103629.9772 52153.94382 47186.00698 50236.12961 16761.21508 17338.78377 15101.83124 5653.420659 2804.467504 8120.911015 0 0 0 0 0 0 380.0943279 0 0 NA NA NA NA NA +VAR_1724 380.1424869 380.1423802 380.1425577 756.2196244 755.8513925 756.4205682 10 10 0 89561.41674 777855.7641 382704.656 404497.3643 320849.4308 355820.6964 356105.6851 414531.6744 119232.947 110419.6331 110033.254 38146.06081 35480.0333 34768.5651 3516.281223 0 0 0 0 5029.477239 20412.56019 4268.999098 2597.629266 380.1424869 0 0 NA NA NA NA NA +VAR_1726 380.2551504 380.2543021 380.2556618 614.1691096 613.8614622 614.5676598 14 14 0 1543025.63 998999.9848 745983.5683 1066992.626 920699.2961 966812.5445 1005863.183 992587.8701 364421.4217 401683.1286 364398.823 140229.1098 160448.8864 122947.3936 49098.92851 52561.65218 51174.22087 14680.24302 5450.276698 2960.671906 13995.27082 6724.114904 0 380.2551504 0 0 NA NA NA NA NA +VAR_1731 381.2506071 381.2503888 381.2507445 548.2794335 548.0419147 548.6067672 23 17 6 618045.739 709795.9664 687608.9681 670040.3094 624800.2951 721710.6883 701470.2454 625449.2861 575268.5158 575912.0444 535337.8263 364263.802 412360.2963 418811.7089 338590.2261 311845.8227 315385.1459 290910.6802 302103.5543 224345.8689 221625.8621 233962.4729 259914.0993 381.2506071 0 0 NA NA NA NA NA +VAR_1733 382.0210555 382.0207767 382.0212434 94.10603132 93.72324871 94.53905525 15 15 0 219151.2119 195820.8467 165312.3882 192317.2166 177739.3314 207867.8308 202029.3009 211577.0225 118553.669 118535.4684 123973.519 62158.9514 68137.25697 73325.09145 36483.81375 30285.54306 38934.74419 0 0 0 0 0 0 382.0210555 0 0 NA NA NA NA NA +VAR_1735 382.8362663 382.8361635 382.8365714 65.46060797 62.27461815 65.96964525 10 10 0 142363.2978 91088.65821 268974.5521 133915.2997 187199.9358 162893.4074 154415.8532 185722.0991 96223.12341 93176.26818 92725.84385 26012.83443 28257.42929 21024.08286 4498.453901 3288.704519 1544.185024 19806.89845 10549.60109 11279.68318 9009.508544 12037.44142 7557.368306 382.8362663 0 0 NA NA NA NA NA +VAR_1736 383.1151691 383.115013 383.1152831 49.30559435 48.89927503 49.83809999 17 17 0 1084191.118 1991009.085 1070985.723 1638100.769 1558264.216 1505354.777 1647087.031 1597978.586 967350.1184 895035.8122 921424.194 793191.5117 766635.5995 732394.1594 684305.4347 637385.6137 644209.7507 1220.652245 0 0 0 0 2444.638742 383.1151691 0 0 NA NA NA NA NA +VAR_1740 384.1141359 384.1140457 384.1143099 161.8189806 158.7229433 164.2200801 15 15 0 215878.7611 188262.4826 155987.54 194505.855 186348.34 193182.1845 188157.4778 174336.959 73755.32866 71484.87122 78122.41346 33780.60716 37036.14184 32541.01516 12733.10491 7701.864829 16860.60786 0 1118.583192 0 0 0 0 384.1141359 0 0 NA NA NA NA NA +VAR_1741 384.1732061 384.1730983 384.1733206 423.6728147 423.4770201 423.9661565 17 17 0 4647476.147 4384535.488 3096011.772 4107885.818 4076542.968 3994911.933 4155151.059 4094933.815 2008242.625 2006969.077 2016624.687 1014223.609 1001002.061 945160.9417 458336.2611 478286.5502 475102.6983 3174.51751 1590.890879 0 0 1422.327483 1503.31048 384.1732061 0 0 NA NA NA NA NA +VAR_1744 385.0836243 385.0835393 385.0838002 126.1216567 124.6991713 127.5040325 13 13 0 365103.833 370078.6408 269948.9445 304996.6831 331101.2697 320938.7393 313127.6536 347467.882 137832.7163 150826.0078 153077.0435 44707.19895 63014.38895 62139.62718 13804.60148 19713.01043 14000.83876 0 0 0 0 0 1132.230519 385.0836243 0 0 NA NA NA NA NA +VAR_1745 385.1764904 385.1745358 385.1767164 423.6728147 423.5192287 424.0273123 17 16 0 999703.621 1003383.437 664393.3065 902118.138 793049.5833 859878.4132 852779.6524 837572.1924 420171.5384 400351.9576 378867.151 200632.4407 193198.7693 194245.1983 93421.05432 106649.333 92513.18428 0 0 0 1459.560101 0 0 385.1764904 0 0 NA NA NA NA NA +VAR_1746 385.1824624 385.1822814 385.1826805 452.0851288 450.9678522 453.3793222 22 17 4 233772.8704 242068.5826 281622.0178 266974.0952 266256.0859 221771.4013 245257.2451 245590.1406 189457.6546 208971.6568 195803.2548 127700.9124 131225.644 142762.7125 75445.00097 88425.8791 91005.4023 73191.82961 69146.50004 101580.6176 84649.46988 91909.68781 53709.58738 385.1824624 0 0 NA NA NA NA NA +VAR_1747 385.206005 385.2058837 385.2060884 314.3007527 313.5867455 314.8238591 21 16 5 95951.46006 82773.13046 81018.82376 93606.19151 89068.23741 84350.82177 99675.03252 102946.4491 55976.99557 63272.8631 63358.73798 57179.41767 39448.77771 48957.25779 32553.22816 47712.46692 38530.70472 38003.49726 28059.54567 31131.30805 33460.59424 37953.28826 32875.81606 385.206005 0 0 NA NA NA NA NA +VAR_1749 385.2916026 385.2914816 385.2918311 747.6301935 747.293498 747.9548705 23 17 6 779943.1999 713053.8368 763827.0815 627490.7816 701638.0882 1025089.209 883166.8997 668827.7536 583841.7662 556091.3539 599190.6023 534942.2208 559223.5488 557321.8069 484139.3459 566544.5516 509644.2244 512481.7696 556922.6655 441149.9303 507521.1479 487419.0402 555517.033 385.2916026 0 0 NA NA NA NA NA +VAR_1752 388.2532791 388.2530292 388.2534063 310.2482546 309.8556181 310.6356766 23 17 6 1970147.853 3082485.397 2009917.943 2493871.943 2484250.876 2518562.25 2552479.937 2563787.22 1592520.753 1603895.725 1619802.751 1205666.02 1207092.052 1212783.024 1047993.426 985567.8007 1009709.169 848131.9668 872042.2489 834228.1729 758617.8156 772460.3032 810379.2393 388.2532791 0 0 NA NA NA NA NA +VAR_1753 388.304892 388.3048065 388.3050285 586.9998465 586.8192493 587.5114527 11 11 0 253503.4733 187902.2415 154854.3037 180246.1631 183628.0147 178464.6206 205832.255 146818.5196 74298.71769 82931.26325 89996.14745 23439.48492 30128.12345 25809.86268 10828.49198 16312.13191 7704.12414 0 0 0 0 2319.629658 0 388.304892 0 0 NA NA NA NA NA +VAR_1755 388.7110649 388.7108872 388.7111978 47.63473053 47.08506903 47.70300973 10 10 0 735625.5229 895631.7232 757833.2515 679623.1194 759859.5723 703254.6261 761549.4397 837612.5966 400707.5266 450816.8415 430827.6907 253275.0131 215937.4249 243092.7557 127266.9876 173999.4496 172328.8016 0 0 0 0 0 0 388.7110649 0 0 NA NA NA NA NA +VAR_1756 389.1617892 389.1614334 389.1618189 490.642772 490.3432047 490.7006347 11 11 0 603788.7225 475275.7459 378949.5731 477425.6046 487968.7654 449430.888 473016.2238 433137.1039 216493.9517 240311.0169 202541.0758 116626.3469 89464.16571 92834.92364 51470.56494 47903.00223 43520.74054 0 0 0 0 0 0 389.1617892 0 0 NA NA NA NA NA +VAR_1758 389.2565472 389.2561729 389.2567425 310.2047615 309.6185974 310.7264185 23 17 6 314845.1331 484557.4021 303783.6319 377154.4329 386785.7077 388533.4843 412762.3971 397109.8367 251405.99 247386.9648 247187.9745 186213.6797 188347.0981 172453.0659 143277.1059 141348.0136 145591.3789 121213.9046 128283.1535 122905.354 109139.2449 110351.9979 120716.135 389.2565472 0 0 NA NA NA NA NA +VAR_1761 389.9724627 389.972306 389.9725934 52.61327429 51.99111582 53.59072216 17 17 0 1223269.087 1036482.232 1089289.685 1019641.197 1125635.388 1030204.888 1063970.107 1052701.071 755442.3876 762126.7065 865613.3892 509561.2194 514618.8146 523557.9528 214634.7012 213913.1572 212986.2375 1217.527325 0 0 0 0 0 389.9724627 0 0 NA NA NA NA NA +VAR_1765 390.6556783 390.6555813 390.6558336 230.419953 230.0657074 232.1192316 9 9 0 84898.55373 80496.50963 52913.6657 75114.83613 66636.90224 79161.80984 67364.55098 66836.51149 40633.21943 27178.31513 34114.96492 16230.52561 20606.90715 15778.12313 7025.400647 5334.351783 2885.288933 0 0 0 0 0 0 390.6556783 0 0 NA NA NA NA NA +VAR_1768 391.2834548 391.2833232 391.2836387 874.8245737 873.9966976 875.182115 14 14 0 522455.8358 430526.4033 215398.006 536063.4582 412899.4778 492715.5299 431612.0098 441124.4321 171691.9984 185241.437 182689.468 106592.6814 102526.5366 125309.1044 95230.26029 71183.44023 86335.422 38032.13132 53939.25142 66680.97964 18365.55735 39977.2041 71793.32151 391.2834548 2.12531347747648 391.2842864 "Diisooctyl phthalate" Plasticiser NA [M+H]+ NA +VAR_1772 392.0724601 392.0723502 392.0725843 294.9490422 294.7014963 295.3269136 11 11 0 531122.1698 452223.0085 294899.8047 455558.0151 473674.4144 423834.9119 456467.1638 436414.9418 195480.1409 189677.6248 194825.6146 92605.22982 88580.40744 91973.99685 40446.68657 38935.39039 46745.45818 0 0 0 0 0 0 392.0724601 0 0 NA NA NA NA NA +VAR_1773 392.1071187 392.1070062 392.1072623 216.9133391 213.3488631 219.2668363 14 14 0 172635.621 237253.3306 213515.787 219177.4601 223861.6586 205871.8819 215516.4021 201425.7496 93415.86856 91582.57719 81385.97705 38858.35004 30289.59121 43178.17898 13935.7688 16827.11719 13715.05184 0 0 0 0 0 1169.910201 392.1071187 0 0 NA NA NA NA NA +VAR_1775 392.7477948 392.7475797 392.7479148 370.467119 370.1527376 370.7265387 19 14 5 303101.6878 212721.0963 271565.0675 315078.3762 307944.9679 257079.7016 289455.9261 288910.3038 221554.779 187766.0881 227980.3814 205735.5187 189928.3514 190996.6566 177437.9296 163496.1759 144643.9449 144607.4776 144848.7617 153182.5436 152248.9671 147208.0856 138596.7564 392.7477948 0 0 NA NA NA NA NA +VAR_1778 393.3079634 393.3078208 393.3081068 613.8614622 613.5631243 614.2233588 23 17 6 1955093.961 1954041.649 1920766.871 1623666.429 1781610.881 1725270.372 1781937.895 1661494.58 1059770.061 1050045.27 1076252.134 728934.084 736455.9244 710299.8951 649580.209 631283.8736 617953.6739 645337.278 575122.1807 720268.3342 660962.8574 736483.0942 570897.3629 393.3079634 0 0 NA NA NA NA NA +VAR_1779 394.0736214 394.0733999 394.0736898 251.1384648 250.714447 251.6937912 11 11 0 198859.2814 146432.3064 113068.652 153502.2041 167844.2313 125973.6119 152379.8819 153104.6457 69866.21619 77262.81994 65851.37635 38369.61775 39943.29738 30631.99783 10142.54113 8059.300057 8939.132037 1538.28916 0 0 0 0 1366.248209 394.0736214 0 0 NA NA NA NA NA +VAR_1780 394.104146 394.1039817 394.1041798 217.386091 216.6387359 219.2668363 9 9 0 48869.68192 63217.3206 75424.2135 69515.55926 49099.10753 61640.51546 64648.82857 55171.73811 19296.49373 29213.83817 26920.21904 4984.950938 3794.434492 5954.465929 1901.107574 959.978928 0 0 0 0 0 0 0 394.104146 0 0 NA NA NA NA NA +VAR_1781 394.2942951 394.2941982 394.2946319 611.9166554 611.4204497 612.0334847 10 10 0 581160.3829 468266.5399 332603.011 393624.7218 406340.6579 440896.2762 444004.0066 430400.1438 180347.0128 185172.9169 192029.3865 63125.51752 62985.2663 58304.68209 6558.297751 16325.42151 12446.47097 0 0 3260.046478 0 0 0 394.2942951 0 0 NA NA NA NA NA +VAR_1782 394.3112524 394.3103497 394.3114889 613.7631561 613.4823341 614.1303843 20 16 4 374955.745 423631.6799 327672.2761 309036.2618 266109.152 359668.4638 387020.7196 345788.5691 202673.9557 209570.0629 218248.1881 130692.9352 140133.0137 127129.0172 116255.8205 122620.6075 106407.4699 136932.654 103055.282 127729.9313 116650.8666 144803.1309 110031.2525 394.3112524 0 0 NA NA NA NA NA +VAR_1786 395.1327478 395.1325332 395.1329718 389.3612213 389.0667602 389.6920672 16 16 0 523495.5762 510094.4523 361672.6878 473009.4016 475654.3359 453190.4555 488979.6344 471398.205 229210.1657 191086.8333 204002.7288 100171.7982 97487.23353 95761.26863 38716.54982 51516.77322 35295.16906 0 0 0 0 0 0 395.1327478 0 0 NA NA NA NA NA +VAR_1789 395.2759014 395.2757424 395.2766684 711.3254631 710.7267158 711.8020652 18 15 1 731551.9262 827920.2788 770279.7441 872222.7433 840984.1218 877095.3042 798585.322 873428.4948 814579.1005 832270.1419 604847.3473 659107.6914 686844.3491 608191.6826 416716.3564 409949.1136 454766.4717 217946.2566 251278.4734 311824.6235 163326.4068 220957.9632 157418.5572 395.2759014 0 0 NA NA NA NA NA +VAR_1795 396.1360909 396.1358047 396.1362222 389.3187229 389.0667602 389.7041942 9 9 0 75557.92929 85484.48574 68860.53735 92091.73988 88255.15393 97663.45074 78810.53627 75131.21748 35007.27361 36421.56467 44713.08031 13344.2801 15557.18198 17539.44116 2795.715966 2700.298438 3928.09585 0 0 0 0 0 0 396.1360909 0 0 NA NA NA NA NA +VAR_1798 396.3099674 396.3098142 396.3101148 629.8887161 629.2684422 630.1890101 12 12 0 530196.4293 415996.901 308317.0402 356341.978 363737.7077 367872.9551 361388.982 394180.0351 159564.9259 163690.208 145778.7971 55344.77947 59231.55729 73812.48746 23455.08574 16641.92175 18860.80974 0 0 0 0 0 0 396.3099674 0 0 NA NA NA NA NA +VAR_1799 396.3311005 396.330996 396.3312769 673.0872596 672.2975374 673.5152851 22 16 6 1140429.899 1253400.314 1227093.057 1059136.478 1015567.792 1054054.008 1078914.72 1069143.154 881377.7897 806994.1415 877936.1596 740442.7221 698148.2408 676437.9312 537663.9301 528928.7509 576556.6879 547160.639 554980.0049 582961.6992 515596.0479 474746.1383 534344.2368 396.3311005 0 0 NA NA NA NA NA +VAR_1801 397.1101932 397.109947 397.1104008 126.3447022 125.5803193 127.5040325 11 11 0 128219.1999 138001.8453 99550.30402 112949.4407 133703.9328 138688.1085 118618.9914 123014.4629 66702.04694 59112.76056 71925.56673 15174.34372 12972.80086 27458.51607 6894.316864 9069.90622 8014.512567 0 0 0 0 0 0 397.1101932 0 0 NA NA NA NA NA +VAR_1807 397.2939511 397.2937022 397.2941096 723.6032496 723.3716788 724.2018132 14 14 0 2214243.88 1759481.667 1283102.04 1257062.574 1201071.083 1320157.023 1331750.67 1243644.015 525781.2122 562046.7666 522754.3772 149180.0088 147138.5057 164260.6316 66587.6895 79877.67715 55095.42314 48996.44386 43882.68363 18663.41954 22141.70696 0 31167.01393 397.2939511 2.26608031032768 397.2948514 "Triton X-101.4" Detergent NA [M+H]+ NA +VAR_1809 397.3344487 397.334293 397.3346626 673.3783737 672.1879902 673.701929 12 11 1 243619.0678 220815.619 264540.8306 185519.4134 200635.3843 199187.9899 210647.8743 166413.9103 140675.6344 160396.289 141744.8508 153307.3728 123905.2501 118106.2269 114484.4007 80684.01989 115675.1894 120443.8065 94797.83404 108848.774 91132.37899 74423.9344 100080.2179 397.3344487 0 0 NA NA NA NA NA +VAR_1810 398.1524415 398.1523305 398.1525827 422.0265948 421.8239349 422.3107042 17 17 0 6258608.008 5712284.53 4115250.496 5255289.435 5224524.69 5395700.161 5307521.541 5390966.656 2647057.626 2624960.191 2581840.51 1335095.033 1322601.77 1280304.801 654049.1582 631676.9855 604888.9929 0 0 0 0 0 1513.155587 398.1524415 0 0 NA NA NA NA NA +VAR_1815 398.1929268 398.1927312 398.1930437 305.1458441 304.7657818 305.4463847 10 10 0 180728.6961 104737.5475 29446.85797 120921.2745 100156.3259 100235.7503 97058.85409 117094.5589 41647.15494 57493.41079 50050.9319 16525.3636 21354.33559 16195.3787 5888.300879 5671.330409 7779.622259 0 0 0 0 1299.640847 0 398.1929268 0 0 NA NA NA NA NA +VAR_1817 398.2973061 398.297161 398.297441 723.6032496 723.2004969 724.2631743 10 10 0 473409.7414 327625.3236 258291.9596 283837.9599 258865.8413 266580.5081 293529.1273 237322.7086 82101.66134 121592.4664 111723.412 23016.76172 18935.87066 41265.75544 7619.15795 3229.025467 0 6642.842498 0 0 0 0 0 398.2973061 0 0 NA NA NA NA NA +VAR_1818 398.3255652 398.3254564 398.325731 724.9931344 723.9634234 725.2689826 9 9 0 377350.5651 306800.5444 137182.3871 187565.0649 224795.6613 256267.6571 227164.3117 255478.0531 81144.36459 48407.80461 61080.99464 15426.23656 13777.66309 26337.9326 0 3863.934072 0 2979.554453 3582.865944 4953.716671 0 0 0 398.3255652 0 0 NA NA NA NA NA +VAR_1819 398.3256479 398.3254883 398.3259379 662.8883349 662.5213449 663.5363069 16 16 0 2745123.864 2161059.119 1401902.242 1886954.975 1990457.84 1816768.09 1953635.207 2067314.771 748728.4263 868563.8855 788993.4632 258084.5555 299635.6769 294635.5553 86586.25203 92093.97656 103691.1642 0 0 0 0 0 0 398.3256479 0 0 NA NA NA NA NA +VAR_1822 399.1554566 399.1531627 399.1558802 421.9704007 421.7195047 422.3107042 17 16 0 1392401.557 1196219.019 888401.47 1182323.751 1127970.214 1169266.368 1153195.046 1163665.257 544491.3206 528731.6058 505626.9963 248958.4043 238993.5065 251232.8706 126584.2714 126647.9571 116987.2135 0 0 0 0 0 2815.85786 399.1554566 0 0 NA NA NA NA NA +VAR_1826 399.2497728 399.2496256 399.2499515 680.7073223 680.4454049 680.9593256 23 17 6 3205197.875 3136152.6 2906113.617 2992863.625 3059883.131 2924859.294 2837146.501 3008549.983 2019731.338 2084102.733 1978763.432 1548038.232 1535305.174 1568498.84 1328010.259 1347306.593 1382367.036 1119642.904 1079196.365 1104360.556 1139303.278 1231432.82 1154851.603 399.2497728 0 0 NA NA NA NA NA +VAR_1829 399.3572768 399.3571238 399.3574378 681.0987186 680.6422666 681.4205737 23 17 6 886402.6738 830039.5116 677585.4832 711125.5814 736479.902 803294.8427 785059.6228 832177.9367 550528.3551 490242.4467 490726.9895 396955.7675 437542.9605 414845.685 411880.1836 413424.6375 389482.4776 423161.4018 460823.719 372188.9025 355308.7302 365506.3955 391431.0696 399.3572768 0 0 NA NA NA NA NA +VAR_1832 400.1680831 400.167922 400.1682217 377.971366 377.6679014 378.2843708 17 17 0 2097225.709 1756018.738 1342758.467 1738961.601 1744828.337 1671158.82 1742829.595 1715678.566 798939.304 808846.3171 802441.0226 376785.9606 344371.5073 349426.8451 170119.6173 170989.6693 171261.2336 0 0 0 0 0 1766.510148 400.1680831 0 0 NA NA NA NA NA +VAR_1834 400.2530941 400.2529066 400.253268 680.7515747 680.3677839 681.1185543 18 14 4 539262.4077 518730.0539 507784.1914 509125.6846 497853.9509 531103.1645 477162.0042 517844.5391 347741.5996 318025.899 327703.3908 235740.3922 285014.0813 238738.7439 215485.6745 237634.1528 218895.1168 173545.6476 160930.2464 168142.9178 175465.0092 227671.3159 165733.1834 400.2530941 0 0 NA NA NA NA NA +VAR_1836 400.341326 400.3411189 400.3417666 700.2681217 699.8742046 708.7019609 22 17 5 9017485.967 7047541.889 3889901.785 6697239.355 6407781.504 6713180.571 6749263.366 6381829.59 2517969.535 2425892.141 2432023.109 1033740.769 1001974.34 1022428.509 432392.8372 507855.0734 451087.9804 133282.8661 95353.10792 106437.4629 109340.3008 96212.88461 111498.2016 400.341326 0 0 NA NA NA NA NA +VAR_1837 400.3605817 400.3601353 400.3608351 680.9758704 680.4193634 681.5263548 16 12 4 203594.3937 173079.8023 154472.2378 149240.1084 197519.5919 148310.5836 148465.6168 148857.2752 84364.93537 109753.4603 106166.8458 75007.18999 95359.82136 80677.21383 76096.24166 102967.3744 92313.42846 83669.91594 69975.4552 74169.31139 76521.485 81013.7822 91995.28297 400.3605817 0 0 NA NA NA NA NA +VAR_1838 400.3776485 400.3775251 400.3778747 752.5982326 751.3188641 753.8537044 20 17 3 682442.8647 657868.4689 1042090.464 833679.9963 832995.4886 865087.7354 820434.9703 815464.3198 374143.4779 373485.4565 385199.8454 230323.5605 224437.9606 206071.3903 139912.5072 158397.3057 121922.3664 59031.67944 78191.23204 69319.36137 69787.99994 57348.95415 79902.99497 400.3776485 0 0 NA NA NA NA NA +VAR_1839 401.1712755 401.1707123 401.1714494 377.8618252 377.5856435 378.1394088 13 13 0 432252.208 367283.0525 242026.0814 352786.4656 376162.4538 367652.0029 351334.6658 327392.3808 157940.7282 150109.0386 160711.1384 80431.82493 83806.19023 85233.87262 34091.08349 35793.38381 37425.28633 0 0 0 0 3079.321636 0 401.1712755 0 0 NA NA NA NA NA +VAR_1841 401.2610238 401.2604675 401.2611324 370.4716497 370.0673896 370.6030973 16 12 4 268044.5764 226137.0913 216779.0972 270434.5145 246978.0555 252957.9735 212448.3192 247478.5782 181512.137 187457.3326 158109.9155 142608.1667 165717.7855 160189.7554 155177.0394 180087.6813 134827.5925 152474.5526 124355.332 133160.7282 124785.8213 131752.19 112380.4182 401.2610238 0 0 NA NA NA NA NA +VAR_1843 401.3445694 401.344098 401.344806 700.0080285 699.5639196 700.7194834 14 14 0 1982206.592 1603907.185 824418.6166 1363823.766 1260621.427 1512045.079 1556001.562 1412085.488 559051.1957 531590.5518 541922.3177 227709.8254 219008.6132 214246.7965 69565.22549 90145.40899 69550.80226 13872.85768 13554.02354 6623.378324 4037.113114 4571.314835 0 401.3445694 0 0 NA NA NA NA NA +VAR_1844 401.3810161 401.3808438 401.3811182 752.6542224 751.2725948 753.143066 10 10 0 156851.864 181436.9562 238301.0352 189876.2196 173725.7856 177665.7978 163374.0056 199596.371 52402.58841 87330.04503 66007.36958 45054.76464 47026.40372 27447.85006 25822.03983 26453.18137 16544.40818 8975.104813 10617.58188 3210.969819 8485.910115 3203.58479 7539.428631 401.3810161 0 0 NA NA NA NA NA +VAR_1846 402.2324978 402.2323589 402.2325981 314.3648243 313.9799296 314.8225944 23 17 6 426886.698 389048.4897 421490.8258 424400.0655 466499.2965 421106.0016 452832.9248 437026.8993 288936.4295 282726.9893 286227.5492 208269.0699 209670.01 203494.0505 190105.2311 186097.9488 200984.2428 178303.4736 158852.7504 174131.2425 172089.4746 167032.7384 161137.7337 402.2324978 0 0 NA NA NA NA NA +VAR_1848 403.0088991 403.0088043 403.009051 55.90603338 55.69683124 56.31513681 17 17 0 4988727.887 4724735.469 2908886.886 4284295.457 4349803.061 4485793.615 4184383.936 4136093.142 1639339.117 1663349.534 1663441.876 648836.0231 585820.9598 608870.7255 259635.5902 275550.1872 286735.3421 0 0 0 0 1139.775583 0 403.0088991 0 0 NA NA NA NA NA +VAR_1850 403.23581 403.2353302 403.2359637 314.4065433 313.8756781 314.8225944 11 9 2 65119.75057 56853.8926 60956.76593 79186.47642 64563.39882 75547.92817 63088.48731 60490.13047 31340.718 33996.1993 43897.68865 27108.7688 29926.5794 38818.65115 26326.91488 21299.00085 26869.96151 27640.79375 21038.5973 24538.88181 19861.53881 21540.62506 28728.85396 403.23581 0 0 NA NA NA NA NA +VAR_1854 404.0102686 404.0091533 404.012382 56.00705191 55.71370625 56.31513681 10 10 0 546719.9945 530900.6075 364698.9995 437305.8353 366724.8926 549515.2283 357799.9475 468531.1883 130437.118 157320.2642 167867.407 65402.04851 72297.40085 60472.06217 23293.96473 20220.28141 23856.9509 0 0 0 0 0 0 404.0102686 0 0 NA NA NA NA NA +VAR_1856 404.8182238 404.8179842 404.8183382 65.46161729 61.25326746 67.59150332 13 13 0 369598.6123 221213.5781 470314.0582 348398.7372 333378.3181 317433.4949 324130.9817 342189.8452 187530.3107 192492.7795 157284.2015 65634.71241 74152.58525 60712.70116 5351.194798 3560.546564 1880.007957 0 0 0 2468.582684 1243.034039 0 404.8182238 0 0 NA NA NA NA NA +VAR_1858 406.1630883 406.162989 406.1633857 371.8721928 371.5637421 372.2079225 21 14 0 662105.1787 610658.8753 458028.3819 526674.5909 616354.9986 443962.2715 493494.3376 506564.7977 271726.9998 276822.7939 283473.7065 138742.1658 121398.1338 121592.5207 57362.81278 64113.71977 55988.81477 0 0 0 0 0 1390.79654 406.1630883 0 0 NA NA NA NA NA +VAR_1860 407.0655695 407.0654413 407.0656739 126.2068989 125.8404503 127.5040325 12 12 0 246359.8299 251997.4763 209637.3287 238934.3893 213297.1032 221614.8793 243025.2549 255312.451 132257.5914 140359.0116 137353.5249 64071.35415 55267.87488 46059.7828 16811.12744 15296.01804 18279.54094 0 0 0 0 0 0 407.0655695 0 0 NA NA NA NA NA +VAR_1866 408.8563507 408.8562938 408.8565492 55.20519453 54.62830862 55.46191454 13 13 0 424233.7971 401066.5636 305838.1147 390568.4214 416203.1512 418107.4952 387638.3456 390796.3113 118098.6278 138615.258 136308.987 40255.80109 57018.83044 53492.80652 21986.64211 31238.94545 21569.32308 0 1089.33815 0 0 0 0 408.8563507 0 0 NA NA NA NA NA +VAR_1870 411.0394765 411.0392805 411.0396611 533.4654107 533.2259065 533.8092513 14 14 0 445799.4836 391405.4818 325705.7062 450235.0703 380220.9201 451018.195 412219.3971 494974.6272 286295.3315 285992.8235 308258.6371 154642.8312 142346.1476 144040.5504 62626.14533 62323.50002 75472.04138 0 0 0 0 2183.71337 0 411.0394765 0 0 NA NA NA NA NA +VAR_1874 412.2085999 412.2084821 412.2090537 345.8423331 345.4341015 346.3090817 17 17 0 4188861.035 2808282.658 1270324.02 2825882.785 2922567.977 2740428.212 2688212.878 2642276.415 1216930.991 1298518.122 1244006.353 672103.047 579241.096 632238.4728 289710.2962 269032.2994 278817.2788 4633.972935 2864.042825 4187.398085 1315.614569 8948.984702 2884.289983 412.2085999 0 0 NA NA NA NA NA +VAR_1875 412.2836537 412.2830641 412.2840798 492.2977662 492.0800261 492.7355696 11 11 0 375189.2954 298109.6296 228161.4739 225242.438 244246.6437 236814.6756 236868.9875 274011.6309 125646.4847 123214.7292 120069.9225 40757.06019 37208.04335 47911.07365 18443.15928 13761.17944 9642.735078 0 0 0 1671.375601 0 0 412.2836537 0 0 NA NA NA NA NA +VAR_1877 412.8610566 412.8593186 412.8621577 42.79871866 42.19036963 42.86735108 14 14 0 680176.3062 752098.7009 1480192.275 1071540.947 895250.0712 1106621.821 951449.354 999514.8099 666301.2061 602727.1812 665752.5617 387652.7503 364049.8716 328658.0676 163300.6782 219147.6718 193136.5116 0 3981.959431 4607.30621 1675.674444 6120.917251 0 412.8610566 0 0 NA NA NA NA NA +VAR_1878 412.888463 412.8883012 412.8886632 55.75821212 55.62239816 56.4954179 14 14 0 478918.5311 387137.823 496853.4306 460192.8526 456663.0963 470475.1744 455651.9297 462208.4092 194106.1127 234690.5476 192010.9446 62432.73431 83883.33545 72026.14843 13798.55635 13142.4852 15985.79119 0 0 0 0 0 4666.127491 412.888463 0 0 NA NA NA NA NA +VAR_1879 413.13605 413.1358968 413.1362049 476.9596816 476.7478289 477.5730089 17 17 0 1794855.948 1241330.766 1044229.954 1225573.281 1174919.244 1273301.235 1173785.24 1160780.705 549179.9853 507878.5219 549501.6689 226263.7808 224254.4815 235468.0463 74202.69053 73351.98696 68485.56605 0 0 0 0 0 1745.409868 413.13605 0 0 NA NA NA NA NA +VAR_1880 413.1772828 413.1772195 413.1774462 441.1152905 440.1069776 442.4133875 9 9 0 144435.2733 60171.25237 158638.2539 95531.1225 118626.3463 91308.45634 78106.72604 93014.8811 29700.96502 33359.29935 47699.77098 12635.50608 20932.13361 7936.674151 2432.037811 5291.197487 8563.957341 7280.395766 4108.239571 4146.550556 6010.73202 4096.766046 0 413.1772828 0 0 NA NA NA NA NA +VAR_1881 413.2119279 413.2110688 413.2121369 345.8384964 345.4058951 346.3090817 18 17 0 700881.6576 441434.7852 212546.8357 472915.4946 431611.1192 435659.5143 425354.089 415309.3739 197348.6955 196341.5229 184427.5603 90137.19045 85761.60765 78521.27524 47378.21603 48165.09919 38580.70057 0 0 2313.929615 0 1285.458472 0 413.2119279 0 0 NA NA NA NA NA +VAR_1884 414.139327 414.1389795 414.1395289 476.9991575 476.7521099 477.5161442 11 11 0 296062.3924 232180.0739 180658.109 225730.6921 203608.426 223392.0889 223500.3597 249632.1832 109689.3986 94106.23597 105475.0133 43482.83125 32266.48682 38159.87194 9577.585209 14720.62993 9772.086589 0 0 0 0 1609.396851 0 414.139327 0 0 NA NA NA NA NA +VAR_1885 414.1473403 414.1471624 414.1475622 384.3072736 383.9098559 384.7262542 16 16 0 894912.4789 837538.0767 574807.4146 775444.077 758327.1142 760605.0207 731524.6035 756704.6824 356058.9502 344201.2563 356201.4912 166841.2566 166013.7042 151525.4496 85348.60104 83115.65619 76898.00051 0 0 0 0 0 0 414.1473403 0 0 NA NA NA NA NA +VAR_1887 414.299337 414.299276 414.2994956 440.2508169 440.0198236 440.7715523 11 11 0 285334.2151 145058.0248 153280.2273 187955.187 196343.7681 184514.979 177827.4964 219815.7777 93001.89108 81058.36952 81244.31791 26498.52893 18731.03947 32716.40978 5794.567447 1883.016688 4521.371623 0 0 0 0 0 0 414.299337 0 0 NA NA NA NA NA +VAR_1888 414.299396 414.2992321 414.2995675 493.9424301 492.175212 494.5009003 15 15 0 2102869.104 1332807.484 1124270.659 1305783.925 1179791.478 1150477.18 1190522.432 1149470.838 497606.9723 536404.0782 488600.3737 129302.6512 174775.6972 154878.153 43664.41525 50771.16137 43503.79798 0 0 0 0 1809.939985 1717.796723 414.299396 0 0 NA NA NA NA NA +VAR_1889 414.2995012 414.2992423 414.3000284 547.1003038 546.845333 547.2276344 17 17 0 7532207.671 5769108.185 4483495.17 4602812.614 4450515.56 4881198.502 4653320.556 4361961.265 2057684.441 2211476.928 2077433.501 716107.0422 647406.0936 622562.1613 196073.3495 196441.5741 173652.202 0 0 0 0 5848.356464 0 414.2995012 0 0 NA NA NA NA NA +VAR_1890 414.3205243 414.3203582 414.3207153 723.6032496 723.3562672 723.8101616 16 16 0 2986593.92 2243379.083 1627643.144 1696637.884 1543938.212 1761881.322 1671303.409 1760186.335 702577.6721 713650.9688 650195.2777 224928.1736 228349.232 225312.9617 85953.61147 92625.51818 77669.4666 60321.05837 48181.82946 27403.53109 38694.58168 23754.90573 57120.42802 414.3205243 0 0 NA NA NA NA NA +VAR_1891 414.7608504 414.7606874 414.7612299 374.5637326 374.312794 375.211953 15 11 4 218135.2731 180477.4604 157823.8458 210053.4555 169790.9832 200336.744 162077.032 183340.1793 146310.7318 151441.9627 123194.6123 116427.116 109415.6672 104990.5009 100051.6596 97522.16659 93149.22784 96985.28071 96478.67839 104501.3101 79877.50258 82737.07544 98105.4459 414.7608504 0 0 NA NA NA NA NA +VAR_1892 415.0822715 415.0820918 415.082833 82.94391685 82.33586262 83.08531507 11 10 0 190056.3301 184446.7349 209635.6455 217671.298 209619.5914 196761.3772 163793.4138 212635.3473 117971.2176 110485.2787 115179.3774 48661.11966 54112.75419 46854.88309 10754.83903 10980.12233 13305.69982 0 0 0 0 0 0 415.0822715 0 0 NA NA NA NA NA +VAR_1893 415.1506333 415.1499351 415.1507805 384.2414084 383.9104645 384.5493123 10 10 0 190931.4223 175762.5173 124506.2735 144868.1139 167887.757 144650.5605 161737.9808 150765.2448 78252.55693 56727.78771 82527.75208 33505.55159 34718.29449 35495.51216 9700.344098 14785.99182 13062.81222 0 0 0 0 0 0 415.1506333 0 0 NA NA NA NA NA +VAR_1894 415.1516929 415.1515263 415.1519011 493.9976509 493.8357922 494.4792884 13 13 0 860131.0785 628010.7744 521839.0473 625012.5726 577376.5269 592854.7021 590923.8511 606563.047 242449.8024 251189.0107 265122.6504 84693.85 85485.01237 94932.7056 21667.77972 16417.6255 7988.695417 0 0 0 0 0 0 415.1516929 0 0 NA NA NA NA NA +VAR_1899 415.252907 415.2525164 415.253347 320.7791356 320.3428059 321.1976978 23 17 6 290392.8096 456182.9825 292338.3888 334844.2724 344106.2856 352967.7145 349637.0112 350896.6678 223016.4375 219389.5092 227275.0767 171712.6724 170211.9303 162323.9507 128673.2833 147214.5256 149044.2469 123468.043 112248.9658 116003.2679 108749.6073 119174.2693 107668.3271 415.252907 2.0927005816241 415.2537764 PEG.9 Polyether NA [M+H]+ NA +VAR_1900 415.281043 415.2808583 415.2812909 620.7077806 619.3108327 622.3488097 19 14 3 192573.9755 240371.5049 252281.0184 252989.8253 229170.9742 236589.0432 205609.7467 269049.2779 192570.7406 172511.8587 158532.1897 137206.2531 170842.6542 132700.0156 129922.7347 118598.9051 118445.2388 130051.9025 128573.8898 64917.21774 134533.6696 102662.4937 133411.0892 415.281043 0 0 NA NA NA NA NA +VAR_1901 415.3027175 415.3020639 415.3029102 493.955422 492.175212 494.4657591 10 10 0 537450.4226 314892.0811 263892.3806 300156.7674 304287.8407 291440.6526 287235.6169 291561.4184 109736.0117 113968.5809 113407.1412 42496.52527 30320.9365 40062.22305 12127.12033 7579.77207 7092.901891 0 0 0 2099.243685 0 0 415.3027175 0 0 NA NA NA NA NA +VAR_1902 415.3027311 415.302596 415.3029647 547.1103865 546.845333 547.2276344 14 14 0 2074356.073 1502237.392 1180518.23 1194750.71 1007990.11 1220341.954 1046072.73 1040060.38 492601.8066 555919.8547 438600.7365 148609.1113 183693.7421 178761.8074 43323.72709 49908.67914 35292.04214 0 0 0 0 0 0 415.3027311 0 0 NA NA NA NA NA +VAR_1903 415.3238231 415.3235795 415.3240241 723.5713703 723.2004969 724.2631743 11 11 0 632241.7861 421528.9507 345263.4551 340288.0079 350076.0218 417309.1894 396906.9292 313779.379 125246.0791 132079.4954 137746.3366 46846.97535 25827.03113 34831.91564 6278.620158 16190.17068 12260.09476 10682.71966 6166.560269 5463.976355 0 0 9510.142274 415.3238231 0 0 NA NA NA NA NA +VAR_1904 416.1906025 416.1904321 416.1908769 378.1363815 377.8569324 380.0166813 12 11 0 298041.784 285222.2362 151887.5314 228803.4253 245413.6002 187100.4331 227015.8483 238962.7374 115964.1502 81965.54902 100414.7605 47854.70532 35006.25946 40164.238 18050.02323 12885.27758 12727.02862 0 0 0 0 0 1813.454111 416.1906025 0 0 NA NA NA NA NA +VAR_1905 416.2117945 416.2116114 416.2123424 318.7669109 318.6668519 319.0159775 9 9 0 109074.5897 86041.22185 85750.78835 90266.54403 83349.88485 92542.83317 94023.99016 98427.47561 57484.79668 52588.32728 56851.79305 31805.16393 43726.91515 35885.49392 29119.83084 27525.56451 29355.62822 14065.04369 11990.42422 15715.08433 16784.6901 11945.23718 12543.22873 416.2117945 0 0 NA NA NA NA NA +VAR_1907 416.3150476 416.3148671 416.3151675 530.7221256 529.990883 531.0423211 11 11 0 836750.0455 195401.1988 274906.741 331615.7485 347294.3973 353885.2225 302154.4068 333922.3298 105966.6417 133481.4241 137583.5069 32452.96508 37829.75253 31672.23267 0 0 0 0 0 0 1994.181645 0 0 416.3150476 0 0 NA NA NA NA NA +VAR_1912 418.2638074 418.2636006 418.2638916 299.3321808 298.7723389 300.1407238 12 12 0 48511.05165 86685.98557 69328.85282 68373.90617 60534.05329 52446.41065 56090.3076 72576.40829 33765.4716 44917.08453 32543.47528 28865.65958 24283.26049 24045.31308 17262.92812 8601.543808 22158.2359 14861.17151 14113.07265 12003.32784 8382.462207 9009.797489 9204.313731 418.2638074 0 0 NA NA NA NA NA +VAR_1914 419.2758705 419.275793 419.2760984 723.5637924 723.2004969 723.9126078 12 12 0 1132395.272 909428.8041 656712.4715 647939.8216 675709.6961 693458.6549 643977.0467 660743.3742 266565.2325 309526.0606 249444.4948 81417.63023 94700.0568 90428.12403 38453.79392 44213.155 38227.969 35059.62517 25634.34001 14871.418 3648.058586 0 12197.56602 419.2758705 2.20833123283683 419.2767964 "Triton X-101.4" Detergent NA [M+Na]+ NA +VAR_1917 421.2317051 421.2315469 421.2318837 680.6799256 680.4116109 680.9593256 23 17 6 1230513.217 1387204.815 1314103.111 1273585.946 1265393.358 1282369.696 1281192.813 1305511.569 946424.1208 944126.7466 911762.5837 726547.7791 712929.4511 710393.4964 566206.3624 609330.2287 556121.0541 450208.6085 435919.535 558663.4076 506250.6817 498250.9534 430849.1157 421.2317051 0 0 NA NA NA NA NA +VAR_1918 421.3392049 421.3390772 421.3395337 681.2155274 680.6799256 681.6379627 23 17 6 1364389.443 1169848.896 780463.5302 985296.4542 1129323.669 1063026.496 1155677.055 1288531.273 489070.1093 559683.2362 528270.1727 345780.4364 375554.9909 343017.3793 254558.5387 261243.8616 288634.8981 315985.6713 255869.7009 346955.4876 262988.3159 358377.5053 258635.8675 421.3392049 0 0 NA NA NA NA NA +VAR_1922 422.1499246 422.149794 422.1504071 377.8904034 377.5856435 378.4066531 12 12 0 452145.556 337304.9373 236584.6654 315079.3365 336615.6375 308622.3619 314766.3735 292970.4647 129943.2515 112272.552 131538.6516 55762.90981 51373.93677 64396.48983 25408.32496 21029.91031 21192.38932 0 0 0 0 0 0 422.1499246 0 0 NA NA NA NA NA +VAR_1924 422.1565704 422.1563867 422.1567217 474.6333633 474.1317032 474.8404864 20 17 3 2200775.716 3150166.363 3056062.792 2935067.251 2808693.827 2822396.367 2897020.922 2956193.085 1348587.838 1319815.659 1291605.831 597592.2627 615036.0746 653070.4745 279439.3818 263318.5289 273814.9796 1434.698597 0 0 516205.0752 553446.7947 470454.7298 422.1565704 0 0 NA NA NA NA NA +VAR_1925 422.3255961 422.3255346 422.3257529 648.0128884 647.3932394 649.9936673 10 10 0 579477.731 361859.8503 263687.6358 326323.7296 330326.4117 349405.4704 331914.3088 326937.0152 120338.0453 152324.3758 138009.6664 39456.97048 21169.88611 40830.26607 9231.186055 11604.03664 11677.4069 0 0 0 0 0 0 422.3255961 0 0 NA NA NA NA NA +VAR_1926 422.342506 422.3423083 422.3427102 681.2438198 680.3677839 681.6583764 14 10 4 275927.5021 254637.424 164636.1722 216389.78 246549.9747 218782.304 243544.3362 240246.5233 106505.159 94130.56951 93661.21995 72833.49998 78238.78203 78328.86182 61139.91962 60181.73299 47299.28939 54367.48964 66723.91364 70338.03691 45198.53257 70350.58451 57729.10079 422.342506 0 0 NA NA NA NA NA +VAR_1929 423.1598001 423.1590104 423.16004 474.709083 474.487796 474.8404864 14 13 1 482527.6679 703576.0636 664555.7486 634906.1262 614010.8579 605820.8042 626260.466 612943.7707 289994.543 246921.8368 247434.6381 137274.9335 119227.3308 121226.2452 54276.26352 58222.18444 59049.42463 1946.817721 0 0 105128.8601 116917.1512 89461.53703 423.1598001 0 0 NA NA NA NA NA +VAR_1931 423.2344757 423.2343082 423.2346216 569.5124409 569.0416595 569.9818629 23 17 6 1271118.658 1149984.304 1289816.372 1173301.7 1249977.999 1258694.299 1226743.107 1275508.062 1009257.778 961972.5786 1025924.166 878375.4315 903154.4946 953886.7896 819208.7296 788710.4199 849413.7274 810231.5551 748247.9245 902983.9421 809730.5374 859610.3253 764011.3845 423.2344757 0 0 NA NA NA NA NA +VAR_1932 423.2741412 423.2732826 423.2743019 374.4812892 374.2736588 374.8194232 19 14 5 366816.0576 295702.0961 300391.4926 337242.9642 348023.5081 359273.2223 318248.0457 322963.6003 247150.0631 234144.7012 254400.6747 209437.6975 221932.4129 224137.4194 213571.2578 155537.2356 175034.5805 160890.956 175704.1862 158030.6191 152302.8417 149631.4008 178923.127 423.2741412 0 0 NA NA NA NA NA +VAR_1935 424.2378099 424.237595 424.2380459 569.4929875 568.5529264 570.5244609 24 17 6 236378.2818 215578.4997 231709.5807 201728.9824 211367.3272 271509.9166 240675.59 224393.8581 189797.7027 177939.9813 190033.4092 160948.8278 157923.8083 162039.45 155933.0208 123975.5805 182874.5948 139814.8177 136024.912 197494.0877 141745.9341 173342.0773 143894.5957 424.2378099 0 0 NA NA NA NA NA +VAR_1936 424.341286 424.3410293 424.3422016 676.5579985 676.1436872 676.7864175 18 17 0 8747186.916 6544312.631 4212418.016 6025138.086 6171528.599 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50222.14355 41604.9738 36822.89439 38305.80395 51815.59549 47720.54152 38995.80049 19815.30362 427.3885281 0 0 NA NA NA NA NA +VAR_1952 428.305455 428.3051823 428.305699 774.682109 774.2631265 775.5959042 16 16 0 385122.5269 345995.7885 293190.4329 288700.6916 255046.4293 336984.5014 254695.5362 260072.592 239962.9451 236644.0545 241679.9844 182590.0707 169693.9709 206135.8973 77782.71339 79157.78631 75279.44554 12096.74694 18201.63856 18684.89309 11812.16106 0 0 428.305455 0 0 NA NA NA NA NA +VAR_1953 428.3725545 428.372401 428.3747276 744.5010249 743.6874014 744.9381106 16 16 0 2108728.04 1870345.01 1082602.552 1636047.339 1701116.61 1765500.561 1977908.423 1555679.732 727341.9723 731905.584 724650.5479 371468.9551 337912.054 342106.7434 144111.3467 232832.6071 154699.3915 17878.40947 18327.31669 3593.34803 19561.52458 14206.89544 10665.12948 428.3725545 0 0 NA NA NA NA NA +VAR_1954 428.6987062 428.6985188 428.6988799 47.62862587 47.14467116 48.09798395 17 17 0 2899515.659 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NA NA NA NA +VAR_1958 429.3758383 429.375453 429.3759484 744.0893743 743.6913435 744.8151801 11 11 0 475047.2808 464530.0212 243969.4505 366178.6851 387064.2827 481299.7831 478297.6351 383498.7216 152280.471 155905.4276 156732.2334 65150.25743 57510.5504 55999.23927 15967.4814 17226.34184 21167.51981 0 0 0 0 0 0 429.3758383 0 0 NA NA NA NA NA +VAR_1959 430.1698938 430.1696611 430.1700639 388.9247349 388.2751446 389.4073098 17 17 0 755027.9064 783084.9283 524354.6457 733878.0571 703654.5647 685296.7134 688299.9824 691040.3213 323232.7725 328608.2761 343015.6326 143326.3899 159650.2331 158845.9699 61903.92186 71221.3759 68759.54437 1524.595685 1457.202808 0 0 0 0 430.1698938 0 0 NA NA NA NA NA +VAR_1960 430.294242 430.294059 430.2944431 492.300396 492.0800261 492.7208597 14 14 0 828800.2272 686775.4077 477221.5754 573049.3899 590008.7307 586882.884 558705.4078 540552.7429 264852.273 256885.1473 258344.3727 112018.8568 86560.98419 101614.8099 45682.0207 38869.08643 28476.91568 0 0 0 0 0 0 430.294242 0 0 NA NA NA NA NA +VAR_1961 430.3881692 430.3880011 430.3883825 743.0926989 742.6069984 743.7345291 22 17 5 757738.6231 664880.9955 724069.5127 672146.7575 724249.4918 752919.3424 829736.1414 648905.6736 398210.7504 426117.963 403659.7904 282473.0624 271811.3545 298083.271 216798.1969 205410.1075 232753.2153 176662.6455 164669.5245 138578.6525 151639.9423 143995.0965 172468.8907 430.3881692 0 0 NA NA NA NA NA +VAR_1962 430.6957195 430.6955473 430.6960259 47.62862587 47.14467116 47.70300973 17 17 0 7369839.037 6797365.64 6356097.606 6215873.373 7013694.257 6512345.34 6995503.129 6289433.086 4363988.576 4614202.21 4778538.022 2647700.37 2622026.609 2755643.175 1677538.208 1773470.509 1759511.377 1458.934537 0 0 0 0 0 430.6957195 0 0 NA NA NA NA NA +VAR_1965 431.1731921 431.1729842 431.1732291 389.1026279 388.6102335 389.4037198 9 9 0 150767.5824 113220.0145 95540.64329 120841.1266 116995.2471 101659.1352 108131.5248 102246.104 54336.45979 43959.71358 52597.56376 22594.92049 14063.84951 25536.05652 4469.333238 7235.4602 3176.07418 0 1311.741247 0 1507.68175 0 0 431.1731921 0 0 NA NA NA NA NA +VAR_1967 431.3915028 431.3913782 431.3916073 742.8838979 742.3602678 743.5462212 9 9 0 205212.279 129589.5308 180635.079 198518.1922 128466.114 182317.2978 171144.6547 131205.471 89984.63554 95354.99214 92768.63425 55919.09183 65943.70282 49993.87096 45452.24448 26859.8822 31480.83025 30717.45716 28529.42328 8244.737961 13064.80513 14399.89851 20053.08459 431.3915028 0 0 NA NA NA NA NA +VAR_1970 432.2794033 432.279306 432.2795387 320.6469668 320.3428059 321.2364846 23 17 6 2179849.217 3407083.795 2274412.476 2777729.081 2763953.885 2882345.832 2883399.068 2817899.518 1921183.613 1963355.245 1853550.184 1391185.696 1429230.731 1390665.883 1223851.203 1134748.066 1219467.664 1068327.37 992626.5211 1009787.638 941456.0778 928048.446 972692.0411 432.2794033 0 0 NA NA NA NA NA +VAR_1971 432.309908 432.3097946 432.3100711 493.9334081 492.175212 494.3854297 13 13 0 1094001.221 620233.0273 519633.3459 599680.3606 593822.4766 591860.1219 560354.095 597618.9013 258225.3241 258569.5511 270379.0831 87781.66462 84075.87624 76299.10751 27773.07426 16512.98224 27468.48556 0 0 0 0 0 0 432.309908 0 0 NA NA NA NA NA +VAR_1972 432.3099594 432.3097658 432.3101072 547.1204692 546.845333 547.2276344 15 15 0 5501614.392 4130143.106 3250835.757 3315703.137 3213268.958 3480690.456 3321136.785 3311843.218 1485424.134 1538880.735 1451856.489 429010.149 504099.0184 478875.9733 130500.2773 124925.1761 122825.6284 0 2244.121261 2080.301988 0 2346.187221 1799.449135 432.3099594 0 0 NA NA NA NA NA +VAR_1973 432.6927654 432.6925996 432.6929588 47.62914857 47.14467116 48.09798395 17 17 0 7243258.522 7005224.751 5769589.488 6313311.74 6692219.645 6465717.079 6896222.587 6285629.668 4522746.499 4316449.706 4552251.854 2627989.268 2565627.993 2745222.813 1473022.014 1610146.256 1664926.652 0 0 0 0 1304.205562 0 432.6927654 0 0 NA NA NA NA NA +VAR_1976 433.2827213 433.2811961 433.2828839 320.6469668 320.2919327 321.2364846 23 17 6 394938.5243 623309.9184 365780.6607 498868.0746 484141.6649 473452.0001 460843.7582 468167.983 319203.6216 310343.7424 336227.7209 247431.6162 233783.1022 242480.9762 214612.2117 190792.6796 200118.8025 165192.8523 178820.2698 162690.1478 137017.5697 154650.8542 169215.5864 433.2827213 0 0 NA NA NA NA NA +VAR_1977 433.3131971 433.3126265 433.3133954 547.0955119 546.845333 547.2276344 12 12 0 1415218.48 1062964.298 836751.5062 843724.0355 840705.6738 832545.919 869135.3386 837449.1258 408822.3886 367232.5608 375292.3481 127596.9137 138287.6149 141022.4532 22775.91618 20663.21909 25591.88813 0 0 0 2124.683701 0 1659.616083 433.3131971 0 0 NA NA NA NA NA +VAR_1980 434.1904841 434.1902836 434.19093 346.0210755 345.7207261 346.3887269 14 14 0 578028.6736 365967.5501 150277.3186 375692.615 352229.96 338635.6928 347157.5463 378795.8348 121697.5693 121301.9836 130450.0552 53063.46448 58398.94981 60680.93507 17085.24923 23053.98514 15307.63301 0 0 0 0 0 1309.711067 434.1904841 0 0 NA NA NA NA NA +VAR_1982 434.6898172 434.689576 434.6899542 47.62888722 47.14467116 48.09798395 16 16 0 3323950.899 3406996.289 3117574.626 2869027.203 3506741.875 3317437.049 3594089.887 3009195.299 2162966.929 2401870.767 2357188.955 1319084.2 1254867.673 1366597.37 751636.8041 825752.0431 761313.1942 0 0 0 0 0 0 434.6898172 0 0 NA NA NA NA NA +VAR_1984 435.1252156 435.125058 435.1255898 389.0957513 388.6102335 389.5048999 11 11 0 230547.4757 246730.6474 133980.1549 184841.3864 185754.6329 207651.0997 201189.7457 219018.5387 94975.80969 81287.56741 97838.81646 28823.24888 42150.53359 36095.79879 10401.79271 7569.9667 10303.5451 0 0 0 1404.20077 0 0 435.1252156 0 0 NA NA NA NA NA +VAR_1987 436.6867812 436.686707 436.6868752 47.66298891 47.56201402 48.16772941 10 10 0 945530.4311 957828.9225 871785.6181 1003873.004 904458.2025 972970.1115 978754.3213 966722.3244 650291.6582 719761.7315 673859.7657 416115.4607 447386.1962 377264.4772 256259.7468 222673.3496 192095.2353 0 0 0 0 0 0 436.6867812 0 0 NA NA NA NA NA +VAR_1988 437.0642236 437.0640222 437.0646848 82.86812976 82.40051094 83.05172496 11 11 0 231841.2862 196926.1478 207505.0523 227041.8198 247038.4582 200765.5817 216800.2884 205471.5017 132027.6728 129566.5555 136716.2497 60954.31814 57242.24311 52923.82107 10703.79904 8659.67508 12857.98741 0 0 0 0 0 0 437.0642236 0 0 NA NA NA NA NA +VAR_1990 438.1304237 438.1302296 438.1305323 474.5831938 474.1317032 474.8404864 13 12 1 245237.9384 432459.8583 370093.3313 356905.9684 358195.5131 352377.3896 335489.1596 368495.614 196299.5253 159672.6001 174762.6193 84995.23426 82081.5352 92269.15205 38480.50678 47558.5656 47872.904 0 0 0 90245.65198 89501.33647 81372.38249 438.1304237 0 0 NA NA NA NA NA +VAR_2004 440.2398161 440.2397177 440.2400626 412.7609046 412.1128189 413.4508011 12 12 0 290265.9276 215579.1235 99993.96479 228791.1302 192698.6434 177420.3002 187572.7255 182062.9975 78441.52384 86909.73578 86586.51221 35546.21075 33015.13923 47943.56966 26877.35653 12095.68914 17280.32135 0 0 0 1517.060205 3002.427194 1475.712311 440.2398161 0 0 NA NA NA NA NA +VAR_2005 440.2762321 440.2760651 440.2764749 560.7407806 560.4279554 561.0813024 9 9 0 258781.6913 203106.6841 144482.9808 190828.5549 189400.6357 145196.4929 187400.0964 167965.4522 79485.80254 75424.54108 77518.79963 32119.51633 24861.84121 31823.40348 12661.94154 5970.750103 4593.974083 0 0 0 0 0 0 440.2762321 0 0 NA NA NA NA NA +VAR_2007 440.3572692 440.3571757 440.3578024 671.380274 670.5622053 672.1028765 21 16 5 1504952.266 1644215.191 1812170.993 1411749.202 1439921.257 1380561.782 1473951.346 1421061.553 1160799.561 1163485.739 1138252.547 982607.1189 936401.0248 934184.1885 726982.6082 786506.7803 758216.6689 678994.6658 680446.5311 673641.5126 663147.0333 605226.893 678505.8578 440.3572692 0 0 NA NA NA NA NA +VAR_2008 441.2966141 441.2964032 441.2968512 45.56912306 45.13922419 46.09322612 16 16 0 1355218.333 1195599.274 1234532.532 1380739.399 1303847.497 1534529.331 1526577.631 1476189.954 1300264.143 1132520.031 1163304.754 1165436.827 1195019.949 1249501.888 1162100.945 1157257.316 1218203.186 783977.9161 730081.8107 435569.4053 330952.1114 287099.2142 489314.8696 441.2966141 0 0 NA NA NA NA NA +VAR_2009 441.3201473 441.3199826 441.3202694 722.3475622 721.8059259 722.7301687 9 9 0 370010.0642 294891.0421 215178.7344 207356.2927 163518.3331 199877.125 205534.8296 194821.5022 70015.861 96339.53973 89415.79518 27013.34881 24310.8218 21206.95058 14023.86697 4431.0454 4641.21587 3101.569936 0 12732.68787 3524.242769 4857.984648 3144.493262 441.3201473 2.08261509387926 441.3210664 "Triton X-101.5" Detergent NA [M+H]+ NA +VAR_2010 441.3606244 441.3601362 441.3609316 671.6743173 670.6479531 672.2908983 21 16 5 303783.7502 371159.5052 357458.7836 296161.3075 283855.378 323906.7419 305250.9204 287705.7528 233765.7104 219355.9181 218475.2553 190027.5614 217458.7018 192630.4729 157674.271 174016.9659 169707.2467 137414.7303 123215.9486 144707.1013 156076.6221 137060.3262 133173.6401 441.3606244 0 0 NA NA NA NA NA +VAR_2012 442.9808571 442.9806066 442.9809428 342.4524979 342.1044305 342.5281833 12 12 0 1174774.754 1036309.892 860959.7039 989604.3917 1009286.061 963376.3313 990765.3951 981241.87 475311.9552 490822.5546 503580.0848 173267.3855 185928.025 175716.0251 52999.83052 56401.19566 52187.46463 0 0 0 0 0 0 442.9808571 0 0 NA NA NA NA NA +VAR_2014 443.2394236 443.2392774 443.2400861 720.3461354 715.5952103 720.728527 9 9 0 554781.4957 380942.629 315000.1167 337589.1432 260485.3724 319448.4461 279165.7502 305575.6009 111846.8333 129854.5636 104253.5886 41872.90054 35210.90213 34622.03571 19899.86714 3525.540779 6263.802909 9239.011338 6009.539519 16789.00818 8314.212901 0 7820.681926 443.2394236 0 0 NA NA NA NA NA +VAR_2018 444.3310936 444.331002 444.3313354 682.7415787 682.5524678 683.1498836 14 9 5 202908.0202 149290.2764 352211.2389 297401.4843 311075.2035 216373.2078 240818.389 258758.1998 163650.6147 193314.3032 160756.6224 159269.5718 170654.6972 117419.3392 121523.212 111738.8124 117196.641 196689.5472 139913.2234 141995.0187 147554.2353 124470.4763 171718.7314 444.3310936 0 0 NA NA NA NA NA +VAR_2020 445.2871896 445.2868795 445.2874494 378.2272293 377.9189816 378.8332072 20 15 5 410346.3984 299196.4953 298801.8475 309640.8394 392260.3064 320387.5654 310056.7713 362217.0827 246888.414 248929.4347 244298.1204 210487.7375 225167.7699 205627.3533 191775.5702 169634.9762 183437.9534 151563.2489 166671.9495 163139.9498 170568.5435 149108.8498 141531.0624 445.2871896 0 0 NA NA NA NA NA +VAR_2025 446.2586819 446.2585386 446.2588813 324.9117136 324.7486218 325.3058821 23 17 6 383272.1822 374687.2444 371775.2506 407099.339 388784.4915 420746.725 374868.3271 378083.4519 275709.5578 281616.2398 265292.8279 197338.3241 205651.9971 203044.0562 177145.6512 190142.5753 170997.0478 153346.2174 152117.2616 139415.1804 148702.045 150877.6441 127977.658 446.2586819 0 0 NA NA NA NA NA +VAR_2027 447.105879 447.1050497 447.1060006 74.81855594 74.6693721 75.33073161 11 11 0 148068.1865 102006.2075 88415.73276 110498.333 114353.3087 91935.05751 116368.7122 91117.5782 50268.32204 60303.43366 57964.70074 30455.34761 23314.47943 18000.88671 3163.37195 8536.262299 9208.440643 1201.340604 0 0 0 0 0 447.105879 0 0 NA NA NA NA NA +VAR_2028 447.1330641 447.1327946 447.1332606 254.6118877 254.2194697 255.0381374 9 9 0 261250.4058 238937.1645 169034.4001 210371.8406 234189.0123 197595.3851 231480.7601 219333.7202 103214.2887 111792.0161 103422.7863 46224.78884 33724.31516 39826.77555 14481.55611 4372.040809 10947.61856 0 0 0 0 0 0 447.1330641 0 0 NA NA NA NA NA +VAR_2031 447.9309677 447.9308178 447.9312481 51.99111582 51.40078624 52.51587131 11 11 0 270848.8381 240426.6475 188337.6153 207845.2739 291355.4066 242635.9319 243013.1999 250585.3604 158192.7805 198580.361 190569.3485 109814.6897 122257.1246 81332.28143 42704.60371 32940.65893 45248.81542 0 0 0 0 0 0 447.9309677 0 0 NA NA NA NA NA +VAR_2034 448.3047707 448.3042972 448.3048962 523.1989213 522.8670054 523.6130036 10 10 0 517426.5866 486211.5047 351137.1195 346124.8327 371688.5321 363967.2439 380006.4557 362671.8227 192963.7641 180928.8208 166656.1959 61284.68101 67243.0113 63139.92626 28126.3063 17765.97837 25805.61752 0 0 0 0 2790.040535 0 448.3047707 0 0 NA NA NA NA NA +VAR_2035 448.304807 448.3043866 448.3050301 492.3104742 492.0800261 492.8282216 12 12 0 581099.3891 470118.6019 352634.0139 412548.2227 410566.3499 394429.7561 389437.9364 427626.5011 171670.1605 197570.8602 204415.7268 72716.22217 71169.60853 71535.91235 17403.50054 21629.45365 26027.811 0 0 0 0 0 0 448.304807 0 0 NA NA NA NA NA +VAR_2036 448.3412161 448.341077 448.3418754 673.4766111 672.8876545 673.9222465 13 13 0 588244.2031 443570.6495 255535.0207 446533.2142 401265.6631 411630.9849 397060.3258 396550.5506 171089.1616 165790.9886 164614.5767 60089.07045 66176.28728 59210.87407 11648.27832 4018.946823 20115.79657 0 0 0 0 0 0 448.3412161 0 0 NA NA NA NA NA +VAR_2037 448.6667016 448.6666134 448.6668117 47.63794462 47.09213585 47.70300973 9 9 0 872206.6525 797065.0898 644852.5948 951672.0144 899476.0389 798995.8347 861141.0304 907489.313 576703.6327 473880.5876 643963.2373 309299.7092 349269.8759 407945.9546 214261.6302 167633.8934 176498.5852 0 0 0 0 0 0 448.6667016 0 0 NA NA NA NA NA +VAR_2038 449.3704369 449.3702361 449.3705577 750.9790523 750.3539985 751.4874548 13 10 3 278714.4399 312249.4598 246048.7581 232934.3644 329096.2671 322681.9705 405445.4607 297841.5638 112332.3439 84480.65006 131316.9358 64055.93789 74145.2217 83438.57882 34980.27802 40980.74302 67300.58936 39434.29292 41995.36846 103049.2609 62783.20681 114793.7549 23979.36167 449.3704369 0 0 NA NA NA NA NA +VAR_2039 450.3204635 450.3202146 450.3206213 492.2998005 491.5326348 493.4193456 11 11 0 259026.2972 176125.2317 145579.9804 144999.7196 156277.2111 163587.4311 140699.6361 140721.4903 72347.13041 54148.31033 47004.19209 22680.70713 11521.7795 20605.33017 0 0 4196.544069 1725.64547 0 1677.511134 0 0 0 450.3204635 0 0 NA NA NA NA NA +VAR_2040 450.3205343 450.3203717 450.3206669 557.4006188 547.0009292 557.7126418 14 13 0 1255122.956 1048710.894 758437.738 789610.9268 746341.5004 797652.1666 783203.1901 773999.7351 346897.1933 346390.3353 358526.4302 115476.0004 123150.4339 212323.9781 59361.48306 54516.61586 68913.41941 2255.119825 0 0 0 2186.068166 0 450.3205343 0 0 NA NA NA NA NA +VAR_2043 451.3237882 451.3234074 451.3238782 552.2546712 546.9857353 557.7126418 12 9 0 322423.7939 246382.7273 192786.9405 228133.3569 177296.5698 211788.1805 199067.5558 183940.3267 175686.6997 90495.52163 165656.6746 46043.28458 43124.70951 52738.76658 8994.824175 5048.309515 7423.913401 2169.471916 0 2013.166127 0 0 0 451.3237882 0 0 NA NA NA NA NA +VAR_2046 452.2398583 452.2397103 452.2401157 420.81099 419.9626859 427.3660959 14 14 0 963593.4824 391796.6602 107046.7398 498226.369 493708.5901 506519.9653 494783.7213 521303.0455 225280.1775 228218.5348 215406.8799 107635.0191 114790.4704 109435.5156 59437.23269 33566.39451 55305.38088 1502.547073 1568.766061 0 0 0 1811.691987 452.2398583 0 0 NA NA NA NA NA +VAR_2047 452.2762319 452.2758786 452.2763605 632.9559957 632.5391445 633.2619712 11 11 0 919449.7251 677791.4308 410018.9756 566575.827 496394.3615 593079.3844 577344.4254 568970.6804 206944.5327 219615.2616 184674.0324 84198.05596 61152.1961 67931.71731 8127.445543 9574.510939 13020.75595 0 2277.485792 2816.785156 0 0 2465.159311 452.2762319 0 0 NA NA NA NA NA +VAR_2050 452.7364297 452.73635 452.7365827 371.7334362 371.2555426 372.3606747 12 12 0 258286.1728 246058.9404 182089.0085 227410.6987 231758.3859 221558.8169 209654.4515 202323.6503 92562.08879 124038.3872 102644.6408 45231.3422 56945.67767 35750.71007 22681.38864 24238.82693 18369.13867 1297.577489 0 0 0 1327.316444 0 452.7364297 0 0 NA NA NA NA NA +VAR_2052 453.2381261 453.2377496 453.2383359 372.0969013 371.6613014 372.4220916 10 10 0 113816.0803 91576.09525 78472.43836 112896.7337 85022.99577 109302.7537 97625.13424 103391.3136 46824.13031 45286.92773 42073.65712 7733.191243 16622.31311 21054.59251 7081.651821 5684.522481 10862.46839 0 0 0 0 0 0 453.2381261 0 0 NA NA NA NA NA +VAR_2057 454.2555222 454.2553065 454.2557124 442.3220597 442.1930387 442.9526416 11 11 0 223961.4976 146380.2027 100527.3793 164406.1371 148177.8895 157723.6622 146711.4846 169042.323 60880.26838 51341.09806 64167.33658 14126.83316 13222.06403 22410.56212 1463.640849 3903.316646 8293.993359 1608.735656 0 0 0 0 0 454.2555222 0 0 NA NA NA NA NA +VAR_2058 454.291934 454.2918197 454.2921191 680.6422666 680.2451022 680.9470061 17 17 0 6579450.731 4859167.288 3051263.968 4618831.66 4582813.768 4705466.713 4586302.587 4626007.52 1565350.304 1580887.705 1378411.561 537276.7573 550975.3143 501200.4115 233248.5713 213558.6135 194251.7232 23440.82371 16336.94917 4219.573032 0 18001.27203 19439.4679 454.291934 1.8622386546709 454.2927804 "Diisooctyl phthalate" Plasticiser NA [M+Na+CH3CN]+ NA +VAR_2060 454.3729132 454.3727824 454.3730415 708.2655826 706.9094808 708.8721121 10 10 0 670556.4319 640020.3309 511165.0942 449695.028 524129.907 535575.3547 461515.5579 560110.0582 270740.0866 242921.9663 269308.553 123480.3348 116594.4512 117285.4895 47316.7034 54832.95309 46040.17003 38893.01118 33428.46661 10336.68506 31350.31332 13321.79408 41107.54838 454.3729132 0 0 NA NA NA NA NA +VAR_2061 454.3882061 454.3880608 454.3883343 750.7318676 748.05582 751.2811102 13 13 0 424976.6405 338994.0552 268932.5091 355525.8405 311379.392 363068.0677 388804.4307 364777.6815 167896.6878 191969.3771 175875.1434 146227.5593 96203.81031 119341.3262 106084.2584 113504.8436 101061.9678 93079.72863 76342.70426 65141.81801 53015.9057 44611.6581 76947.95385 454.3882061 0 0 NA NA NA NA NA +VAR_2064 455.2951812 455.2943798 455.2955096 680.5768612 680.3677839 680.9470061 13 13 0 1333395.707 929382.9337 598327.3897 878908.9849 883084.8384 972063.0201 956997.6605 872853.0935 320996.624 307467.2062 304807.6067 101430.1518 120538.0271 108942.5534 43032.21796 37754.18321 39440.44213 0 0 0 3267.195267 0 0 455.2951812 0 0 NA NA NA NA NA +VAR_2065 455.3333725 455.3331467 455.3335662 831.9266802 831.4932431 832.5337396 14 14 0 699567.264 341023.0246 448648.7308 360975.7785 281347.3906 280512.0951 247864.3447 308788.7138 254455.284 236865.6941 201111.9164 177817.6285 143538.7391 167563.9593 47543.22715 61092.49057 46236.52414 0 0 0 0 0 2932.987334 455.3333725 2.06200567914666 455.3343114 "Triton X-100R.5" Buffer NA [M+Na]+ NA +VAR_2067 456.3310252 456.3309014 456.3312813 563.9568524 563.5051265 564.1142355 12 12 0 590838.468 539900.6472 371372.5516 411598.3099 445942.4196 403659.2147 454482.7227 426438.854 182883.6752 178732.7663 186596.7191 72362.09848 68419.97934 71326.3614 33980.62819 28789.14785 29272.98391 4477.490699 0 0 0 0 2632.579785 456.3310252 0 0 NA NA NA NA NA +VAR_2068 456.7096842 456.7095603 456.7098355 53.0160154 52.39365149 53.07975586 9 9 0 392005.8015 304982.8914 462248.5168 324562.8206 418648.7015 481980.7311 327083.7081 366577.9561 113050.4471 145557.2221 150640.0061 23545.90036 36615.24365 10089.7628 4579.217308 0 0 0 0 0 3252.461768 0 1747.679022 456.7096842 0 0 NA NA NA NA NA +VAR_2069 457.3490609 457.3488623 457.3492516 810.5626741 809.9493848 811.2451234 22 16 5 510851.7319 477264.4687 522641.3235 450761.005 407438.1984 501184.3467 488387.1164 384832.5723 344471.9874 262462.3217 300019.9686 303918.1811 307402.4161 209190.7782 267965.7174 265830.7835 308737.6032 273798.6642 238822.6342 207589.2387 291563.6029 263241.3413 261249.5268 457.3490609 0 0 NA NA NA NA NA +VAR_2072 458.3467156 458.3465121 458.3470943 722.3468005 721.9469554 722.8843128 22 17 5 3366120.058 2461602.686 1848706.251 1816907.181 1779553.946 1837279.38 1797140.846 1874407.405 842316.5825 848471.4169 828784.2605 344488.001 316096.3257 316023.6288 173624.5001 203536.06 191707.3837 165894.0352 146826.4112 120238.616 111428.9316 103805.1119 150393.079 458.3467156 0 0 NA NA NA NA NA +VAR_2073 458.3467224 458.3465152 458.3467913 586.91841 586.5907485 586.9998465 11 11 0 559127.315 421433.0347 287164.8193 347792.6534 334281.7955 377485.3233 356424.5447 345856.7227 153312.4606 143948.6532 139032.6313 49051.62768 43099.48461 50319.49525 5785.369554 10941.98796 11159.13348 0 0 0 0 0 0 458.3467224 0 0 NA NA NA NA NA +VAR_2078 459.2788732 459.2779312 459.2796908 329.8202819 329.2290157 330.045101 11 9 2 101615.8277 161168.5701 108939.7079 131335.2462 119905.1369 134590.4814 135939.4398 135633.9468 86643.92364 75420.41784 83370.82381 68459.09262 60160.65544 65265.95359 46124.2623 47760.67154 51011.0867 44034.18014 50743.66148 43284.83333 40250.6556 49171.11215 43419.488 459.2788732 2.4346863425461 459.2799914 PEG.10 Polyether NA [M+H]+ NA +VAR_2079 459.3499516 459.3495585 459.3501753 722.524084 721.8059259 723.0139485 14 13 0 819003.5146 585561.7557 437105.9115 380693.0119 415246.4501 431569.8072 408661.3266 443215.1649 203439.9841 176339.4494 194090.8647 65721.79865 92864.4852 50229.03105 38851.22214 32267.83123 38128.60936 33142.55126 23973.18274 22623.28418 35712.04367 14051.56469 42369.02446 459.3499516 0 0 NA NA NA NA NA +VAR_2080 460.2379915 460.2376635 460.2381659 329.3391598 329.1734865 329.9164925 11 11 0 88592.256 63648.19357 73343.66814 65924.89841 66356.55267 78900.78652 78276.47589 80331.62158 50533.63808 51849.26909 54008.53238 41496.91534 34213.44355 36632.42801 28570.84592 28773.00932 24816.40238 16999.60086 20838.91754 12970.36584 18387.54659 14853.80333 21822.61699 460.2379915 0 0 NA NA NA NA NA +VAR_2082 460.2811563 460.2801516 460.2815688 653.3421742 653.2085421 653.5518999 12 12 0 586076.1561 430701.7339 245117.3563 338882.8762 357587.1147 389775.8494 361456.8022 327377.6518 138223.4735 136351.3836 139483.8944 40691.35421 66756.32952 47534.86504 8634.364559 7569.470565 11618.95676 0 0 0 0 0 0 460.2811563 0 0 NA NA NA NA NA +VAR_2084 460.967477 460.9673458 460.9677427 55.76303873 55.62239816 56.0101673 17 17 0 2045994.993 1839386.802 1211414.473 1692393.752 1772406.052 1864251.444 1607354.378 1653945.818 622730.4131 635893.7578 679065.3676 241773.6195 229890.3994 259257.791 127062.4766 136560.2357 133124.2632 0 0 0 0 0 0 460.967477 0 0 NA NA NA NA NA +VAR_2087 462.2900035 462.2897089 462.290222 309.9841379 309.6185974 310.4590286 14 14 0 69025.80566 101050.3594 87712.42814 86840.62742 84695.73244 89650.45642 90337.15391 83894.88984 48419.04546 54265.05396 57083.59386 39173.29848 40591.69434 35711.6813 28519.40942 24931.99255 26023.82132 17160.24573 17046.79244 13055.86994 15749.01763 15344.89032 10486.73458 462.2900035 0 0 NA NA NA NA NA +VAR_2089 462.9644995 462.9644131 462.9647573 55.76303873 55.69125343 56.16083091 11 11 0 556151.193 628420.2144 371989.2546 498810.105 534485.2522 542720.9349 526038.1555 510295.4072 213484.4855 171867.2916 193772.8952 76955.70279 80128.93735 63679.03686 29061.74021 42966.96791 35351.18205 0 0 0 0 0 0 462.9644995 0 0 NA NA NA NA NA +VAR_2090 463.1054419 463.1051685 463.1055441 254.6362915 254.3853274 254.9731768 11 11 0 369660.6421 318259.4381 213762.5786 349766.9349 337898.3329 348962.0586 349502.0286 366456.5014 178050.7457 160374.4629 146592.1692 55217.16593 64131.72247 41577.09418 17394.0742 17789.31618 21375.0088 0 0 0 0 0 0 463.1054419 0 0 NA NA NA NA NA +VAR_2092 463.2318008 463.2315907 463.2327 566.2209686 565.8642274 566.3596236 14 14 0 821430.2733 602149.7043 525526.6645 571471.0273 497570.0911 531386.8481 515277.4273 538978.3694 235799.7966 218338.6977 222341.6916 84027.68198 76277.96862 86638.45925 14830.097 18162.43711 15196.07166 0 4099.007258 0 0 0 2259.936038 463.2318008 0 0 NA NA NA NA NA +VAR_2093 463.3020178 463.3019133 463.3022228 722.3264883 722.041113 723.0329392 9 9 0 476221.5613 357239.923 264707.8781 291892.9389 282272.5508 243595.5112 267090.1362 265053.5819 104578.6922 98533.73203 97161.30569 43568.09356 50643.93774 46390.55128 28818.48343 20038.9545 17044.63538 24493.36942 2861.960177 24689.75126 7444.683202 0 28114.58486 463.3020178 2.14460538013223 463.3030114 "Triton X-101.5" Detergent NA [M+Na]+ NA +VAR_2094 464.190569 464.1903714 464.190673 422.4748321 421.9521523 435.1720619 25 17 0 747817.1538 1039509.337 747193.0231 959092.4554 740958.3243 898559.5909 888770.3758 878651.1073 379522.7348 416990.1456 406502.3203 197621.5265 176398.2344 141617.6682 98768.39926 89743.78386 55058.64531 0 0 0 0 0 0 464.190569 0 0 NA NA NA NA NA +VAR_2095 464.2819063 464.2817601 464.2824158 497.7612182 497.5621464 498.1785287 9 9 0 325291.6256 249994.9914 168059.034 164613.4153 177709.3741 185496.4372 172634.5944 160872.5592 57230.77623 70257.43876 73520.03613 21470.61828 20497.27027 19999.49971 0 0 0 0 0 1914.327271 0 0 0 464.2819063 0 0 NA NA NA NA NA +VAR_2097 465.1938897 465.193678 465.1940571 422.0265948 421.5078888 422.518165 9 9 0 186135.3618 163496.6476 145363.8232 191605.7419 139259.8922 213823.8434 204447.5058 160528.6001 103815.1797 93440.81347 100851.113 24531.01964 42280.35698 35759.25175 18391.50456 20442.86886 9858.669226 0 0 0 0 0 0 465.1938897 0 0 NA NA NA NA NA +VAR_2101 466.1961979 466.1960815 466.1964656 378.9227402 378.6809785 379.3108717 9 9 0 179500.6912 158709.3734 15973.35685 145260.5069 142058.9206 126728.9815 133984.9001 123476.7489 60546.3395 59005.52123 59195.4648 29095.28649 30549.32638 45306.3451 8843.988783 6971.688247 10953.35386 0 0 0 0 0 0 466.1961979 0 0 NA NA NA NA NA +VAR_2102 466.3153644 466.3151674 466.3155875 492.2977662 492.0800261 492.7208597 13 13 0 957814.4034 751188.3856 603597.9465 644544.993 645563.109 697541.6594 685180.8476 702465.8777 298869.247 323469.7644 292767.1899 119182.2729 125112.8642 105091.3324 32585.38819 42258.65265 38707.29482 0 0 0 0 0 0 466.3153644 0 0 NA NA NA NA NA +VAR_2105 467.3002997 467.3001302 467.3008676 381.7906733 381.4332443 382.1989986 23 17 6 389795.4841 288174.9894 302353.056 354424.233 350680.5976 371301.2442 344987.132 326851.8496 265069.3522 229710.025 247906.0753 207871.9487 203136.617 198997.1474 198285.7404 167408.001 188882.012 141333.4213 192653.5585 158086.9865 135634.8025 145665.8124 145495.5194 467.3002997 0 0 NA NA NA NA NA +VAR_2106 468.3076241 468.3074592 468.3077578 625.0800696 624.9157816 625.3648602 17 17 0 20451773.53 15242999.48 10536653.21 12731123.89 12425189.75 12420044.09 12635473.95 13743748.09 4905619.241 5064998.229 4916497.048 1406137.091 1542875.481 1469004.847 412490.7425 447255.1919 433153.4978 10896.88317 2725.679217 0 0 0 0 468.3076241 0 0 NA NA NA NA NA +VAR_2108 468.3885873 468.3884079 468.3887816 743.917825 743.5462212 744.2749512 23 17 6 3847389.162 3816578.889 4689816.519 3543148.327 4076617.491 4260811.79 3828279.467 3546297.53 3105958.997 3195086.114 3253206.351 3163724.381 3128175.371 3085169.39 2976660.611 2861376.573 3063627.686 3118039.04 3467004.718 2207296.674 2555711.31 2129122.415 3013799.443 468.3885873 0 0 NA NA NA NA NA +VAR_2109 468.3885885 468.388359 468.3888356 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3 419753091.9 312597400 187371319.7 278408752.1 283782895.6 291832366.6 287114026.4 285343303.2 89414219.75 82197548.23 94094513.05 22244407.78 21747261.83 22576793.52 8173109.24 7872994.386 8282536.286 404779.9502 120949.16 133109.7995 430947.9523 312052.4762 83684.48585 497.3421411 0 0 NA NA NA NA NA +VAR_2206 498.3452392 498.3446803 498.3461738 695.1723766 694.9013241 695.6070015 17 17 0 51802955.22 39018697.47 21823440.54 33034031.27 36518321.23 33776008.46 35372309.24 35265175.03 10530919.01 9296755.378 10408377.16 2206195.375 2186140.194 2262396.232 792480.7133 687846.7928 769198.5564 21849.13756 0 3468.968527 20079.94891 23890.1836 0 498.3452392 0 0 NA NA NA NA NA +VAR_2208 499.3464485 499.3449599 499.3478862 695.2256684 694.9556939 695.570202 13 13 0 4569284.17 3122837.681 1928407.574 2605185.586 3040308.549 3195343.075 2823613.334 2680475.815 852036.1519 858468.0708 877336.58 207712.9591 196704.2853 217571.451 77648.46811 65780.77027 88791.66954 0 0 0 0 0 0 499.3464485 0 0 NA 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534.315568 534.3158939 522.6546965 522.1573283 523.0329434 14 14 0 2150753.384 1425385.757 894391.5813 1283889.206 1271112.239 1290780.848 1281856.484 1246995.028 336492.2835 342120.5343 346466.5924 98110.82908 93014.0258 95665.4017 25729.27453 21407.94887 10912.80585 0 0 0 0 0 1728.08317 534.3156681 0 0 NA NA NA NA NA +VAR_2327 534.3156833 534.3155592 534.316018 635.5351884 635.3354906 635.8375676 10 10 0 463098.1246 309220.3815 212087.15 311085.7993 274235.3177 287025.107 332768.1344 285551.9695 77176.14698 73509.73291 73130.06711 22115.849 24751.23416 33096.72961 0 0 0 0 0 0 0 0 2404.87662 534.3156833 0 0 NA NA NA NA NA +VAR_2329 535.2975072 535.2958079 535.2983068 695.4395331 694.8353921 696.1946118 14 14 0 4631017.882 4145940.25 2900791.073 3609513.004 3762272.027 3934328.713 3867588.809 3735476.357 1396395.555 1262347.795 1287607.332 185206.0038 198562.2088 210845.1736 26960.21823 9320.02481 39060.72378 0 0 0 0 0 0 535.2975072 0 0 NA NA NA NA NA +VAR_2330 535.3190179 535.3185699 535.3192589 522.7030919 522.3613932 523.6130036 11 11 0 518067.4296 319929.7036 228662.9356 310026.4489 277008.9201 267678.4109 294539.528 308639.673 70585.88248 75935.69805 92180.74915 9381.543386 10844.51489 13666.60827 0 0 0 0 0 0 4161.903289 0 0 535.3190179 0 0 NA NA NA NA NA +VAR_2331 536.2929954 536.2924586 536.2953234 695.3891422 695.0001725 696.1946118 9 9 0 1290593.566 1301288.782 832745.4722 952147.016 986368.2084 825867.7954 845858.8394 1314525.906 397155.7762 379889.0642 350701.0463 31115.61121 34046.56979 56024.85821 3572.124839 0 10576.56262 0 2744.2679 0 0 0 3041.467974 536.2929954 0 0 NA NA NA NA NA +VAR_2333 540.3051274 540.3050379 540.3053594 629.9156712 627.0925004 630.5058505 12 12 0 1791976.202 1248386.667 968474.1256 1012949.62 1127848.78 947701.7329 1066155.806 1086637.059 345337.2739 345842.3993 272355.7349 86371.67017 90964.04289 78486.65561 0 8559.122112 5858.93736 0 0 0 2979.011641 0 2323.066181 540.3051274 0 0 NA NA NA NA NA +VAR_2335 540.3650678 540.3649202 540.3656195 704.2165322 703.7948976 704.535511 9 9 0 339299.6544 354984.4773 186847.6306 258400.7454 245327.9271 305355.0397 264424.7484 278197.6844 90436.49462 83770.72778 85820.52012 19975.55571 18778.5298 19196.88325 0 0 0 0 2382.354078 0 0 0 0 540.3650678 0 0 NA NA NA NA NA +VAR_2336 540.3650749 540.3648692 540.3655001 574.4649185 574.2947088 574.9843896 9 9 0 532233.0366 376190.1894 316251.4752 256527.5925 306800.3754 306543.023 306110.3256 272743.1712 122217.0797 110051.4294 104466.9404 19132.37588 25503.81123 26292.89117 0 0 0 0 0 0 0 2208.17901 0 540.3650749 0 0 NA NA NA NA NA +VAR_2340 540.9080222 540.9078877 540.9081064 55.74836202 55.62239816 55.95013465 10 10 0 464554.6409 462695.3061 247102.7142 387643.7902 389886.8281 424814.0325 390425.6001 389465.2212 120994.1427 152675.3418 131627.5909 46345.68612 65002.53624 69716.92483 41514.73502 37859.93557 28917.13522 0 0 0 0 0 0 540.9080222 0 0 NA NA NA NA NA +VAR_2344 542.3208926 542.3206505 542.3231174 663.5363069 652.444027 663.798759 19 17 0 195859822.3 152417700.5 109113997.2 131828157.7 132656500.7 128104648.6 136806435.3 134509353.5 44021316.53 45218814.82 44396606.34 9880033.841 10554858.8 10726803.18 2170444.696 2256621.993 1954101.044 40488.41181 17761.58419 21250.86115 50410.92973 86237.24734 5153.586353 542.3208926 0 0 NA NA NA NA NA +VAR_2345 542.3209641 542.3207915 542.3211184 642.3227983 641.9245573 644.185652 3 0 3 195453678.9 153404679 108263175.5 124687793.2 129113890.7 125389221.3 133052088.9 130960148.7 42155556.83 43321614.44 43804868.93 9022758.612 9966225.361 9795839.436 2146379.925 2154900.473 1885718.354 62028.01613 66054.55925 62010.16969 88228.41109 140834.6458 24102.29438 542.3209641 0 0 NA NA NA NA NA +VAR_2346 542.3232675 542.3231241 542.3234534 626.6230108 626.3219385 626.9746992 15 15 0 6954791.565 5585134.891 3711185.431 4464901.202 4295015.879 4148698.375 4286018.115 4305541.391 1694931.375 1788243.253 1629604.555 495931.4055 493755.3184 492447.165 153062.1503 140147.6837 124814.891 70021.99144 51292.66475 57176.94385 93879.97391 157727.0013 21523.19103 542.3232675 0 0 NA NA NA NA NA +VAR_2348 542.4253758 542.4251765 542.4254753 702.4551307 700.2906836 704.5549799 10 10 0 478172.0259 443636.5339 369840.0551 360155.9187 344702.4216 342939.9037 369984.7692 401265.8669 200229.8624 221462.2715 182805.9743 128288.2107 111447.9058 104995.4426 86231.98903 73071.05375 73100.53774 43908.62978 87620.61782 28255.70151 33098.66953 24190.50198 54334.06451 542.4253758 0 0 NA NA NA NA NA +VAR_2352 543.3241345 543.3240232 543.324447 663.5965437 663.2337036 663.9653391 17 17 0 54754071.77 43486294.64 30977645.61 36335752.53 37441254.36 35818070.49 38803247.85 37981581.96 12933237.63 12815845.95 12028592.37 2608324.744 2660833.223 2860706.191 501415.584 530348.4026 482211.6444 5184.000497 0 0 0 13086.57959 0 543.3241345 0 0 NA NA NA NA NA +VAR_2353 543.3266164 543.3264064 543.3277293 626.6108563 626.3219385 626.7314747 14 14 0 1936196.994 1498424.755 1085992.437 1219794.654 1221320.487 1217807.003 1172792.055 1150543.416 461535.3316 454608.8136 456858.8758 112569.522 116097.3732 133056.9767 51506.42549 35874.16808 32011.6214 0 0 3157.476044 5940.094016 5440.130675 0 543.3266164 0 0 NA NA NA NA NA +VAR_2354 544.3364685 544.3362465 544.3366486 711.2681027 710.9341298 711.7372731 17 17 0 132368757.1 95324712.04 62041902.81 86523573.35 91173663.09 90334580.16 98926858.07 86248860.8 26484867.83 25192170.99 27549440.03 6729421.801 7796196.772 7358630.943 1753044.514 1678897.085 1606455.181 22589.81675 3899.049232 0 15176.50435 33382.32525 4325.606861 544.3364685 0 0 NA NA NA NA NA +VAR_2355 544.3387588 544.3364793 544.3391462 661.0206769 660.712841 661.3817787 19 17 0 150920836.2 112053554.2 72389534.97 83376181.07 86612854.21 86798783.44 89915808.76 82802235.21 30041133.03 29865266.27 28914237.47 9770947.504 9511184.097 9708691.528 2635971.222 2703045.465 2506294.488 924736.95 661090.6513 683653.1812 975655.3734 1067147.283 396047.485 544.3387588 0 0 NA NA NA NA NA +VAR_2356 544.3389638 544.3387584 544.3390162 639.9576781 632.103333 641.7782915 6 0 6 16470263.14 13587652.34 9798977.422 9891707.327 11054714.74 9863113.191 10927474.86 10516617.55 3767172.576 3626968.456 3876944.153 1190729.374 1242354.371 1300146.642 687498.912 631838.5194 522610.6735 875774.2374 687085.7472 623096.213 870309.8756 898089.1374 493021.9741 544.3389638 0 0 NA NA NA NA NA +VAR_2357 545.3398194 545.3395965 545.3399601 711.2681027 710.9341298 711.9411262 17 17 0 37651091.1 26479933.69 17220087.95 23831506.62 24448961.59 24945277.61 27316922.69 23393696.43 6855716.438 6654539.35 7401697.045 1707475.137 1992236.928 1878376.889 432290.099 412245.0075 395984.1479 5263.249348 0 0 2872.258134 12966.44808 0 545.3398194 0 0 NA NA NA NA NA +VAR_2358 545.3422452 545.3420425 545.3424759 660.9482439 660.712841 661.3277446 17 17 0 46451733.46 33425180.76 20967318.8 25900705.2 26146324.83 25844443.52 26589644.6 24972025.04 9213318.308 8908754.344 8708610.055 2726659.382 2821151.128 2764995.747 739911.0216 732003.2733 712945.6398 229405.3321 141971.9649 151289.1293 268609.9866 249894.6106 87220.58238 545.3422452 0 0 NA NA NA NA NA +VAR_2359 545.34237 545.3423076 545.3423931 641.8923383 638.537375 643.0139379 4 0 4 4759960.331 3922357.595 2696123.963 3028762.103 3251586.186 2920626.177 2994224.099 2908103.41 1083064.617 1164736.147 1133660.031 316243.3154 360956.7402 372405.1299 154846.1402 112545.8664 105438.3087 220363.9224 121477.7563 165478.1849 246144.7213 263323.6092 85390.43495 545.34237 0 0 NA NA NA NA NA +VAR_2361 546.2556868 546.255567 546.2559286 652.2568197 652.1284331 652.4752198 11 11 0 703191.2675 614677.0674 406716.2941 454685.8888 504515.4863 440801.8554 432376.2135 430335.0533 185026.725 221503.4751 183213.3963 62152.93244 61550.75987 71476.49705 12731.47343 19355.64694 14752.28061 0 0 0 0 3082.144188 0 546.2556868 0 0 NA NA NA NA NA +VAR_2362 546.3430429 546.3425734 546.3432872 711.3608261 710.9896062 711.8062006 12 12 0 4049833.076 3121725.106 2046386.516 2727883.918 3095609.068 3100134.384 3362784.323 2911032.959 767571.296 796434.1805 956734.8141 188875.0218 195559.2172 209344.3888 35408.59861 27978.35551 38093.90333 0 0 0 0 0 0 546.3430429 0 0 NA NA NA NA NA +VAR_2363 546.3456004 546.3452006 546.3464264 660.9393425 660.6735441 661.3277446 14 14 0 6213065.124 5170290.465 2856242.302 3524934.288 3290217.753 3554795.563 3519965.766 4567861.88 1117851.712 1106570.865 1124635.193 322304.8876 314982.8523 293471.9196 84029.60147 107948.2935 72633.03554 7797.689705 0 0 3535.509543 0 0 546.3456004 0 0 NA NA NA NA NA +VAR_2364 546.3520522 546.3520021 546.3523891 766.8250625 765.6217672 767.2299097 12 12 0 4374813.868 3968837.686 1847791.501 3043232.488 3749864.736 3399936.223 4294615.681 3637474.882 1005264.91 875239.2688 981282.5204 349366.328 321287.7532 340944.6922 102314.9317 97425.6617 92690.01518 14058.5986 0 3648.182442 30354.03706 24337.07125 0 546.3520522 0 0 NA NA NA NA NA +VAR_2365 546.3521299 546.3519452 546.3524372 788.7392007 786.3780907 791.5240945 17 17 0 69500413.81 46237444.25 22877078.98 40313015.52 39048565.28 41209504.99 43022131.2 44104947.11 11327491.81 10096385.75 9994084.785 3664320.75 4108010.804 3606101.772 1341283.864 1318893.323 1206194.95 13331.53867 0 19969.71252 27637.14681 45922.73743 0 546.3521299 0 0 NA NA NA NA NA +VAR_2366 546.35455 546.3543691 546.3548584 687.2023157 686.8758295 687.7111809 19 17 0 37423338.19 25577842.52 17125823.51 23494839.09 23615094.3 24232577.17 24347918.46 24280094.99 9074639.99 8381022.111 9166530.946 2840563.138 2902565.911 3141649.36 721473.3179 671631.3906 790024.2973 309914.5714 7046.430359 18734.96081 210889.1109 187470.9429 0 546.35455 0 0 NA NA NA NA NA +VAR_2367 546.3991135 546.3987467 546.399339 718.7790208 718.4425123 719.1645238 23 17 6 1732522.924 1408186.623 1084947.157 1051982.411 1116304.651 1108223.786 1063238.902 997743.8632 702289.8107 621573.1945 738093.6301 460738.3935 491621.3916 513205.9042 444857.356 447021.3211 451849.4236 482053.8598 451501.7439 255303.7867 301556.5251 319935.839 414460.9246 546.3991135 0 0 NA NA NA NA NA +VAR_2369 546.6129316 546.6127055 546.6130885 47.63473053 47.09213585 48.09798395 14 14 0 3063057.67 3202328.392 2800723.069 2750223.782 3207202.228 3153073.947 2783863.468 2808646.176 2027557.145 2065100.986 2299400.197 1286923.836 1202047.052 1313829.655 698169.0352 775429.2465 732965.4473 0 0 0 0 0 0 546.6129316 0 0 NA NA NA NA NA +VAR_2370 547.3554569 547.3552737 547.3555979 788.4057522 786.3281221 790.979024 17 17 0 18864770.24 12284676.05 5969584.116 10838583.13 10122767.35 10546723.07 11356751.51 11751613.61 2906509.485 2682469.146 2767035.118 1020343.564 1061169.704 947393.5099 346442.6778 343153.216 265839.5564 0 0 4721.833817 0 0 0 547.3554569 0 0 NA NA NA NA NA +VAR_2371 547.3579027 547.3577393 547.3582346 687.2169264 686.8758295 687.7111809 16 16 0 11053119.38 7829430.803 4876267.352 6972340.079 6538249.513 6849687.446 7282672.351 6550627.575 2436344.616 2345491.9 2412152.393 747610.2984 789627.0837 787597.0745 165853.9599 211434.374 196219.9593 30863.02409 0 0 10390.02508 9470.364913 3012.020671 547.3579027 0 0 NA NA NA NA NA +VAR_2372 547.4025665 547.4022306 547.4029935 718.8088094 718.2937934 719.1106631 19 17 2 433105.425 366260.6159 292681.3197 275335.223 266732.0471 284250.7815 271819.0321 315314.6712 164053.3505 145425.687 187163.319 135777.4019 125263.9777 136252.1142 117830.4008 109580.0762 104127.7048 111009.3104 103781.5369 69614.55492 81958.61744 55488.0763 125804.3392 547.4025665 0.222688031551273 547.4026884 "Didodecyl 3,3'-thiodipropanoate sulfone product" Antioxidant NA [M+H]+ NA +VAR_2373 548.2738639 548.2737215 548.2740967 648.3666354 648.1193045 648.4773183 10 10 0 947521.2225 720643.4418 480228.3909 579025.5138 581849.8644 570544.9791 620046.0352 512103.4219 226690.7427 212176.3092 230890.5925 69981.48638 52632.41174 70346.25198 6100.734848 9251.895198 19042.93302 0 0 3327.062564 0 0 2854.977353 548.2738639 0 0 NA NA NA NA NA +VAR_2374 548.3337029 548.3336008 548.3344327 687.1003646 686.6617277 687.454179 10 10 0 1708132.996 395211.8531 188790.0268 450917.2982 495411.6072 571927.5615 591480.0496 570511.4869 188528.9 200900.257 213030.27 64911.7328 45814.95392 53720.56365 0 0 3004.352885 0 0 0 0 0 0 548.3337029 0 0 NA NA NA NA NA +VAR_2375 548.3586826 548.3585081 548.3588452 787.7691378 786.3281221 789.8264536 12 12 0 2235423.339 1425413.983 711568.3127 1351153.39 1152126.166 1211135.74 1320147.415 1439888.496 301760.589 212639.3275 324566.5877 81201.46128 91838.42624 66810.40288 16314.38999 14289.28174 3772.121233 3450.968549 0 0 0 0 0 548.3586826 0 0 NA NA NA NA NA +VAR_2376 548.3611401 548.3608903 548.3613426 687.1003646 686.6875873 687.6093835 12 12 0 1300606.452 829642.1906 477475.5234 779223.2458 746757.7724 633894.153 769378.1947 768043.3177 282186.9168 305288.1964 267001.6028 68649.02987 76689.20595 69594.09186 9820.871135 22433.78244 20881.86073 6623.921301 0 0 0 0 3019.704127 548.3611401 0 0 NA NA NA NA NA +VAR_2377 548.3701658 548.3700075 548.3704457 730.3492211 729.9110523 730.7535386 14 14 0 2782647.366 2233988.743 1369776.506 1900190.962 2277170.176 2198900.498 2270107.497 2027128.247 774122.1255 757910.9759 793997.552 296953.8611 266081.3062 261288.0868 59460.1475 81149.00694 66987.03007 6550.2222 0 0 4212.219586 0 0 548.3701658 0 0 NA NA NA NA NA +VAR_2378 548.6100192 548.609775 548.6103696 47.62862587 47.14467116 48.09798395 17 17 0 3902744.175 4415534.181 3455449.183 4076783.05 4179088.841 3987054.227 4227722.422 3753080.015 2779642.364 2962989.701 2664404.36 1610135.972 1584556.958 1690828.405 1017448.992 916749.0934 1065128.015 0 0 0 0 0 0 548.6100192 0 0 NA NA NA NA NA +VAR_2379 549.1108116 549.1103165 549.1110785 477.0261831 476.7521099 477.5161442 15 15 0 528173.1975 365316.3481 332211.2834 410677.8271 359354.9589 398370.0869 383648.5734 361887.4697 204090.3372 190100.9637 177699.6305 77303.08971 78208.13301 79003.02388 33318.53767 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1099571.525 1190198.023 895096.6385 1211588.21 932897.7715 461521.8973 412570.9022 573700.1814 136850.2231 127057.5882 125394.3347 29028.8528 30424.15007 47972.37177 6538.974731 0 4324.490298 6979.862375 0 0 588.3144901 0 0 NA NA NA NA NA +VAR_2481 590.243091 590.2429781 590.2433825 653.3401173 653.2085421 653.5518999 9 9 0 424219.969 334421.1677 259692.7888 295826.5536 324770.2966 318515.0106 303268.7647 316441.4512 141806.5891 145970.8815 131831.2385 49143.49336 47085.21521 46511.6972 0 0 2448.655142 2878.812868 2980.890296 0 0 0 0 590.243091 0 0 NA NA NA NA NA +VAR_2482 590.3207696 590.3206106 590.3212394 656.0679837 655.9311052 656.4511809 14 14 0 3903930.215 3182238.12 1838289.318 2226386.12 2423705.891 1966215.813 2353047.721 2150484.042 714838.6769 680262.1038 707814.8045 195043.1132 173797.2328 166537.537 34720.20405 27398.89211 37265.03547 0 0 0 2811.171352 3236.972548 0 590.3207696 0 0 NA NA NA NA NA +VAR_2483 590.4253347 590.4250629 590.4256001 716.5819589 716.2448462 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591.4284858 591.4290699 716.6507268 716.2448462 717.1192016 17 13 4 388209.6709 243559.2509 266410.096 221814.7174 203825.1862 218029.2034 263332.5743 191615.5519 161063.3244 146581.4535 135444.0643 125875.0603 129815.2547 147030.3098 116275.2363 82692.59963 131949.9491 132339.1106 108388.9156 70085.47674 100683.8552 85696.38623 117276.9137 591.4286909 0 0 NA NA NA NA NA +VAR_2487 592.3364144 592.3362197 592.3375779 673.8462389 673.4766111 674.058093 11 11 0 1673260.263 1179688.958 741482.5172 645821.8774 995085.9181 716075.1625 666472.8947 872622.0961 301386.9443 255987.7647 181182.9599 66978.5506 62104.53735 42848.93497 4011.031984 13368.0892 8390.918427 0 0 0 0 0 0 592.3364144 0 0 NA NA NA NA NA +VAR_2488 593.3323985 593.3298201 593.3326348 427.981358 427.5698898 428.1662315 12 12 0 236395.7583 291176.9257 207009.0731 215139.4367 219397.3269 228389.9121 196854.3289 208038.1858 97197.91068 95441.67201 96883.23968 49095.75932 39702.62965 37233.88316 23947.73061 21686.02442 13160.52816 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187146.8242 254131.6752 260664.6806 250531.9962 228864.1325 254443.264 100493.6556 120904.7263 145302.4674 54607.845 64380.94201 54268.31724 31660.4256 31721.36439 16091.31541 0 0 0 0 0 0 596.6232016 0 0 NA NA NA NA NA +VAR_2497 598.2639687 598.2637035 598.2643968 695.3753166 694.9004015 696.1946118 17 17 0 2558582.233 1906260.759 1311706.448 2183426.322 1914694.826 2120270.769 2127549.705 2339070.738 945121.1089 825246.4144 1038133.431 422951.9832 365483.3204 328439.9002 142036.6341 143150.8072 147555.5728 0 0 0 3966.17584 0 0 598.2639687 0 0 NA NA NA NA NA +VAR_2501 599.249097 599.2489253 599.2492781 443.9043763 442.2891458 444.6045227 10 10 0 412264.2265 329788.8512 26533.28122 230876.2119 235391.2484 220784.254 226410.0617 267528.2125 80464.63693 97322.14014 84583.63125 26876.37438 25267.26103 12708.2526 1663.257371 2524.364597 6099.821373 0 0 0 0 0 0 599.249097 0 0 NA NA NA NA NA +VAR_2503 600.2595041 600.2590993 600.2596744 695.4410035 694.4214165 698.3396801 11 11 0 656639.7597 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601.4703526 601.471548 737.1348865 736.709878 737.4795558 23 17 6 793827.0597 828419.8266 879178.1619 967363.0218 834219.8392 706122.1061 988665.1112 779124.0013 624614.2284 644526.7826 753345.9172 674231.4436 588107.1787 561762.5514 748479.7744 680076.5225 570748.0364 700837.1531 742298.8052 575009.5967 528493.9025 480957.8053 587947.9051 601.4705557 0 0 NA NA NA NA NA +VAR_2509 602.2681658 602.267955 602.2683947 399.8556968 399.4085267 400.4711517 13 13 0 357894.4365 374639.8915 82005.22391 260035.6734 273798.5666 251272.4659 239486.9063 241833.1402 114578.1807 116841.1943 124281.9011 66460.94384 49748.99565 49043.84305 13907.97275 16947.18408 17746.70586 0 0 0 0 0 0 602.2681658 0 0 NA NA NA NA NA +VAR_2510 603.2919988 603.2918611 603.2923564 636.3564985 635.0832298 636.7565095 14 14 0 1025606.938 808703.1339 554565.5035 722788.1097 701353.9849 696145.4473 689284.3226 718275.1515 327554.4558 286497.225 291818.6501 98969.47526 86455.61543 72515.75715 19594.57561 23648.01663 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838200.1305 908917.3537 780186.1711 412160.7023 368564.3609 475495.151 0 0 0 0 0 0 604.5714918 0 0 NA NA NA NA NA +VAR_2516 606.5685768 606.5683283 606.5687955 47.63473053 47.09213585 48.09798395 12 12 0 3638059.143 3119351.134 2818491.839 3164317.647 3569559.643 2921779.489 3257366.857 2926905.205 2049322.866 2347454.272 2216214.699 1183470.204 1207376.663 1012570.636 658729.981 628468.842 628699.2 0 0 0 2633.038987 0 0 606.5685768 0 0 NA NA NA NA NA +VAR_2519 608.3842703 608.3840911 608.3845319 350.4961749 350.1280753 350.9004822 23 17 6 887394.8259 1125325.678 911318.6755 1040765.837 1036488.571 1029121.622 998328.6007 971676.0926 739886.0765 733384.6352 717242.8575 599695.2948 564889.2207 585737.6336 491451.2056 524135.9209 520676.8112 503495.049 488531.6119 481038.2006 448545.8622 468544.5545 448965.0011 608.3842703 0 0 NA NA NA NA NA +VAR_2520 608.5656315 608.5654181 608.5659493 47.6303325 47.09213585 47.70300973 12 12 0 2769025.983 2642554.444 2657714.686 2476325.005 2807597.433 2596138.741 2860315.264 2528291.158 1755396.227 2131577.944 2059063.015 973317.6816 878942.0978 955534.7599 558800.6982 484375.1364 632613.9234 0 0 0 0 0 2269.541173 608.5656315 0 0 NA NA NA NA NA +VAR_2522 609.3875761 609.3872658 609.3877428 350.5117689 350.1796138 350.9004822 20 15 5 232615.9649 280634.7847 199449.0342 244632.5489 243836.1525 261072.1504 238444.2972 252107.5934 186391.3479 178828.8561 195446.5093 153466.9635 156752.3545 141452.9701 136008.7499 122173.0472 118797.391 138899.9173 123366.011 121218.4568 103595.0718 113819.3218 126637.3996 609.3875761 0 0 NA NA NA NA NA +VAR_2524 610.3081852 610.3079706 610.3084213 663.6430335 663.3085666 664.0054223 17 17 0 21570704.6 19376838.93 14242739.16 15701644.44 16854153.52 16044482.12 16940963.64 16744962.3 6692315.242 6642417.626 6541823.64 1839339.403 1778984.865 1852627.787 423774.5383 376841.8043 336142.8786 8702.829347 0 0 8278.091936 3556.486674 0 610.3081852 0 0 NA NA NA NA NA +VAR_2527 611.3114823 611.3113089 611.3120463 663.6551368 663.3854119 664.0428541 16 16 0 5936792.318 4692258.742 3784789.142 4256966.96 4413085.005 4505800.12 4422050.789 4399890.544 1789532.007 1829807.971 1705993.853 426410.2044 453602.0137 474889.7053 93018.11429 68936.84284 94784.67439 0 0 0 0 0 0 611.3114823 0 0 NA NA NA NA NA +VAR_2529 612.3144169 612.3138412 612.3146598 663.6338581 663.2337036 664.0054223 10 10 0 913712.5021 655798.3681 520914.7441 620026.9022 678116.382 534731.7484 683241.25 670039.2495 271300.5207 253150.3754 236057.734 63319.64265 61151.03855 27580.07633 7890.798582 3257.182587 4425.235812 2745.678232 0 0 0 0 0 612.3144169 0 0 NA NA NA NA NA +VAR_2530 612.3238127 612.3235821 612.3240209 711.2664772 710.9341298 711.8062006 17 17 0 18830431.26 14775865.01 10456729.43 14329627.76 14247993.9 13517718.19 15020033.31 13386709.99 4611855.601 4468835.715 4725680.971 1294847.618 1489818.138 1427505.983 362499.6577 356082.6401 298129.3561 0 0 0 4092.457066 4036.025139 0 612.3238127 0 0 NA NA NA NA NA 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83562.84154 117837.3871 113614.0887 45468.17091 55239.39625 44595.24125 26215.49652 22138.94678 19290.71004 1955.092999 0 1783.30442 0 0 1892.30349 990.4971556 0 0 NA NA NA NA NA +VAR_2818 991.6705315 991.6703147 991.6707488 695.0332593 694.5610664 695.4304354 11 11 0 25922489.33 16890368.11 5174136.429 13223662.18 13152819.92 12934836.33 11179107.81 12318832.65 973914.8486 879046.5838 975207.5282 72295.14426 37958.01191 76382.06004 7860.27851 3422.239818 5235.506347 0 0 6735.175126 0 0 3283.624974 991.6705315 0 0 NA NA NA NA NA +VAR_2819 992.6739044 992.6737157 992.6742844 694.9578343 694.5610664 695.4304354 9 9 0 13516965.74 8209005.944 2949280.965 6475667.712 6705229.116 7266322.785 6017800.782 6243860.509 615452.0282 486629.5363 463989.7474 13039.17656 0 44264.44146 0 0 7608.460962 2831.090962 0 0 0 3701.04961 0 992.6739044 0 0 NA NA NA NA NA +VAR_2820 993.4937177 993.4928892 993.4956013 364.7067738 364.3894771 365.0733957 13 13 0 510982.3298 228126.3103 203594.5907 297275.3375 292642.6785 233863.2954 295502.4059 305858.9464 135778.1454 152291.2286 114704.6454 47112.74102 61873.9474 64917.43989 30277.58797 36798.08245 20052.61343 7143.54338 2211.926334 1305.536726 0 3625.549116 0 993.4937177 0 0 NA NA NA NA NA +VAR_2821 993.7446424 993.7417483 993.7450234 364.6998031 364.0795891 365.4336248 12 12 0 715127.4179 251895.2657 279556.3542 421326.9865 349409.4406 314948.1883 348566.254 291787.2495 132542.5837 156510.1265 128416.469 58369.25556 75351.61333 86965.14959 25050.3229 42709.04831 33683.90168 3967.921557 1501.662892 3710.538461 1703.068072 0 1447.26367 993.7446424 0 0 NA NA NA NA NA +VAR_2822 993.9955766 993.9948607 993.9964713 364.579765 364.0795891 365.0718709 12 12 0 501296.8094 235345.1726 208009.99 308668.8536 286338.7456 252054.4846 305878.3389 304133.7233 128863.4143 148186.1042 141347.2596 41133.37429 67106.72975 42654.16116 25952.81506 22684.22875 32067.46108 1575.177908 0 0 1351.210438 2527.691316 0 993.9955766 0 0 NA NA NA NA NA +VAR_2823 994.245866 994.244484 994.2478241 364.6716838 364.1573136 365.5196418 11 11 0 403423.0029 127090.9455 160809.5545 151054.2696 139711.733 217084.1407 223564.4965 192431.8732 65045.56652 85016.34851 88494.29457 31432.84626 41788.89859 44437.69352 25858.48936 17034.69622 19315.70552 3157.8665 1491.734889 1198.440289 0 4254.651047 0 994.245866 0 0 NA NA NA NA NA
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/outFull_test03.tabular Tue Jan 21 15:49:00 2020 -0500 @@ -0,0 +1,865 @@ +name namecustom mz mzmin mzmax rt rtmin rtmax npeaks sample blanc NbPool X.Pool0 X.PoolNon0 Mean_blanc Mean_Other fold_Other_VS_blanc norm.b1 norm.b2 norm.b3 norm.b4 CV.samp CV.pool CV.ind sample_mean sample_sd sample_CV pool_mean pool_sd pool_CV poolCV_over_sampleCV _MESURED_MONOISOTOPIC_MASS_ _PPM_ERROR_ _COMPUTED_MONOISOTOPIC_MASS_ _ANNOTATION_NAME_ _ANNOTATION_TYPE_ _ANNOTATION_IN_NEG_MODE_ _ANNOTATION_IN_POS_MODE_ _ANNOTATION_FORMULA_ +M45T38 M44.9981T0.63 44.9981010714674 44.9976804761414 44.9984569216727 0.634833333333333 0.308666666666667 0.668483333333333 494 450 4 0 0 100 372.125 106302.726872247 285.664029216652 0 0 0 0 0.387595943667356 0.0582029852286417 1 106302.726872247 41202.5057364617 0.387595943667356 106302.726872247 6187.1360419097 0.0582029852286417 0.150164072095122 44.9981010714674 2.27787390043874 44.9982036 "Formic acid" unknown [M-H]- NA NA +M45T427 M44.9981T7.12 44.9981024029652 44.9978232239459 44.9985756743207 7.11828333333333 6.87948333333333 7.25576666666667 433 421 1 0 0 100 39.5 5330.86343612335 134.958568003123 1 1 1 1 0.486770821402075 0.0755019920383209 1 5067.71589705261 2466.81622984065 0.486770821402075 5307.8799418585 400.755509110564 0.0755019920383209 0.15510788387202 44.9981024029652 2.24898372588555 44.9982036 "Formic acid" unknown [M-H]- NA NA +M45T909 M44.9981T15.14 44.998112256197 44.9974528882205 44.9984883944837 15.1422833333333 14.6795666666667 15.45055 449 425 0 0 0 100 0 5702.70484581498 Inf 1 1 1 1 0.53981872056282 0.0676576374883456 1 5685.11872119033 3068.9335143207 0.53981872056282 5691.48339870913 385.072320560799 0.0676576374883456 0.125333996230818 44.998112256197 2.02897400406895 44.9982036 "Formic acid" unknown [M-H]- NA NA +M57T59 M57.0345T0.98 57.034452592233 57.0341895154699 57.0349020897492 0.97715 0.891466666666667 1.0799 356 353 0 2 4 96 0 11698.3942731278 Inf 1 0 0 0 0.870673331712721 0.280007916504815 1 12816.0067554922 11158.5553010572 0.870673331712721 11623.434773665 3254.65375360354 0.280007916504815 0.321599279897554 57.034452592233 0 0 NA NA NA NA NA +M59T39 M59.0137T0.65 59.0137157156687 59.0135105287772 59.0139254556355 0.651733333333333 0.582795008635214 0.702561675301881 405 404 0 0 0 100 0 104954.370044053 Inf 1 1 1 1 0.682371665277953 0.0561292163222426 1 113379.85923403 77367.2033545047 0.682371665277953 104631.322662158 5872.87414378662 0.0561292163222426 0.0822560771180019 59.0137157156687 2.33674491307088 59.0138536 "Acetic Acid" Solvent [M-H]- NA NA +M59T47 M59.0137T0.79 59.0137129234658 59.0134415820214 59.0139307039268 0.787416666666667 0.737789375508069 0.805966666666667 404 404 0 1 2 98 0 86687.6563876652 Inf 1 1 0 0 0.699295472836914 0.203036202545209 1 94711.9005025219 66231.6032451938 0.699295472836914 86638.2036142797 17590.691857182 0.203036202545209 0.290343939624732 59.0137129234658 2.38419162309737 59.0138536 "Acetic Acid" Solvent [M-H]- NA NA +M62T62 M61.9882T1.03 61.9882231262141 61.9879375365369 61.9886153953783 1.02705 0.771633333333333 1.24938333333333 572 391 0 0 0 100 0 5964.59471365639 Inf 1 1 1 0 0.772869775235845 0.114595417144577 1 5731.41979586296 4429.64112941088 0.772869775235845 5952.9251522387 682.17794105124 0.114595417144577 0.148272607904233 61.9882231262141 0 0 NA NA NA NA NA +M71T38 M71.0137T0.64 71.0137007829942 71.0134767633343 71.0139365242841 0.635183333333333 0.565695008635214 0.702561675301881 389 388 0 0 0 100 0 144096.834801762 Inf 1 0 1 1 0.73936154758788 0.0415654336080057 1 135114.575760127 99898.5218356878 0.73936154758788 144256.931636383 5996.1019144267 0.0415654336080057 0.056218008285135 71.0137007829942 0 0 NA NA NA NA NA +M71T47 M71.0137T0.79 71.0136946160437 71.0134130011465 71.0138774244458 0.787325 0.737789375508069 0.8048 402 402 0 0 0 100 0 123655.279735683 Inf 1 1 1 1 0.614164506961179 0.104164502024361 1 135047.510129742 82941.3874751677 0.614164506961179 123151.266583372 12827.9903573262 0.104164502024361 0.16960358477854 71.0136946160437 0 0 NA NA NA NA NA +M73T39_1 M72.993T0.65_1 72.9929608377945 72.9927151517205 72.9931748552354 0.65205 0.600992266564898 0.686216666666667 384 384 0 0 0 100 0 50145.6762114537 Inf 1 1 1 1 0.726276789629905 0.0644944572675302 1 57268.1956793923 41592.5613059263 0.726276789629905 49945.0299773723 3221.17760160115 0.0644944572675302 0.0888014847622972 72.9929608377945 0 0 NA NA NA NA NA +M73T39_2 M73.0294T0.65_2 73.0293713662007 73.0289910961247 73.0296523320653 0.65195 0.582795008635214 0.686283333333333 337 337 0 2 4 96 0 7325.29074889868 Inf 1 0 1 0 0.847355093928899 0.232732611169122 1 7300.78549189153 6186.35777623649 0.847355093928899 7323.38940024584 1704.39153772749 0.232732611169122 0.274657711786472 73.0293713662007 0 0 NA NA NA NA NA +M74T38 M74.0246T0.63 74.0246025925501 74.0242920142509 74.0248185799775 0.633733333333333 0.548578341968547 0.668833333333333 285 284 0 3 6 94 0 6891.77753303965 Inf 0 0 0 0 1.57395772623963 0.298649782864237 1 6891.77753303965 10847.3664956525 1.57395772623963 6891.77753303965 2058.22786379092 0.298649782864237 0.189744475271102 74.0246025925501 0 0 NA NA NA NA NA +M75T40 M75.0086T0.67 75.0086106690331 75.0083544778621 75.008825042016 0.667366666666667 0.582795008635214 0.805983333333333 444 441 0 0 0 100 0 576383.577092511 Inf 0 1 0 0 0.730355780018836 0.0740754805598535 1 603608.187257069 440848.728429893 0.730355780018836 576072.10325935 42672.8178860619 0.0740754805598535 0.101423830120086 75.0086106690331 0 0 NA NA NA NA NA +M79T51 M78.9187T0.86 78.9187053591132 78.9183587905889 78.9189906456692 0.857283333333333 0.703283333333333 0.942933333333333 441 408 0 0 0 100 0 3257.0704845815 Inf 1 0 1 0 0.702762773040126 0.0782779674946176 1 3331.91859964959 2341.54835463372 0.702762773040126 3246.8984923715 254.160614644179 0.0782779674946176 0.111386047322897 78.9187053591132 0 0 NA NA NA NA NA +M79T44 M78.9589T0.74 78.9589162539509 78.958658059076 78.9592059649114 0.736333333333333 0.532558933231565 0.874333333333333 511 453 0 0 0 100 0 873586.887665198 Inf 0 0 0 0 0.415729927628134 0.0886754236366915 1 873586.887665198 363176.21358594 0.415729927628134 873586.887665198 77465.6873471703 0.0886754236366915 0.213300553420851 78.9589162539509 1.77687342552627 78.9590566 "Phosphoric acid" unknown [M-H3O]- NA NA +M80T817 M79.9573T13.62 79.9572959941509 79.9565981559525 79.9575533991381 13.6200333333333 13.17385 13.7905166666667 475 449 0 0 0 100 0 14622.1101321586 Inf 1 1 0 0 0.685650554652289 0.054266799917554 1 15095.4756991319 10350.22128585 0.685650554652289 14627.5464051183 793.790134051292 0.054266799917554 0.0791464391727562 79.9572959941509 0.870464654095999 79.9573656 "Sulphuric acid" unknown [M-H2O]- NA NA +M80T78 M79.9572T1.3 79.9572310694573 79.9569850046981 79.9574617009428 1.30048333333333 1.11356666666667 1.47308333333333 547 450 0 0 0 100 0 31620.9140969163 Inf 1 0 0 0 0.425702882921209 0.079479518961422 1 31081.9971266684 13231.6957837715 0.425702882921209 31612.6716158092 2512.55993310992 0.079479518961422 0.186701857445801 79.9572310694573 1.68214929658035 79.9573656 "Sulphuric acid" unknown [M-H2O]- NA NA +M80T908 M79.9573T15.14 79.9572880455522 79.9564866802331 79.9575985885683 15.1415416666667 14.9874833333333 15.34665 422 414 0 0 0 100 0 34555.3898678414 Inf 1 0 1 0 0.794718073643283 0.0313134038483537 1 34111.6137676144 27109.1159822622 0.794718073643283 34517.571674313 1080.86266170226 0.0313134038483537 0.0394019022428941 79.9572880455522 0.970518159092524 79.9573656 "Sulphuric acid" unknown [M-H2O]- NA NA +M81T51 M80.9167T0.86 80.9166655796872 80.9162012419823 80.9169779985661 0.857333333333333 0.703283333333333 1.12978333333333 455 418 0 0 0 100 0 3522.29074889868 Inf 0 0 0 0 0.808490445727329 0.0665747407877885 1 3522.29074889868 2847.73841755834 0.808490445727329 3522.29074889868 234.495593587155 0.0665747407877885 0.0823444991089498 80.9166655796872 0 0 NA NA NA NA NA +M81T818 M80.9651T13.64 80.9651104476057 80.964302355373 80.9655283333292 13.637225 13.2948166666667 13.7583333333333 572 448 0 0 0 100 0 10738.9603524229 Inf 1 1 0 0 0.691993662062837 0.0534216462952799 1 10987.5570262524 7603.31982372063 0.691993662062837 10716.3341308416 572.484211519858 0.0534216462952799 0.0771996178924959 80.9651104476057 0 0 NA NA NA NA NA +M81T909 M80.9651T15.14 80.9651013882625 80.9642228343245 80.9654565421367 15.1421166666667 14.8836333333333 15.6884333333333 483 436 0 0 0 100 0 12698.6960352423 Inf 0 0 0 0 0.904559214532039 0.0593796110208921 1 12698.6960352423 11486.7225112199 0.904559214532039 12698.6960352423 754.043631045233 0.0593796110208921 0.0656448025369034 80.9651013882625 0 0 NA NA NA NA NA +M82T909 M81.9531T15.14 81.9530797119079 81.9522463835891 81.9540387642946 15.1419916666667 14.71515 15.5690833333333 428 372 0 0 0 100 0 2122.97797356828 Inf 0 0 0 0 1.08481611318165 0.10721371332011 1 2122.97797356828 2303.04071365659 1.08481611318165 2122.97797356828 227.612351843057 0.10721371332011 0.0988312323326978 81.9530797119079 0 0 NA NA NA NA NA +M83T41 M83.0137T0.69 83.0136891059481 83.0130840738221 83.0141567827827 0.686241666666667 0.582795008635214 1.06151666666667 778 416 0 0 0 100 0 14193.2841409692 Inf 1 1 1 1 0.627030104383415 0.0597883612264928 1 14133.6968439085 8862.25340735951 0.627030104383415 14218.5338654831 850.102838860626 0.0597883612264928 0.095351659846197 83.0136891059481 0 0 NA NA NA NA NA +M85T158 M85.0294T2.64 85.0294297586598 85.0291655410771 85.0296897804081 2.63651666666667 2.48255 2.73966666666667 510 446 0 0 0 100 0 8624.92290748899 Inf 0 0 0 0 0.741051862904306 0.0802350137925865 1 8624.92290748899 6391.51518800074 0.741051862904306 8624.92290748899 692.020808442374 0.0802350137925865 0.108271792851491 85.0294297586598 0 0 NA NA NA NA NA +M85T59 M85.0294T0.98 85.0293725062826 85.029049217791 85.0295724508788 0.9773 0.924978341968547 1.1639 444 440 0 0 0 100 0 74927.8105726872 Inf 0 0 0 0 0.693641533040382 0.0519638050590214 1 74927.8105726872 51973.0413929981 0.693641533040382 74927.8105726872 3893.5341420984 0.0519638050590214 0.0749144948562303 85.0293725062826 0 0 NA NA NA NA NA +M87T46 M87.0086T0.77 87.0086460018205 87.008339703507 87.0088291961401 0.7717 0.720672708841402 0.78915 436 436 0 0 0 100 0 198387.200440529 Inf 1 1 1 1 0.467880117606814 0.0796769057477157 1 221995.035832009 103867.063473209 0.467880117606814 197707.286318822 15752.7048176614 0.0796769057477157 0.170293420791761 87.0086460018205 0 0 NA NA NA NA NA +M87T59 M87.0087T0.98 87.0086526449711 87.0083649697285 87.0088213312854 0.9774 0.924978341968547 1.01155 439 439 0 1 2 98 0 142444.574889868 Inf 0 1 0 0 0.663099544702005 0.150122229785855 1 149198.737090771 98933.6146350042 0.663099544702005 142411.303094532 21379.1023672603 0.150122229785855 0.226394710998209 87.0086526449711 0 0 NA NA NA NA NA +M89T38 M89.0243T0.63 89.0243383657739 89.0237276870714 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3004.91611892779 534.047437028556 0.177724573962189 0.268092581846557 119.053562227568 0 0 NA NA NA NA NA +M120T37 M120.0124T0.62 120.012417526969 120.011656451225 120.012722016513 0.617483333333333 0.514361675301881 0.787166666666667 661 444 0 0 0 100 0 9496.00440528634 Inf 0 0 0 0 0.706776605837893 0.125731457257233 1 9496.00440528634 6711.55376258996 0.706776605837893 9496.00440528634 1193.94647199775 0.125731457257233 0.177894197712128 120.012417526969 0 0 NA NA NA NA NA +M120T717 M120.0455T11.94 120.04549546685 120.044408479684 120.04652466345 11.9444166666667 11.7708666666667 12.1128333333333 417 413 0 0 0 100 0 5016.06607929515 Inf 1 0 1 0 0.844827437147722 0.0981049039693315 1 5432.54308470285 4589.56145144409 0.844827437147722 5013.12790300224 491.812431510011 0.0981049039693315 0.116124192533981 120.04549546685 0 0 NA NA NA NA NA +M120T818 M120.0455T13.64 120.045481458732 120.044502198479 120.046351526832 13.6365166666667 13.3290333333333 14.0134666666667 489 415 0 3 6 94 0 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105229.159802364 0.978357042789451 108562.297649383 8614.66094246775 0.0793522348825922 0.081107644154476 123.045137198474 0 0 NA NA NA NA NA +M123T843 M123.0452T14.05 123.045156528352 123.044342496068 123.045636479382 14.0477 13.9116833333333 14.2856666666667 138 137 0 2 4 96 0 3315.47797356828 Inf 0 0 0 0 3.11420340001874 0.243052326198802 1 3315.47797356828 10325.0727779736 3.11420340001874 3315.47797356828 805.83463393666 0.243052326198802 0.078046387784863 123.045156528352 0 0 NA NA NA NA NA +M123T712 M123.0815T11.87 123.081522490733 123.080512271052 123.08204903417 11.8747 11.8057616753019 12.0277333333333 408 406 0 1 2 98 0 12332.5374449339 Inf 0 0 0 0 1.00363155799271 0.174129674190638 1 12332.5374449339 12377.3237698625 1.00363155799271 12332.5374449339 2147.46072723018 0.174129674190638 0.173499600330326 123.081522490733 0 0 NA NA NA NA NA +M124T37 M124.0073T0.62 124.007348295334 124.007160170982 124.007575666419 0.616166666666667 0.531478341968547 0.754716666666667 444 441 0 0 0 100 0 346900.253303965 Inf 1 1 0 1 0.682030577887028 0.0568759147313846 1 336503.838328913 229505.907316671 0.682030577887028 346360.897692229 19699.592883429 0.0568759147313846 0.0833920304681787 124.007348295334 0 0 NA NA NA NA NA +M124T81 M124.0073T1.35 124.007334906609 124.007047750087 124.007720399749 1.35328333333333 1.2681727088414 1.45588333333333 447 447 0 0 0 100 0 18510.640969163 Inf 0 1 1 0 0.621179610077857 0.0443958019840558 1 19857.5892785688 12335.1295651476 0.621179610077857 18517.7351385277 822.109702403267 0.0443958019840558 0.071470153340177 124.007334906609 0 0 NA NA NA NA NA +M124T890 M124.0485T14.83 124.048522138058 124.047428584694 124.048918958483 14.8345527777778 14.5605666666667 15.0736166666667 451 415 0 0 0 100 0 8447.09251101322 Inf 0 0 0 1 0.98695763706767 0.0939026439557009 1 8408.78293835531 8299.1125394541 0.98695763706767 8449.20149276723 793.402359485298 0.0939026439557009 0.0951435405421181 124.048522138058 0 0 NA NA NA NA NA +M125T817 M124.955T13.62 124.955027587826 124.953942802505 124.955632458326 13.6180666666667 13.3463166666667 13.7296166666667 455 439 0 0 0 100 0 3073.58370044053 Inf 1 0 1 0 0.354531783168149 0.0875638998102475 1 2891.53580732523 1025.14134586557 0.354531783168149 3073.78899059312 269.152951210137 0.0875638998102475 0.246984625828926 124.955027587826 0 0 NA NA NA NA NA +M125T51 M124.9913T0.86 124.991343264662 124.987599694798 124.99157772456 0.855766666666667 0.652243269604384 0.99415 678 451 0 0 0 100 0 147094.588105727 Inf 1 1 0 1 0.501026959287785 0.031178185748836 1 155242.457373894 77780.6563704054 0.501026959287785 147026.661588798 4584.0245650468 0.031178185748836 0.0622285591041969 124.991343264662 0 0 NA NA NA NA NA +M125T89 M125.0244T1.49 125.024391455159 125.023845848223 125.024983446214 1.48851666666667 1.30043333333333 1.54053333333333 429 414 0 0 0 100 0 2754.18281938326 Inf 1 1 0 0 0.739818776266266 0.0916651833601651 1 2960.04488377443 2189.89678360722 0.739818776266266 2754.20202578419 252.464433704446 0.0916651833601651 0.12390221267806 125.024391455159 0 0 NA NA NA NA NA +M125T109 M125.0244T1.82 125.024404286937 125.024000228469 125.024916875584 1.815075 1.65961666666667 1.96928333333333 356 354 0 1 2 98 0 5721.89207048458 Inf 0 0 0 0 1.09286922738188 0.211163608646908 1 5721.89207048458 6253.27976623298 1.09286922738188 5721.89207048458 1208.25537789165 0.211163608646908 0.193219466113782 125.024404286937 0 0 NA NA NA NA NA +M125T612 M125.0244T10.2 125.024427223031 125.023282760022 125.024751864823 10.1963583333333 9.92363333333333 10.3352 426 414 0 0 0 100 0 14099.6894273128 Inf 0 0 0 0 1.00478467626773 0.0861143894216197 1 14099.6894273128 14167.1518766981 1.00478467626773 14099.6894273128 1214.18614606751 0.0861143894216197 0.0857043219861702 125.024427223031 0 0 NA NA NA NA NA +M125T508 M125.0357T8.47 125.035658306673 125.034928275601 125.036887796162 8.47025 8.36875 8.75996666666667 442 398 0 3 6 94 0 1684.40308370044 Inf 1 1 1 1 0.537842160173968 0.299416865143054 1 1626.35691335494 874.72331549269 0.537842160173968 1677.33521028721 502.222450458264 0.299416865143054 0.556700250211338 125.035658306673 0 0 NA NA NA NA NA +M125T156 M125.0356T2.6 125.035638687574 125.035051505853 125.036331091761 2.60218333333333 2.51710604217474 2.82283333333333 327 326 0 3 6 94 0 1539.44052863436 Inf 1 1 0 1 0.914007569548038 0.288932534125442 1 1768.20865385145 1616.15609416057 0.914007569548038 1524.05423350639 440.348851831609 0.288932534125442 0.316116128303308 125.035638687574 0 0 NA NA NA NA NA +M125T785 M125.0972T13.09 125.097165060709 125.096157913249 125.097708815645 13.0883166666667 13.0202950086352 13.2754833333333 471 453 10 0 0 100 1298.5625 55848.4581497797 43.007909245631 0 0 0 0 0.589535999908679 0.0687207636913918 1 55848.4581497797 32924.6766186884 0.589535999908679 55848.4581497797 3837.94869503959 0.0687207636913918 0.116567544139861 125.097165060709 0 0 NA NA NA NA NA +M126T51 M125.9942T0.86 125.994159276515 125.992872343 125.995654872737 0.85735 0.703283333333333 1.11356666666667 518 411 0 0 0 100 0 4024.97136563877 Inf 1 1 1 1 0.601609025333883 0.0626602026761277 1 4231.48423765707 2545.69910793256 0.601609025333883 4024.21329439407 252.1580206387 0.0626602026761277 0.104154359455216 125.994159276515 0 0 NA NA NA NA NA +M126T50 M126.0196T0.84 126.019639568209 126.017387018667 126.020168174607 0.838916666666667 0.686516666666667 1.01021666666667 455 449 0 0 0 100 0 14206.1740088106 Inf 1 1 1 1 0.414622989782006 0.0527553681888734 1 13874.0532202279 5752.50142656555 0.414622989782006 14166.5144811416 747.359687405633 0.0527553681888734 0.127236958608133 126.019639568209 0 0 NA NA NA NA NA +M127T70 M126.9049T1.16 126.904905319881 126.904556344875 126.905293082861 1.16411666666667 1.07846666666667 1.3534 423 420 0 0 0 100 0 4332.82599118943 Inf 0 0 0 0 0.714242183125826 0.121905011843853 1 4332.82599118943 3094.68709505146 0.714242183125826 4332.82599118943 528.193203773302 0.121905011843853 0.170677418281773 126.904905319881 0.947953900574352 126.9050256 "Iodine anion (Iodide)" unknown [M]- NA NA +M127T52 M126.9872T0.87 126.987197831375 126.986666125129 126.988479093235 0.87245 0.70155 1.11256666666667 583 445 0 0 0 100 0 6992.06167400881 Inf 1 1 0 1 0.504829411253171 0.0567739311109594 1 7308.45308005039 3689.52206557326 0.504829411253171 6978.54872094869 396.199644337615 0.0567739311109594 0.112461615439611 126.987197831375 0 0 NA NA NA NA NA +M127T424 M127.0401T7.07 127.040071736318 127.039489436963 127.041124030502 7.06564166666667 6.86226666666667 7.35843333333333 472 429 0 1 2 98 0 4901.89427312775 Inf 0 1 0 0 0.677666659794305 0.244792243310036 1 5054.55159429227 3425.30109566202 0.677666659794305 4899.76808476983 1199.42522116972 0.244792243310036 0.361228104956999 127.040071736318 0 0 NA NA NA NA NA +M127T762 M127.0513T12.7 127.051317791524 127.050389095002 127.051882374202 12.69585 12.6269283419685 12.8141666666667 411 410 0 0 0 100 0 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127.076449077667 127.075494676885 127.076818560857 10.6770666666667 10.6428 10.7116666666667 325 325 0 3 6 94 0 9148.54845814978 Inf 0 0 0 0 1.14780455784345 0.279802736838388 1 9148.54845814978 10500.745617916 1.14780455784345 9148.54845814978 2559.78889668892 0.279802736838388 0.243772108175013 127.076449077667 0 0 NA NA NA NA NA +M128T55 M128.0353T0.91 128.035277421865 128.034822509972 128.035502539894 0.908633333333333 0.82205 1.06156666666667 483 450 0 0 0 100 0 143763.444933921 Inf 0 0 0 0 0.38557705430256 0.0432639305067388 1 143763.444933921 55431.8856140095 0.38557705430256 143763.444933921 6219.77169103051 0.0432639305067388 0.112205666867276 128.035277421865 0 0 NA NA NA NA NA +M128T508_1 M128.0353T8.47_1 128.035308131152 128.034464636277 128.035753883053 8.46953333333333 8.3509227088414 8.5397 451 447 0 0 0 100 0 7144.06828193833 Inf 1 0 1 1 0.388489027098088 0.0562861234250077 1 7320.2583165819 2843.84003151559 0.388489027098088 7148.80281913495 402.378397818872 0.0562861234250077 0.144884718740837 128.035308131152 0 0 NA NA NA NA NA +M128T646 M128.0353T10.76 128.035330393277 128.034313878091 128.035868075402 10.76255 10.6948060421747 10.9321833333333 419 414 0 0 0 100 0 3397.36123348018 Inf 0 0 0 1 0.797296320079567 0.144223867555427 1 3592.65665358701 2864.4119292143 0.797296320079567 3392.87205134397 489.333129365543 0.144223867555427 0.18089117423875 128.035330393277 0 0 NA NA NA NA NA +M129T34 M128.9595T0.57 128.959546555085 128.959270968825 128.959947680632 0.5663 0.463028341968547 0.72025 701 426 0 0 0 100 0 42415.3744493392 Inf 0 0 0 0 0.735047030627756 0.0537160289920011 1 42415.3744493392 31177.2950419512 0.735047030627756 42415.3744493392 2278.38548362729 0.0537160289920011 0.0730783565592064 128.959546555085 0 0 NA NA NA NA NA +M129T158 M129.0193T2.64 129.019327009092 129.019046845022 129.019674888139 2.63505 2.48255 2.73966666666667 486 449 0 0 0 100 0 65874.4427312775 Inf 0 1 1 0 0.549108184405434 0.0923504400229318 1 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0.260058900537612 0.239490387029543 620.11139614437 0 0 NA NA NA NA NA +M632T48 M632.2043T0.81 632.204277707095 632.201522120288 632.20679538411 0.805841666666667 0.617716666666667 0.891789375508069 426 419 0 0 0 100 0 4752.77092511013 Inf 0 0 0 0 0.824210316126959 0.084483210089128 1 4752.77092511013 3917.28282666404 0.824210316126959 4752.77092511013 401.529344571579 0.084483210089128 0.102502005175235 632.204277707095 0 0 NA NA NA NA NA +M673T58 M673.2308T0.96 673.230782174437 673.22806226468 673.234389373999 0.9599 0.754975599898232 1.04541666666667 539 431 0 0 0 100 0 3614.26872246696 Inf 0 1 0 0 0.634168416277549 0.0933177917127732 1 3506.07207336133 2223.4401741185 0.634168416277549 3615.11878313412 337.354901621444 0.0933177917127732 0.147149856911089 673.230782174437 0 0 NA NA NA NA NA
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/outTab_test01.tabular Tue Jan 21 15:49:00 2020 -0500 @@ -0,0 +1,106 @@ +_MESURED_MONOISOTOPIC_MASS_ _PPM_ERROR_ _COMPUTED_MONOISOTOPIC_MASS_ _ANNOTATION_NAME_ _ANNOTATION_TYPE_ _ANNOTATION_IN_NEG_MODE_ _ANNOTATION_IN_POS_MODE_ _ANNOTATION_FORMULA_ +163.0600211 0 0 NA NA NA NA NA +203.0525999 0 0 NA NA NA NA NA +441.0747851 0 0 NA NA NA NA NA +442.0782549 0 0 NA NA NA NA NA +55.01752528 0 0 NA NA NA NA NA +261.1445305 0 0 NA NA NA NA NA +499.0334405 0 0 NA NA NA NA NA +261.0112717 0 0 NA NA NA NA NA +223.0924754 0 0 NA NA NA NA NA +130.0862383 0 0 NA NA NA NA NA +351.1263073 0 0 NA NA NA NA NA +295.1289569 0 0 NA NA NA NA NA +247.1288408 0 0 NA NA NA NA NA +501.0308336 0 0 NA NA NA NA NA +286.1320163 0 0 NA NA NA NA NA +520.3397216 0 0 NA NA NA NA NA +118.0862558 0 0 NA NA NA NA NA +187.0576896 0 0 NA NA NA NA NA +132.1018003 0 0 NA NA NA NA NA +558.2953679 0 0 NA NA NA NA NA +263.0085388 0 0 NA NA NA NA NA +540.3165587 0 0 NA NA NA NA NA +232.1543851 0 0 NA NA NA NA NA +546.7961664 0 0 NA NA NA NA NA +357.2788908 0 0 NA NA NA NA NA +508.3776335 0 0 NA NA NA NA NA +302.6499465 0 0 NA NA NA NA NA +663.2685122 0 0 NA NA NA NA NA +682.2420345 0 0 NA NA NA NA NA +467.8124249 0 0 NA NA NA NA NA +646.7104123 0 0 NA NA NA NA NA +657.6994811 0 0 NA NA NA NA NA +76.03912315 0 0 NA NA NA NA NA +690.2267099 0 0 NA NA NA NA NA +665.1818291 0 0 NA NA NA NA NA +638.7257377 0 0 NA NA NA NA NA +120.0654827 0 0 NA NA NA NA NA +282.651664 0 0 NA NA NA NA NA +541.3294815 0 0 NA NA NA NA NA +619.7522549 0 0 NA NA NA NA NA +277.1222795 0 0 NA NA NA NA NA +480.3448707 0 0 NA NA NA NA NA +118.0862318 0 0 NA NA NA NA NA +132.101802 0 0 NA NA NA NA NA +482.3604772 0 0 NA NA NA NA NA +281.6627059 0 0 NA NA NA NA NA +205.0573067 0 0 NA NA NA NA NA +276.9851713 0 0 NA NA NA NA NA +520.3397934 0 0 NA NA NA NA NA +323.0025784 0 0 NA NA NA NA NA +337.1120525 0 0 NA NA NA NA NA +438.8017061 0 0 NA NA NA NA NA +486.1910499 0 0 NA NA NA NA NA +558.9893584 0 0 NA NA NA NA NA +548.8119189 0 0 NA NA NA NA NA +506.3606561 0 0 NA NA NA NA NA +565.225847 0 0 NA NA NA NA NA +72.080525 0 0 NA NA NA NA NA +321.6673244 0 0 NA NA NA NA NA +505.1644212 0 0 NA NA NA NA NA +210.0437419 0 0 NA NA NA NA NA +390.1358901 0 0 NA NA NA NA NA +137.5971647 0 0 NA NA NA NA NA +225.9869922 0 0 NA NA NA NA NA +310.1615467 0 0 NA NA NA NA NA +570.3553711 0 0 NA NA NA NA NA +152.0366063 0 0 NA NA NA NA NA +542.3327789 0 0 NA NA NA NA NA +116.0705554 0 0 NA NA NA NA NA +105.0038616 0 0 NA NA NA NA NA +128.0194748 0 0 NA NA NA NA NA +110.0085433 0 0 NA NA NA NA NA +522.3554426 0 0 NA NA NA NA NA +524.371144 0 0 NA NA NA NA NA +556.9920524 0 0 NA NA NA NA NA +310.2014857 0 0 NA NA NA NA NA +170.066114 0 0 NA NA NA NA NA +290.6682628 0 0 NA NA NA NA NA +313.1603103 0 0 NA NA NA NA NA +62.5241145 0 0 NA NA NA NA NA +267.0427295 0 0 NA NA NA NA NA +389.8019187 0 0 NA NA NA NA NA +553.8317957 0 0 NA NA NA NA NA +568.3396938 0 0 NA NA NA NA NA +551.8313241 0 0 NA NA NA NA NA +62.02349536 0 0 NA NA NA NA NA +268.1544071 0 0 NA NA NA NA NA +82.01370683 0 0 NA NA NA NA NA +66.01854141 0 0 NA NA NA NA NA +291.140918 0 0 NA NA NA NA NA +429.1696046 0 0 NA NA NA NA NA +290.1431152 0 0 NA NA NA NA NA +290.6396364 0 0 NA NA NA NA NA +228.9558107 0 0 NA NA NA NA NA +550.8281876 0 0 NA NA NA NA NA +311.6638456 0 0 NA NA NA NA NA +102.5529262 0 0 NA NA NA NA NA +330.2462958 0 0 NA NA NA NA NA +55.05392711 0 0 NA NA NA NA NA +224.9902413 0 0 NA NA NA NA NA +504.3085371 0 0 NA NA NA NA NA +73.53153592 0 0 NA NA NA NA NA +552.3316931 0 0 NA NA NA NA NA +311.1625016 0 0 NA NA NA NA NA +320.1680163 0 0 NA NA NA NA NA
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/outTab_test02.tabular Tue Jan 21 15:49:00 2020 -0500 @@ -0,0 +1,1668 @@ +_MESURED_MONOISOTOPIC_MASS_ _PPM_ERROR_ _COMPUTED_MONOISOTOPIC_MASS_ _ANNOTATION_NAME_ _ANNOTATION_TYPE_ _ANNOTATION_IN_NEG_MODE_ _ANNOTATION_IN_POS_MODE_ _ANNOTATION_FORMULA_ +85.02824868 0 0 NA NA NA NA NA +86.06000081 0 0 NA NA NA NA NA +86.09638359 0 0 NA NA NA NA NA +87.09970682 0 0 NA NA NA NA NA +90.97651768 0 0 NA NA NA NA NA +91.05411975 0 0 NA NA NA NA NA +91.0541234 0 0 NA NA NA NA NA +91.05414565 0 0 NA NA NA NA NA +92.05750084 0 0 NA NA NA NA NA +93.04464898 0 0 NA NA NA NA NA +93.0698056 0 0 NA NA NA NA NA +95.04905378 0 0 NA NA NA NA NA +95.04905446 0 0 NA NA NA NA NA +96.92165507 0 0 NA NA NA NA NA +98.91909786 0 0 NA NA NA NA NA +98.98406631 0 0 NA NA NA NA NA +100.0755839 1.06419563943209 100.0756904 "N-Methyl 2-pyrrolidone" Solvent NA [M+H]+ NA +101.0789407 0 0 NA NA NA NA NA +102.0462629 0 0 NA NA NA NA NA +102.0912233 0 0 NA NA NA NA NA +103.0388564 0 0 NA NA NA NA NA +103.0540952 0 0 NA NA NA NA NA +103.0541025 0 0 NA NA NA NA NA +104.052706 0 0 NA NA NA NA NA +104.0574442 0 0 NA NA NA NA NA +104.1068202 0 0 NA NA NA NA NA +104.1068243 0 0 NA NA NA NA NA +104.10684 0 0 NA NA NA NA NA +104.1068605 0 0 NA NA NA NA NA +105.0333566 0 0 NA NA NA NA NA +105.1102071 0 0 NA NA NA NA NA +107.0489852 0 0 NA NA NA NA NA +107.049005 0 0 NA NA NA NA NA +108.0442399 0 0 NA NA NA NA NA +109.0519807 0 0 NA NA NA NA NA +109.0646323 0 0 NA NA NA NA NA +110.0085487 0 0 NA NA NA NA NA +110.0598654 0 0 NA NA NA NA NA +110.0598743 0 0 NA NA NA NA NA +110.0711172 0 0 NA NA NA NA NA +111.0093373 0 0 NA NA NA NA NA +111.0632268 0 0 NA NA NA NA NA +112.0060725 0 0 NA NA NA NA NA +112.0503617 0 0 NA NA NA NA NA +113.0343828 0 0 NA NA NA NA NA +114.0547719 0 0 NA NA NA NA NA +114.0660202 0 0 NA NA NA NA NA +114.0911731 0 0 NA NA NA NA NA +115.0539562 0 0 NA NA NA NA NA +115.0693688 0 0 NA NA NA NA NA +116.0704316 0 0 NA NA NA NA NA 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NA +205.0282474 0 0 NA NA NA NA NA +205.0297172 0 0 NA NA NA NA NA +205.0968147 0 0 NA NA NA NA NA +205.126042 1.29676367469714 205.1257764 Methanol.4.Water.3 Solvent NA [M+Na]+ NA +206.100244 0 0 NA NA NA NA NA +206.1279561 0 0 NA NA NA NA NA +206.1383264 0 0 NA NA NA NA NA +206.8935241 0 0 NA NA NA NA NA +207.0138811 0 0 NA NA NA NA NA +207.0365608 0 0 NA NA NA NA NA +207.0872782 0 0 NA NA NA NA NA +209.091707 0 0 NA NA NA NA NA +209.1168605 0 0 NA NA NA NA NA +210.0497852 0 0 NA NA NA NA NA +210.1097507 0 0 NA NA NA NA NA +211.0685436 0 0 NA NA NA NA NA +211.1073467 0 0 NA NA NA NA NA +211.1437288 0 0 NA NA NA NA NA +211.1689006 0 0 NA NA NA NA NA +212.1641452 0 0 NA NA NA NA NA +212.9991223 0 0 NA NA NA NA NA +214.0058764 0 0 NA NA NA NA NA +214.0184195 0 0 NA NA NA NA NA +214.1433622 0 0 NA NA NA NA NA +214.179778 0 0 NA NA NA NA NA +214.9172361 0 0 NA NA NA NA NA +215.0158389 0 0 NA NA NA NA NA +215.1386172 0 0 NA NA NA NA NA +216.0321038 0 0 NA NA NA NA NA +216.0539256 0 0 NA NA NA NA NA +216.1226432 0 0 NA NA NA NA NA +216.9502051 0 0 NA NA NA NA NA +217.0807139 0 0 NA NA NA NA NA +217.0968316 0 0 NA NA NA NA NA +217.104886 1.10545646586692 217.1046464 PEG.4 Polyether NA [M+Na]+ NA +217.1290817 0 0 NA NA NA NA NA +217.1542559 0 0 NA NA NA NA NA +217.9521857 0 0 NA NA NA NA NA +218.1382825 0 0 NA NA NA NA NA +218.9474079 0 0 NA NA NA NA NA +218.9694684 0 0 NA NA NA NA NA +219.0261547 0 0 NA NA NA NA NA +219.0824675 0 0 NA NA NA NA NA +219.1416193 0 0 NA NA NA NA NA +220.0340701 0 0 NA NA NA NA NA +220.0366554 0 0 NA NA NA NA NA +220.0664483 0 0 NA NA NA NA NA +220.0755947 0 0 NA NA NA NA NA +220.1175385 0 0 NA NA NA NA NA +221.0916483 0 0 NA NA NA NA NA +221.091651 0 0 NA NA NA NA NA +221.0916569 0 0 NA NA NA NA NA +221.9974498 0 0 NA NA NA NA NA +222.8787202 0 0 NA NA NA NA NA +223.9883332 0 0 NA NA NA NA NA +224.0290314 0 0 NA NA NA NA NA +224.0701828 0 0 NA NA NA NA NA +224.8756908 0 0 NA NA NA NA NA +225.0145701 0 0 NA NA NA NA NA +225.0729456 0 0 NA NA NA NA NA +225.195742 1.76291077475168 225.1961394 1,3-Dicyclohexylurea unknown NA [M+H]+ NA +226.0236811 0 0 NA NA NA NA NA +226.0446608 0 0 NA NA NA NA NA +226.1042764 0 0 NA NA NA NA NA +226.1045609 0 0 NA NA NA NA NA +226.1770868 0 0 NA NA NA NA NA +226.1797555 0 0 NA NA NA NA NA +226.1990922 0 0 NA NA NA NA NA +227.0116167 0 0 NA NA NA NA NA +227.0286384 0 0 NA NA NA NA NA +227.0480054 0 0 NA NA NA NA NA +227.0787015 0 0 NA NA NA NA NA +227.1022075 0 0 NA NA NA NA NA +227.1273269 0 0 NA NA NA NA NA +227.1831175 0 0 NA NA NA NA NA +228.0820311 0 0 NA NA NA NA NA +228.1201922 0 0 NA NA NA NA NA +228.1953863 0 0 NA NA NA NA NA +229.1178555 0 0 NA NA NA NA NA +229.1430078 0 0 NA NA NA NA NA +229.1542432 0 0 NA NA NA NA NA +229.1542631 0 0 NA NA NA NA NA +229.1987337 0 0 NA NA NA NA NA +229.9741353 0 0 NA NA NA NA NA +230.1018338 0 0 NA NA NA NA NA +230.138231 0 0 NA NA NA NA NA +230.1382472 0 0 NA NA NA NA NA +230.1575556 0 0 NA NA NA NA NA +230.1578683 0 0 NA NA NA NA NA +230.2474083 0 0 NA NA NA NA NA +230.8895201 0 0 NA NA NA NA NA +231.0735704 0 0 NA NA NA NA NA +231.0834382 0 0 NA NA NA NA NA +231.083464 0 0 NA NA NA NA NA +231.1222638 0 0 NA NA NA NA NA +231.1446845 0 0 NA NA NA NA NA +231.2507617 0 0 NA NA NA NA NA +232.0262181 0 0 NA NA NA NA NA +232.0269974 0 0 NA NA NA NA NA +232.0633484 0 0 NA NA NA NA NA +232.0867897 0 0 NA NA NA NA NA +232.1538447 0 0 NA NA NA NA NA +232.1539176 0 0 NA NA NA NA NA +232.9225187 0 0 NA NA NA NA NA +232.9277275 0 0 NA NA NA NA NA +232.9850703 0 0 NA NA NA NA NA +233.0302896 0 0 NA NA NA NA NA +233.077925 2.82738058526993 233.0785844 PEG.4 Polyether NA [M+K]+ NA +233.0916419 0 0 NA NA NA NA NA +233.1572231 0 0 NA NA NA NA NA +233.988279 0 0 NA NA NA NA NA +234.9434568 0 0 NA NA NA NA NA +234.9808145 0 0 NA NA NA NA NA +234.9809789 0 0 NA NA NA NA NA +235.1184857 0 0 NA NA NA NA NA +235.9843194 0 0 NA NA NA NA NA +236.1617265 0 0 NA NA NA NA NA +236.9976908 0 0 NA NA NA NA NA +237.0865287 0 0 NA NA NA NA NA +237.1480434 0 0 NA NA NA NA NA +238.0988769 0 0 NA NA NA NA NA +238.1773226 0 0 NA NA NA NA NA +239.0886308 0 0 NA NA NA NA NA +239.1484627 1.89714788411224 239.1489164 PEG.5 Polyether NA [M+H]+ NA +240.0958566 0 0 NA NA NA NA NA +240.1014567 0 0 NA NA NA NA NA +240.1490898 0 0 NA NA NA NA NA +240.1518505 0 0 NA NA NA NA NA +240.2317523 0 0 NA NA NA NA NA +241.0304612 0 0 NA NA NA NA NA +241.1047872 0 0 NA NA NA NA NA +241.1542391 0 0 NA NA NA NA NA +241.2031532 0 0 NA NA NA NA NA +241.2351455 0 0 NA NA NA NA NA +242.0994335 0 0 NA NA NA NA NA +242.1575288 0 0 NA NA NA NA NA +243.0525615 0 0 NA NA NA NA NA +243.0833935 0 0 NA NA NA NA NA +243.0834388 0 0 NA NA NA NA NA +243.9793221 0 0 NA NA NA NA NA +244.1115767 0 0 NA NA NA NA NA +244.1174697 0 0 NA NA NA NA NA +244.1538514 0 0 NA NA NA NA NA +244.1902331 0 0 NA NA NA NA NA +245.0739767 0 0 NA NA NA NA NA +245.1378785 0 0 NA NA NA NA NA +245.1602976 0 0 NA NA NA NA NA +245.1854877 0 0 NA NA NA NA NA +246.1695008 0 0 NA NA NA NA NA +247.1072293 0 0 NA NA NA NA NA +247.1284179 0 0 NA NA NA NA NA +247.1395674 0 0 NA NA NA NA NA +247.1436174 0 0 NA NA NA NA NA +247.1728691 0 0 NA NA NA NA NA +248.0704373 0 0 NA NA NA NA NA +248.0912398 0 0 NA NA NA NA NA +248.1317003 0 0 NA NA NA NA NA +248.1469823 0 0 NA NA NA NA NA +248.1487683 0 0 NA NA NA NA NA +248.2327852 0 0 NA NA NA NA NA +248.90004 0 0 NA NA NA NA NA +248.9589606 0 0 NA NA NA NA NA +249.0605742 0 0 NA NA NA NA NA +249.1520843 0 0 NA NA NA NA NA +250.038193 0 0 NA NA NA NA NA +250.0445097 0 0 NA NA NA NA NA +250.0639267 0 0 NA NA NA NA NA +250.1772789 0 0 NA NA NA NA NA +250.9996472 0 0 NA NA NA NA NA +251.1385179 0 0 NA NA NA NA NA +251.1806749 0 0 NA NA NA NA NA +251.1848128 1.94518129720301 251.1853014 PPG.4 Polyether NA [M+H]+ NA +252.1566197 0 0 NA NA NA NA NA +252.9875719 0 0 NA NA NA NA NA +252.9900678 0 0 NA NA NA NA NA +252.9967194 0 0 NA NA NA NA NA +253.0670299 0 0 NA NA NA NA NA +253.1276896 0 0 NA NA NA NA NA +254.0081356 0 0 NA NA NA NA NA +254.0088479 0 0 NA NA NA NA NA +254.05987 0 0 NA NA NA NA NA +254.1381796 0 0 NA NA NA NA NA +254.823221 0 0 NA NA NA NA NA +255.0905073 0 0 NA NA NA NA NA +255.9817228 0 0 NA NA NA NA NA +256.1094667 0 0 NA NA NA NA NA +256.1174101 0 0 NA NA NA NA NA +256.8202752 0 0 NA NA NA NA NA +257.1126868 0 0 NA NA NA NA NA +257.9802642 0 0 NA NA NA NA NA +258.008128 0 0 NA NA NA NA NA +258.1095665 0 0 NA NA NA NA NA +258.1330441 0 0 NA NA NA NA NA +258.1694414 0 0 NA NA NA NA NA +258.2786389 0 0 NA NA NA NA NA +258.8172918 0 0 NA NA NA NA NA +258.94573 0 0 NA NA NA NA NA +258.9795245 0 0 NA NA NA NA NA +258.9835374 0 0 NA NA NA NA NA +259.282045 0 0 NA NA NA NA NA +260.0651974 0 0 NA NA NA NA NA +260.0652062 0 0 NA NA NA NA NA +260.1487253 0 0 NA NA NA NA NA +260.1850951 0 0 NA NA NA NA NA +260.814319 0 0 NA NA NA NA NA +261.0541451 0 0 NA NA NA NA NA +261.1092011 0 0 NA NA NA NA NA +261.1303289 2.03921161606594 261.1308614 PEG.5 Polyether NA [M+Na]+ NA +261.1439907 0 0 NA NA NA NA NA +261.1884204 0 0 NA NA NA NA NA +262.0374511 0 0 NA NA NA NA NA +262.0374589 0 0 NA NA NA NA NA +262.0622405 0 0 NA NA NA NA NA +262.1214615 0 0 NA NA NA NA NA +262.1279729 0 0 NA NA NA NA NA +262.1470089 0 0 NA NA NA NA NA +262.164384 0 0 NA NA NA NA NA +262.1656872 0 0 NA NA NA NA NA +262.2524151 0 0 NA NA NA NA NA +262.8873199 0 0 NA NA NA NA NA +262.9584043 0 0 NA NA NA NA NA +263.1313267 0 0 NA NA NA NA NA +263.1676796 0 0 NA NA NA NA NA +264.2680532 0 0 NA NA NA NA NA +265.0344534 0 0 NA NA NA NA NA +265.1177259 0 0 NA NA NA NA NA +266.0104976 0 0 NA NA NA NA NA +266.0330706 0 0 NA NA NA NA NA +266.1210953 0 0 NA NA NA NA NA +266.1511955 0 0 NA NA NA NA NA +266.1721459 0 0 NA NA NA NA NA +267.0582241 0 0 NA NA NA NA NA +267.0962387 0 0 NA NA NA NA NA +267.1561903 0 0 NA NA NA NA NA +267.1698652 0 0 NA NA NA NA NA +267.1752447 0 0 NA NA NA NA NA +267.9785097 0 0 NA NA NA NA NA +268.1731704 0 0 NA NA NA NA NA +268.1878149 0 0 NA NA NA NA NA +268.1987195 0 0 NA NA NA NA NA +268.2629925 0 0 NA NA NA NA NA +269.0738393 0 0 NA NA NA NA NA +269.110245 0 0 NA NA NA NA NA +269.1239023 0 0 NA NA NA NA NA +269.125509 0 0 NA NA NA NA NA +269.1356947 0 0 NA NA NA NA NA +270.0547299 0 0 NA NA NA NA NA +270.1053671 0 0 NA NA NA NA NA +270.1288188 0 0 NA NA NA NA NA +270.1387851 0 0 NA NA NA NA NA +270.9575782 0 0 NA NA NA NA NA +271.074141 0 0 NA NA NA NA NA +271.0919223 0 0 NA NA NA NA NA +271.1146878 0 0 NA NA NA NA NA +271.1717747 0 0 NA NA NA NA NA +271.2414733 0 0 NA NA NA NA NA +271.9643377 0 0 NA NA NA NA NA +271.9766074 0 0 NA NA NA NA NA +272.0200747 0 0 NA NA NA NA NA +272.1850311 0 0 NA NA NA NA NA +272.2578673 0 0 NA NA NA NA NA +272.9546123 0 0 NA NA NA NA NA +273.1666932 2.02513708212213 273.1672464 PPG.4 Polyether NA [M+Na]+ NA +273.2612473 0 0 NA NA NA NA NA +273.9541142 0 0 NA NA NA NA NA +273.9613719 0 0 NA NA NA NA NA +274.2007542 0 0 NA NA NA NA NA +275.0601616 0 0 NA NA NA NA NA +275.0649147 0 0 NA NA NA NA NA +275.2040135 0 0 NA NA NA NA NA +275.9907111 0 0 NA NA NA NA NA +276.1184677 0 0 NA NA NA NA NA +276.1354985 0 0 NA NA NA NA NA +276.1435827 0 0 NA NA NA NA NA +276.1799805 0 0 NA NA NA NA NA +277.1404834 0 0 NA NA NA NA NA +277.1470146 0 0 NA NA NA NA NA +277.2156094 0 0 NA NA NA NA NA +277.9636438 0 0 NA NA NA NA NA +278.2084802 0 0 NA NA NA NA NA +279.0945401 4.33795659193549 279.0933294 "Triphenylphosphine oxide" "Crystallizing agent" NA [M+H]+ NA +279.1003164 0 0 NA NA NA NA NA +279.1209166 0 0 NA NA NA NA NA +279.156299 0 0 NA NA NA NA NA +279.1697083 0 0 NA NA NA NA NA +279.6855313 0 0 NA NA NA NA NA +280.0914763 0 0 NA NA NA NA NA +280.1384838 0 0 NA NA NA NA NA +280.1537469 0 0 NA NA NA NA NA +280.1595303 0 0 NA NA NA NA NA +280.8371048 0 0 NA NA NA NA NA +280.9961682 0 0 NA NA NA NA NA +280.996189 0 0 NA NA NA NA NA +281.0754047 0 0 NA NA NA NA NA +282.0053655 0 0 NA NA NA NA NA +282.0546836 0 0 NA NA NA NA NA +282.1190618 0 0 NA NA NA NA NA +282.119084 0 0 NA NA NA NA NA +282.2785424 2.11847487561633 282.2791404 Oleamide "Slip agent" NA [M+H]+ NA +282.2785649 2.03876621026424 282.2791404 Oleamide "Slip agent" NA [M+H]+ NA +282.8341862 0 0 NA NA NA NA NA +282.9044385 0 0 NA NA NA NA NA +283.1071135 0 0 NA NA NA NA NA +283.1224094 0 0 NA NA NA NA NA +283.1745213 2.15450174400983 283.1751314 PEG.6 Polyether NA [M+H]+ NA +283.9668358 0 0 NA NA NA NA NA +284.0192883 0 0 NA NA NA NA NA +284.0650984 0 0 NA NA NA NA NA +284.1098243 0 0 NA NA NA NA NA +284.121015 0 0 NA NA NA NA NA +284.1778978 0 0 NA NA NA NA NA +284.3305769 0 0 NA NA NA NA NA +284.8692108 0 0 NA NA NA NA NA +285.0703282 0 0 NA NA NA NA NA +285.0993838 0 0 NA NA NA NA NA +285.1302635 0 0 NA NA NA NA NA +285.2894297 0 0 NA NA NA NA NA +285.3339387 0 0 NA NA NA NA NA +286.12788 0 0 NA NA NA NA NA +286.1431781 0 0 NA NA NA NA NA +286.2006955 0 0 NA NA NA NA NA +286.3098315 0 0 NA NA NA NA NA +286.9314231 0 0 NA NA NA NA NA +287.0648658 0 0 NA NA NA NA NA +287.0996249 0 0 NA NA NA NA NA +287.1465409 0 0 NA NA NA NA NA +287.2037685 0 0 NA NA NA NA NA +287.9923586 0 0 NA NA NA NA NA +288.0600232 0 0 NA NA NA NA NA +288.1029683 0 0 NA NA NA NA NA +288.1539561 0 0 NA NA NA NA NA +288.2061936 0 0 NA NA NA NA NA +288.2163266 0 0 NA NA NA NA NA +288.2163686 0 0 NA NA NA NA NA +288.2526968 2.1633795864629 288.2533204 N,N-Bis(2-hydroxyethyl)dodecanamide "Anti-static agent" NA [M+H]+ NA +288.6327524 0 0 NA NA NA NA NA +288.9213841 0 0 NA NA NA NA NA +289.0400838 0 0 NA NA NA NA NA +289.0489789 0 0 NA NA NA NA NA +289.0633995 0 0 NA NA NA NA NA +289.2195522 0 0 NA NA NA NA NA +290.0570769 0 0 NA NA NA NA NA +290.1340267 0 0 NA NA NA NA NA +290.1381484 0 0 NA NA NA NA NA +290.1592028 0 0 NA NA NA NA NA +290.1592136 0 0 NA NA NA NA NA +290.1592142 0 0 NA NA NA NA NA +290.2218283 0 0 NA NA NA NA NA +290.9434872 0 0 NA NA NA NA NA +291.026722 0 0 NA NA NA NA NA +291.1413657 0 0 NA NA NA NA NA +291.9645939 0 0 NA NA NA NA NA +292.1434766 0 0 NA NA NA NA NA +292.9394367 0 0 NA NA NA NA NA +293.0350861 0 0 NA NA NA NA NA +293.0737803 0 0 NA NA NA NA NA +293.0973234 0 0 NA NA NA NA NA +294.1541152 0 0 NA NA NA NA NA +294.2397169 0 0 NA NA NA NA NA +294.9364176 0 0 NA NA NA NA NA +294.9925073 0 0 NA NA NA NA NA +295.1281795 0 0 NA NA NA NA NA +295.1282155 0 0 NA NA NA NA NA +295.1299891 0 0 NA NA NA NA NA +295.15742 0 0 NA NA NA NA NA +295.2260994 2.2762215175614 295.2267714 "Triton X-100.2" Buffer NA [M+H]+ NA +295.2261049 2.25759168629671 295.2267714 "Triton X-100.2" Buffer NA [M+H]+ NA +295.2261095 2.24201037340839 295.2267714 "Triton X-100.2" Buffer NA [M+H]+ NA +296.1209671 0 0 NA NA NA NA NA +296.1486149 0 0 NA NA NA NA NA +296.7401136 0 0 NA NA NA NA NA +297.1242084 0 0 NA NA NA NA NA +297.1537527 0 0 NA NA NA NA NA +297.1955043 0 0 NA NA NA NA NA +298.0961796 0 0 NA NA NA NA NA +298.1618246 0 0 NA NA NA NA NA +299.1094536 0 0 NA NA NA NA NA +300.1547664 0 0 NA NA NA NA NA +300.2010347 0 0 NA NA NA NA NA +300.2162449 0 0 NA NA NA NA NA +300.2162868 0 0 NA NA NA NA NA +300.2890511 0 0 NA NA NA NA NA +300.2890882 0 0 NA NA NA NA NA +300.972236 0 0 NA NA NA NA NA +301.1175359 0 0 NA NA NA NA NA +301.1176297 0 0 NA NA NA NA NA +301.2843405 0 0 NA NA NA NA NA +301.2924876 0 0 NA NA NA NA NA +302.0189757 0 0 NA NA NA NA NA +302.075648 0 0 NA NA NA NA NA +302.075648 0 0 NA NA NA NA NA +302.1016788 0 0 NA NA NA NA NA +302.1203339 0 0 NA NA NA NA NA +302.1209637 0 0 NA NA NA NA NA +302.1379855 0 0 NA NA NA NA NA +302.2141123 0 0 NA NA NA NA NA +302.2319302 0 0 NA NA NA NA NA +302.968156 0 0 NA NA NA NA NA +303.0572995 0 0 NA NA NA NA NA +303.078971 0 0 NA NA NA NA NA +303.1444702 0 0 NA NA NA NA NA +303.9872216 0 0 NA NA NA NA NA +304.0726759 0 0 NA NA NA NA NA +304.1384172 0 0 NA NA NA NA NA +304.1499811 0 0 NA NA NA NA NA +304.1536581 0 0 NA NA NA NA NA +304.1747874 0 0 NA NA NA NA NA +304.211193 0 0 NA NA NA NA NA +304.2112039 0 0 NA NA NA NA NA +304.2992402 0 0 NA NA NA NA NA +305.0212895 0 0 NA NA NA NA NA +305.0849706 0 0 NA NA NA NA NA +305.2080584 0 0 NA NA NA NA NA +305.3025858 0 0 NA NA NA NA NA +305.9698323 0 0 NA NA NA NA NA +306.101256 0 0 NA NA NA NA NA +306.1540455 0 0 NA NA NA NA NA +306.2114503 0 0 NA NA NA NA NA +306.305976 0 0 NA NA NA NA NA +306.8510575 0 0 NA NA NA NA NA +307.0215606 0 0 NA NA NA NA NA +307.0521926 0 0 NA NA NA NA NA +308.0846131 0 0 NA NA NA NA NA +308.1250617 0 0 NA NA NA NA NA +309.08151 0 0 NA NA NA NA NA +309.1284061 0 0 NA NA NA NA NA +309.226514 2.10848672568873 309.2271664 PPG.5 Polyether NA [M+H]+ NA +309.2376787 0 0 NA NA NA NA NA +310.1278532 0 0 NA NA NA NA NA +310.2005226 0 0 NA NA NA NA NA +310.2006165 0 0 NA NA NA NA NA +310.9276177 0 0 NA NA NA NA NA +311.0083243 0 0 NA NA NA NA NA +311.0308967 0 0 NA NA NA NA NA +311.1231 0 0 NA NA NA NA NA +311.1311899 0 0 NA NA NA NA NA +311.2039281 0 0 NA NA NA NA NA +311.203985 0 0 NA NA NA NA NA +312.1158639 0 0 NA NA NA NA NA +312.1199516 0 0 NA NA NA NA NA +312.1264437 0 0 NA NA NA NA NA +312.129514 0 0 NA NA NA NA NA +312.1587114 0 0 NA NA NA NA NA +312.2162606 0 0 NA NA NA NA NA +312.2162693 0 0 NA NA NA NA NA +312.7816484 0 0 NA NA NA NA NA +313.1191224 0 0 NA NA NA NA NA +313.1232561 0 0 NA NA NA NA NA +313.1539686 0 0 NA NA NA NA NA +313.2730276 0 0 NA NA NA NA NA +313.3651652 0 0 NA NA NA NA NA +314.2318741 0 0 NA NA NA NA NA +314.2319438 0 0 NA NA NA NA NA +314.7787098 0 0 NA NA NA NA NA +315.0792018 0 0 NA NA NA NA NA +315.1332167 0 0 NA NA NA NA NA +315.1332272 0 0 NA NA NA NA NA +315.1332416 0 0 NA NA NA NA NA +315.1478659 0 0 NA NA NA NA NA +315.2352582 0 0 NA NA NA NA NA +316.0825357 0 0 NA NA NA NA NA +316.0912218 0 0 NA NA NA NA NA +316.1359388 0 0 NA NA NA NA NA +316.1747234 0 0 NA NA NA NA NA +316.2375249 0 0 NA NA NA NA NA +316.2475658 0 0 NA NA NA NA NA +316.7757317 0 0 NA NA NA NA NA +317.1151 0.315342914922689 317.1149694 "Dibutyl phthalate" Plasticiser NA [M+K]+ NA +317.1352385 0 0 NA NA NA NA NA +317.1483817 0 0 NA NA NA NA NA +317.2508623 0 0 NA NA NA NA NA +318.1903979 0 0 NA NA NA NA NA +318.2531219 0 0 NA NA NA NA NA +318.2996155 0 0 NA NA NA NA NA +318.7727246 0 0 NA NA NA NA NA +319.1155035 0 0 NA NA NA NA NA +319.1393611 0 0 NA NA NA NA NA +319.1645203 0 0 NA NA NA NA NA +322.2709286 0 0 NA NA NA NA NA +323.1821843 0 0 NA NA NA NA NA +324.0007998 0 0 NA NA NA NA NA +324.1022071 0 0 NA NA NA NA NA +324.1369523 0 0 NA NA NA NA NA +325.1703469 0 0 NA NA NA NA NA +326.1226889 0 0 NA NA NA NA NA +326.2318752 0 0 NA NA NA NA NA +326.3773927 0 0 NA NA NA NA NA +327.0031507 0 0 NA NA NA NA NA +327.0073989 0 0 NA NA NA NA NA +327.2006326 2.18153612457288 327.2013464 PEG.7 Polyether NA [M+H]+ NA +327.3807768 0 0 NA NA NA NA NA +328.0938148 0 0 NA NA NA NA NA +328.1019855 0 0 NA NA NA NA NA +328.1383466 0 0 NA NA NA NA NA +328.2040246 0 0 NA NA NA NA NA +328.2475429 0 0 NA NA NA NA NA +328.3840709 0 0 NA NA NA NA NA +328.9159922 0 0 NA NA NA NA NA +329.0044611 0 0 NA NA NA NA NA +329.105294 0 0 NA NA NA NA NA +329.1740383 0 0 NA NA NA NA NA +329.2508378 0 0 NA NA NA NA NA +329.3155654 0 0 NA NA NA NA NA +329.8992807 0 0 NA NA NA NA NA +330.1692566 0 0 NA NA NA NA NA +330.2267438 0 0 NA NA NA NA NA +330.2631532 0 0 NA NA NA NA NA +330.3359157 0 0 NA NA NA NA NA +330.6708769 0 0 NA NA NA NA NA +330.9130369 0 0 NA NA NA NA NA +331.1645074 0 0 NA NA NA NA NA +331.3392827 0 0 NA NA NA NA NA +332.0861301 0 0 NA NA NA NA NA +332.2424199 0 0 NA NA NA NA NA +332.330445 0 0 NA NA NA NA NA +332.948059 0 0 NA NA NA NA NA +333.1437377 0 0 NA NA NA NA NA +333.1437565 0 0 NA NA NA NA NA +333.1665311 0 0 NA NA NA NA NA +333.3338174 0 0 NA NA NA NA NA +333.9671154 0 0 NA NA NA NA NA +334.0831828 0 0 NA NA NA NA NA +334.1113978 0 0 NA NA NA NA NA +334.1390605 0 0 NA NA NA NA NA +334.1852744 0 0 NA NA NA NA NA +334.2216601 0 0 NA NA NA NA NA +335.2784924 0 0 NA NA NA NA NA +336.2817903 0 0 NA NA NA NA NA +336.3253577 0 0 NA NA NA NA NA +337.0610859 0 0 NA NA NA NA NA +337.2454179 0 0 NA NA NA NA NA +338.2318306 0 0 NA NA NA NA NA +338.3409878 2.22438317300438 338.3417404 Erucamide "Anti-static agent" NA [M+H]+ NA +338.7955832 0 0 NA NA NA NA NA +339.0970128 0 0 NA NA NA NA NA +339.1770295 0 0 NA NA NA NA NA +340.1469852 0 0 NA NA NA NA NA +340.20839 0 0 NA NA NA NA NA +340.2474313 0 0 NA NA NA NA NA +341.1376177 0 0 NA NA NA NA NA +341.1382905 0 0 NA NA NA NA NA +341.1798411 0 0 NA NA NA NA NA +341.304276 0 0 NA NA NA NA NA +342.1409216 0 0 NA NA NA NA NA +342.1553099 0 0 NA NA NA NA NA +342.2055869 0 0 NA NA NA NA NA +342.263116 0 0 NA NA NA NA NA +342.2631348 0 0 NA NA NA NA NA +342.3076148 0 0 NA NA NA NA NA +343.0264004 0 0 NA NA NA NA NA +343.0474099 0 0 NA NA NA NA NA +343.15862 0 0 NA NA NA NA NA +343.2089131 0 0 NA NA NA NA NA +343.2665369 0 0 NA NA NA NA NA +343.2948053 0 0 NA NA NA NA NA +344.1332133 0 0 NA NA NA NA NA +344.2271367 0 0 NA NA NA NA NA +344.2787847 0 0 NA NA NA NA NA +344.298051 0 0 NA NA NA NA NA +344.3151791 0 0 NA NA NA NA NA +344.8729302 0 0 NA NA NA NA NA +345.1284663 0 0 NA NA NA NA NA +345.1356293 0 0 NA NA NA NA NA +345.2028518 0 0 NA NA NA NA NA +345.2304738 0 0 NA NA NA NA NA +345.2820964 0 0 NA NA NA NA NA +346.008679 0 0 NA NA NA NA NA +346.3307854 0 0 NA NA NA NA NA +347.3148314 0 0 NA NA NA NA NA +347.3341482 0 0 NA NA NA NA NA +348.721643 0 0 NA NA NA NA NA +349.1385915 0 0 NA NA NA NA NA +349.197755 0 0 NA NA NA NA NA +349.2940535 0 0 NA NA NA NA NA +350.0838475 0 0 NA NA NA NA NA +350.8978808 0 0 NA NA NA NA NA +351.0871865 0 0 NA NA NA NA NA +352.1648019 0 0 NA NA NA NA NA +352.304946 0 0 NA NA NA NA NA +352.3202607 0 0 NA NA NA NA NA +353.055178 0 0 NA NA NA NA NA +353.168014 0 0 NA NA NA NA NA +353.228958 0 0 NA NA NA NA NA +353.2290581 0 0 NA NA NA NA NA +354.1263178 0 0 NA NA NA NA NA +354.284274 0 0 NA NA NA NA NA +354.9299303 0 0 NA NA NA NA NA +355.1294054 0 0 NA NA NA NA NA +355.9490028 0 0 NA NA NA NA NA +356.1226043 0 0 NA NA NA NA NA +356.1460823 0 0 NA NA NA NA NA +356.2787893 0 0 NA NA NA NA NA +356.3515464 0 0 NA NA NA NA NA +356.9466379 0 0 NA NA NA NA NA +357.1511424 0 0 NA NA NA NA NA +357.2111017 0 0 NA NA NA NA NA +357.2820759 0 0 NA NA NA NA NA +358.2063785 0 0 NA NA NA NA NA +358.25801 0 0 NA NA NA NA NA +358.2943909 0 0 NA NA NA NA NA +358.3671462 0 0 NA NA NA NA NA +358.9307732 0 0 NA NA NA NA NA +359.0429814 0 0 NA NA NA NA NA +359.2977319 0 0 NA NA NA NA NA +359.314809 0 0 NA NA NA NA NA +359.370506 0 0 NA NA NA NA NA +360.2736503 0 0 NA NA NA NA NA +362.8829771 0 0 NA NA NA NA NA +362.9425683 0 0 NA NA NA NA NA +363.0919258 0 0 NA NA NA NA NA +363.142976 0 0 NA NA NA NA NA +363.2158102 0 0 NA NA NA NA NA +364.2191044 0 0 NA NA NA NA NA +365.104586 0 0 NA NA NA NA NA +365.1351411 0 0 NA NA NA NA NA +365.173245 0 0 NA NA NA NA NA +365.2766766 0 0 NA NA NA NA NA +366.0577322 0 0 NA NA NA NA NA +366.1079997 0 0 NA NA NA NA NA +366.263005 0 0 NA NA NA NA NA +366.2799564 0 0 NA NA NA NA NA +366.9123567 0 0 NA NA NA NA NA +367.0610501 0 0 NA NA NA NA NA +367.1491249 0 0 NA NA NA NA NA +367.1491556 0 0 NA NA NA NA NA +367.1491562 0 0 NA NA NA NA NA +367.2082844 0 0 NA NA NA NA NA +367.3032639 0 0 NA NA NA NA NA +367.9754812 0 0 NA NA NA NA NA +367.9905189 0 0 NA NA NA NA NA +368.1524818 0 0 NA NA NA NA NA +368.2787187 0 0 NA NA NA NA NA +368.9595003 0 0 NA NA NA NA NA +369.111309 0 0 NA NA NA NA NA +369.282068 0 0 NA NA NA NA NA +370.1211496 0 0 NA NA NA NA NA +370.2943194 0 0 NA NA NA NA NA +370.2943868 0 0 NA NA NA NA NA +370.7346893 0 0 NA NA NA NA NA +370.7401219 0 0 NA NA NA NA NA +371.1304063 0 0 NA NA NA NA NA +371.2267208 2.26438441227639 371.2275614 PEG.8 Polyether NA [M+H]+ NA +371.2976458 0 0 NA NA NA NA NA +371.2977024 0 0 NA NA NA NA NA +371.3260377 0 0 NA NA NA NA NA +372.0657315 0 0 NA NA NA NA NA +372.1577615 0 0 NA NA NA NA NA +372.2300675 0 0 NA NA NA NA NA +372.3100071 0 0 NA NA NA NA NA +372.3293676 0 0 NA NA NA NA NA +372.3463975 0 0 NA NA NA NA NA +372.3464179 0 0 NA NA NA NA NA +372.7371885 0 0 NA NA NA NA NA +373.1609651 0 0 NA NA NA NA NA +373.2704958 0 0 NA NA NA NA NA +373.3133461 0 0 NA NA NA NA NA +373.3497709 0 0 NA NA NA NA NA +374.1545683 0 0 NA NA NA NA NA +374.3020946 0 0 NA NA NA NA NA +374.3256954 0 0 NA NA NA NA NA +374.3620456 0 0 NA NA NA NA NA +374.7342243 0 0 NA NA NA NA NA +375.1570107 0 0 NA NA NA NA NA +375.2497516 2.21132724661876 375.2505814 "Triton X-101.3" Detergent NA [M+Na]+ NA +375.3653307 0 0 NA NA NA NA NA +376.2530963 0 0 NA NA NA NA NA +376.3177517 0 0 NA NA NA NA NA +376.7312275 0 0 NA NA NA NA NA +376.911833 0 0 NA NA NA NA NA +377.3253336 0 0 NA NA NA NA NA +378.239539 0 0 NA NA NA NA NA +378.9285215 0 0 NA NA NA NA NA +379.2480404 0 0 NA NA NA NA NA +379.3045807 0 0 NA NA NA NA NA +380.0943279 0 0 NA NA NA NA NA +380.1424869 0 0 NA NA NA NA NA +380.2551504 0 0 NA NA NA NA NA +381.2506071 0 0 NA NA NA NA NA +382.0210555 0 0 NA NA NA NA NA +382.8362663 0 0 NA NA NA NA NA +383.1151691 0 0 NA NA NA NA NA +384.1141359 0 0 NA NA NA NA NA +384.1732061 0 0 NA NA NA NA NA +385.0836243 0 0 NA NA NA NA NA +385.1764904 0 0 NA NA NA NA NA +385.1824624 0 0 NA NA NA NA NA +385.206005 0 0 NA NA NA NA NA +385.2916026 0 0 NA NA NA NA NA +388.2532791 0 0 NA NA NA NA NA +388.304892 0 0 NA NA NA NA NA +388.7110649 0 0 NA NA NA NA NA +389.1617892 0 0 NA NA NA NA NA +389.2565472 0 0 NA NA NA NA NA +389.9724627 0 0 NA NA NA NA NA +390.6556783 0 0 NA NA NA NA NA +391.2834548 2.12531347747648 391.2842864 "Diisooctyl phthalate" Plasticiser NA [M+H]+ NA +392.0724601 0 0 NA NA NA NA NA +392.1071187 0 0 NA NA NA NA NA +392.7477948 0 0 NA NA NA NA NA +393.3079634 0 0 NA NA NA NA NA +394.0736214 0 0 NA NA NA NA NA +394.104146 0 0 NA NA NA NA NA +394.2942951 0 0 NA NA NA NA NA +394.3112524 0 0 NA NA NA NA NA +395.1327478 0 0 NA NA NA NA NA +395.2759014 0 0 NA NA NA NA NA +396.1360909 0 0 NA NA NA NA NA +396.3099674 0 0 NA NA NA NA NA +396.3311005 0 0 NA NA NA NA NA +397.1101932 0 0 NA NA NA NA NA +397.2939511 2.26608031032768 397.2948514 "Triton X-101.4" Detergent NA [M+H]+ NA +397.3344487 0 0 NA NA NA NA NA +398.1524415 0 0 NA NA NA NA NA +398.1929268 0 0 NA NA NA NA NA +398.2973061 0 0 NA NA NA NA NA +398.3255652 0 0 NA NA NA NA NA +398.3256479 0 0 NA NA NA NA NA +399.1554566 0 0 NA NA NA NA NA +399.2497728 0 0 NA NA NA NA NA +399.3572768 0 0 NA NA NA NA NA +400.1680831 0 0 NA NA NA NA NA +400.2530941 0 0 NA NA NA NA NA +400.341326 0 0 NA NA NA NA NA +400.3605817 0 0 NA NA NA NA NA +400.3776485 0 0 NA NA NA NA NA +401.1712755 0 0 NA NA NA NA NA +401.2610238 0 0 NA NA NA NA NA +401.3445694 0 0 NA NA NA NA NA +401.3810161 0 0 NA NA NA NA NA +402.2324978 0 0 NA NA NA NA NA +403.0088991 0 0 NA NA NA NA NA +403.23581 0 0 NA NA NA NA NA +404.0102686 0 0 NA NA NA NA NA +404.8182238 0 0 NA NA NA NA NA +406.1630883 0 0 NA NA NA NA NA +407.0655695 0 0 NA NA NA NA NA +408.8563507 0 0 NA NA NA NA NA +411.0394765 0 0 NA NA NA NA NA +412.2085999 0 0 NA NA NA NA NA +412.2836537 0 0 NA NA NA NA NA +412.8610566 0 0 NA NA NA NA NA +412.888463 0 0 NA NA NA NA NA +413.13605 0 0 NA NA NA NA NA +413.1772828 0 0 NA NA NA NA NA +413.2119279 0 0 NA NA NA NA NA +414.139327 0 0 NA NA NA NA NA +414.1473403 0 0 NA NA NA NA NA +414.299337 0 0 NA NA NA NA NA +414.299396 0 0 NA NA NA NA NA +414.2995012 0 0 NA NA NA NA NA +414.3205243 0 0 NA NA NA NA NA +414.7608504 0 0 NA NA NA NA NA +415.0822715 0 0 NA NA NA NA NA +415.1506333 0 0 NA NA NA NA NA +415.1516929 0 0 NA NA NA NA NA +415.252907 2.0927005816241 415.2537764 PEG.9 Polyether NA [M+H]+ NA +415.281043 0 0 NA NA NA NA NA +415.3027175 0 0 NA NA NA NA NA +415.3027311 0 0 NA NA NA NA NA +415.3238231 0 0 NA NA NA NA NA +416.1906025 0 0 NA NA NA NA NA +416.2117945 0 0 NA NA NA NA NA +416.3150476 0 0 NA NA NA NA NA +418.2638074 0 0 NA NA NA NA NA +419.2758705 2.20833123283683 419.2767964 "Triton X-101.4" Detergent NA [M+Na]+ NA +421.2317051 0 0 NA NA NA NA NA +421.3392049 0 0 NA NA NA NA NA +422.1499246 0 0 NA NA NA NA NA +422.1565704 0 0 NA NA NA NA NA +422.3255961 0 0 NA NA NA NA NA +422.342506 0 0 NA NA NA NA NA +423.1598001 0 0 NA NA NA NA NA +423.2344757 0 0 NA NA NA NA NA +423.2741412 0 0 NA NA NA NA NA +424.2378099 0 0 NA NA NA NA NA +424.341286 0 0 NA NA NA NA NA +424.9907641 0 0 NA NA NA NA NA +425.2137299 0 0 NA NA NA NA NA +425.3445615 0 0 NA NA NA NA NA +425.9189646 0 0 NA NA NA NA NA +426.3569402 0 0 NA NA NA NA NA +427.3020842 0 0 NA NA NA NA NA +427.3602008 0 0 NA NA NA NA NA +427.3885281 0 0 NA NA NA NA NA +428.305455 0 0 NA NA NA NA NA +428.3725545 0 0 NA NA NA NA NA +428.6987062 0 0 NA NA NA NA NA +429.2602599 0 0 NA NA NA NA NA +429.3177089 0 0 NA NA NA NA NA +429.3758383 0 0 NA NA NA NA NA +430.1698938 0 0 NA NA NA NA NA +430.294242 0 0 NA NA NA NA NA +430.3881692 0 0 NA NA NA NA NA +430.6957195 0 0 NA NA NA NA NA +431.1731921 0 0 NA NA NA NA NA +431.3915028 0 0 NA NA NA NA NA +432.2794033 0 0 NA NA NA NA NA +432.309908 0 0 NA NA NA NA NA +432.3099594 0 0 NA NA NA NA NA +432.6927654 0 0 NA NA NA NA NA +433.2827213 0 0 NA NA NA NA NA +433.3131971 0 0 NA NA NA NA NA +434.1904841 0 0 NA NA NA NA NA +434.6898172 0 0 NA NA NA NA NA +435.1252156 0 0 NA NA NA NA NA +436.6867812 0 0 NA NA NA NA NA +437.0642236 0 0 NA NA NA NA NA +438.1304237 0 0 NA NA NA NA NA +440.2398161 0 0 NA NA NA NA NA +440.2762321 0 0 NA NA NA NA NA +440.3572692 0 0 NA NA NA NA NA +441.2966141 0 0 NA NA NA NA NA +441.3201473 2.08261509387926 441.3210664 "Triton X-101.5" Detergent NA [M+H]+ NA +441.3606244 0 0 NA NA NA NA NA +442.9808571 0 0 NA NA NA NA NA +443.2394236 0 0 NA NA NA NA NA +444.3310936 0 0 NA NA NA NA NA +445.2871896 0 0 NA NA NA NA NA +446.2586819 0 0 NA NA NA NA NA +447.105879 0 0 NA NA NA NA NA +447.1330641 0 0 NA NA NA NA NA +447.9309677 0 0 NA NA NA NA NA +448.3047707 0 0 NA NA NA NA NA +448.304807 0 0 NA NA NA NA NA +448.3412161 0 0 NA NA NA NA NA +448.6667016 0 0 NA NA NA NA NA +449.3704369 0 0 NA NA NA NA NA +450.3204635 0 0 NA NA NA NA NA +450.3205343 0 0 NA NA NA NA NA +451.3237882 0 0 NA NA NA NA NA +452.2398583 0 0 NA NA NA NA NA +452.2762319 0 0 NA NA NA NA NA +452.7364297 0 0 NA NA NA NA NA +453.2381261 0 0 NA NA NA NA NA +454.2555222 0 0 NA NA NA NA NA +454.291934 1.8622386546709 454.2927804 "Diisooctyl phthalate" Plasticiser NA [M+Na+CH3CN]+ NA +454.3729132 0 0 NA NA NA NA NA +454.3882061 0 0 NA NA NA NA NA +455.2951812 0 0 NA NA NA NA NA +455.3333725 2.06200567914666 455.3343114 "Triton X-100R.5" Buffer NA [M+Na]+ NA +456.3310252 0 0 NA NA NA NA NA +456.7096842 0 0 NA NA NA NA NA +457.3490609 0 0 NA NA NA NA NA +458.3467156 0 0 NA NA NA NA NA +458.3467224 0 0 NA NA NA NA NA +459.2788732 2.4346863425461 459.2799914 PEG.10 Polyether NA [M+H]+ NA +459.3499516 0 0 NA NA NA NA NA +460.2379915 0 0 NA NA NA NA NA +460.2811563 0 0 NA NA NA NA NA +460.967477 0 0 NA NA NA NA NA +462.2900035 0 0 NA NA NA NA NA +462.9644995 0 0 NA NA NA NA NA +463.1054419 0 0 NA NA NA NA NA +463.2318008 0 0 NA NA NA NA NA +463.3020178 2.14460538013223 463.3030114 "Triton X-101.5" Detergent NA [M+Na]+ NA +464.190569 0 0 NA NA NA NA NA +464.2819063 0 0 NA NA NA NA NA +465.1938897 0 0 NA NA NA NA NA +466.1961979 0 0 NA NA NA NA NA +466.3153644 0 0 NA NA NA NA NA +467.3002997 0 0 NA NA NA NA NA +468.3076241 0 0 NA NA NA NA NA +468.3885873 0 0 NA NA NA NA NA +468.3885885 0 0 NA NA NA NA NA +469.3108811 0 0 NA NA NA NA NA +470.3142326 0 0 NA NA NA NA NA +471.1977686 0 0 NA NA NA NA NA +472.3024094 0 0 NA NA NA NA NA +473.343944 0 0 NA NA NA NA NA +473.3439766 0 0 NA NA NA NA NA +474.830139 0 0 NA NA NA NA NA +475.1319743 0 0 NA NA NA NA NA +476.2738784 0 0 NA NA NA NA NA +476.2762526 0 0 NA NA NA NA NA +476.3056271 0 0 NA NA NA NA NA +477.3089155 0 0 NA NA NA NA NA +478.1963078 0 0 NA NA NA NA NA +478.291932 0 0 NA NA NA NA NA +478.3263453 0 0 NA NA NA NA NA +479.2952527 0 0 NA NA NA NA NA +479.3299045 0 0 NA NA NA NA NA +480.2119733 0 0 NA NA NA NA NA +480.298525 0 0 NA NA NA NA NA +480.3075597 0 0 NA NA NA NA NA +480.3439723 0 0 NA NA NA NA NA +481.1233938 0 0 NA NA NA NA NA +481.3110173 0 0 NA NA NA NA NA +481.3472433 0 0 NA NA NA NA NA +482.323238 0 0 NA NA NA NA NA +482.3232858 0 0 NA NA NA NA NA +482.359635 0 0 NA NA NA NA NA +482.8310988 0 0 NA NA NA NA NA +483.1390832 0 0 NA NA NA NA NA +483.3264798 0 0 NA NA NA NA NA +483.3265541 0 0 NA NA NA NA NA +483.3283807 0 0 NA NA NA NA NA +483.3628544 0 0 NA NA NA NA NA +484.3835281 0 0 NA NA NA NA NA +485.0874001 0 0 NA NA NA NA NA +485.3868133 0 0 NA NA NA NA NA +486.6572337 0 0 NA NA NA NA NA +487.2302986 0 0 NA NA NA NA NA +488.2972819 0 0 NA NA NA NA NA +488.3573417 0 0 NA NA NA NA NA +488.6543324 0 0 NA NA NA NA NA +489.3134395 0 0 NA NA NA NA NA +489.8149156 0 0 NA NA NA NA NA +490.2848843 0 0 NA NA NA NA NA +490.2895304 0 0 NA NA NA NA NA +490.6513889 0 0 NA NA NA NA NA +491.2927735 0 0 NA NA NA NA NA +492.3005031 0 0 NA NA NA NA NA +492.6484613 0 0 NA NA NA NA NA +494.2843956 0 0 NA NA NA NA NA +494.3232863 0 0 NA NA NA NA NA +494.6454184 0 0 NA NA NA NA NA +494.8418949 0 0 NA NA NA NA NA +495.32661 0 0 NA NA NA NA NA +496.3299124 0 0 NA NA NA NA NA +496.3388517 0 0 NA NA NA NA NA +497.2348418 2.07668472358447 497.2358744 PEG.10 Polyether NA [M+K]+ NA +497.3421411 0 0 NA NA NA NA NA +498.3452392 0 0 NA NA NA NA NA +499.3464485 0 0 NA NA NA NA NA +500.273868 0 0 NA NA NA NA NA +500.2762264 0 0 NA NA NA NA NA +501.2771064 0 0 NA NA NA NA NA +501.3752191 0 0 NA NA NA NA NA +502.2919588 0 0 NA NA NA NA NA +502.325851 0 0 NA NA NA NA NA +502.3260801 0 0 NA NA NA NA NA +502.3729146 0 0 NA NA NA NA NA +503.2952364 0 0 NA NA NA NA NA +503.3761857 0 0 NA NA NA NA NA +504.3051466 0 0 NA NA NA NA NA +504.3075045 0 0 NA NA NA NA NA +506.3160917 0 0 NA NA NA NA NA +506.3595088 0 0 NA NA NA NA NA +508.3387726 0 0 NA NA NA NA NA +508.3752192 0 0 NA NA NA NA NA +509.3421394 0 0 NA NA NA NA NA +509.3784997 0 0 NA NA NA NA NA +510.3544887 0 0 NA NA NA NA NA +511.3264665 0 0 NA NA NA NA NA +511.3577934 0 0 NA NA NA NA NA +512.3337557 0 0 NA NA NA NA NA +512.3337678 0 0 NA NA NA NA NA +513.3370263 0 0 NA NA NA NA NA +513.3370496 0 0 NA NA NA NA NA +516.3051806 0 0 NA NA NA NA NA +517.3084137 0 0 NA NA NA NA NA +518.3207683 0 0 NA NA NA NA NA +518.3232405 0 0 NA NA NA NA NA +518.9260165 0 0 NA NA NA NA NA +519.3240896 0 0 NA NA NA NA NA +519.3265232 0 0 NA NA NA NA NA +520.3274467 0 0 NA NA NA NA NA +520.3317961 0 0 NA NA NA NA NA +520.3387895 0 0 NA NA NA NA NA +520.3387947 0 0 NA NA NA NA NA +520.9231448 0 0 NA NA NA NA NA +521.3351001 0 0 NA NA NA NA NA +521.342125 0 0 NA NA NA NA NA +521.3423002 0 0 NA NA NA NA NA +522.2535411 0 0 NA NA NA NA NA +522.255713 0 0 NA NA NA NA NA +522.3452592 0 0 NA NA NA NA NA +522.3545086 0 0 NA NA NA NA NA +523.3470016 0 0 NA NA NA NA NA +523.3578519 0 0 NA NA NA NA NA +524.2737105 0 0 NA NA NA NA NA +524.3612134 0 0 NA NA NA NA NA +524.3701331 0 0 NA NA NA NA NA +524.3701788 0 0 NA NA NA NA NA +525.3628407 0 0 NA NA NA NA NA +525.3734153 0 0 NA NA NA NA NA +525.3734877 0 0 NA NA NA NA NA +526.2637973 0 0 NA NA NA NA NA +526.2869912 0 0 NA NA NA NA NA +526.2918984 0 0 NA NA NA NA NA +526.3768243 0 0 NA NA NA NA NA +527.2951977 0 0 NA NA NA NA NA +528.3074308 0 0 NA NA NA NA NA +528.4096835 0 0 NA NA NA NA NA +529.4130948 0 0 NA NA NA NA NA +530.3206828 0 0 NA NA NA NA NA +530.357176 0 0 NA NA NA NA NA +531.2563963 0 0 NA NA NA NA NA +531.2732083 0 0 NA NA NA NA NA +532.3364423 0 0 NA NA NA NA NA +532.383459 0 0 NA NA NA NA NA +533.339659 0 0 NA NA NA NA NA +533.3396984 0 0 NA NA NA NA NA +534.2947167 0 0 NA NA NA NA NA +534.311102 0 0 NA NA NA NA NA +534.3156681 0 0 NA NA NA NA NA +534.3156833 0 0 NA NA NA NA NA +535.2975072 0 0 NA NA NA NA NA +535.3190179 0 0 NA NA NA NA NA +536.2929954 0 0 NA NA NA NA NA +540.3051274 0 0 NA NA NA NA NA +540.3650678 0 0 NA NA NA NA NA +540.3650749 0 0 NA NA NA NA NA +540.9080222 0 0 NA NA NA NA NA +542.3208926 0 0 NA NA NA NA NA +542.3209641 0 0 NA NA NA NA NA +542.3232675 0 0 NA NA NA NA NA +542.4253758 0 0 NA NA NA NA NA +543.3241345 0 0 NA NA NA NA NA +543.3266164 0 0 NA NA NA NA NA +544.3364685 0 0 NA NA NA NA NA +544.3387588 0 0 NA NA NA NA NA +544.3389638 0 0 NA NA NA NA NA +545.3398194 0 0 NA NA NA NA NA +545.3422452 0 0 NA NA NA NA NA +545.34237 0 0 NA NA NA NA NA +546.2556868 0 0 NA NA NA NA NA +546.3430429 0 0 NA NA NA NA NA +546.3456004 0 0 NA NA NA NA NA +546.3520522 0 0 NA NA NA NA NA +546.3521299 0 0 NA NA NA NA NA +546.35455 0 0 NA NA NA NA NA +546.3991135 0 0 NA NA NA NA NA +546.6129316 0 0 NA NA NA NA NA +547.3554569 0 0 NA NA NA NA NA +547.3579027 0 0 NA NA NA NA NA +547.4025665 0.222688031551273 547.4026884 "Didodecyl 3,3'-thiodipropanoate sulfone product" Antioxidant NA [M+H]+ NA +548.2738639 0 0 NA NA NA NA NA +548.3337029 0 0 NA NA NA NA NA +548.3586826 0 0 NA NA NA NA NA +548.3611401 0 0 NA NA NA NA NA +548.3701658 0 0 NA NA NA NA NA +548.6100192 0 0 NA NA NA NA NA +549.1108116 0 0 NA NA NA NA NA +549.3734833 0 0 NA NA NA NA NA +550.6070808 0 0 NA NA NA NA NA +551.1265115 0 0 NA NA NA NA NA +552.6040835 0 0 NA NA NA NA NA +555.3526824 0 0 NA NA NA NA NA +558.2768745 0 0 NA NA NA NA NA +558.2945521 0 0 NA NA NA NA NA +559.2973047 0 0 NA NA NA NA NA +560.3102664 0 0 NA NA NA NA NA +560.3267218 0 0 NA NA NA NA NA +561.3135445 0 0 NA NA NA NA NA +562.3259452 0 0 NA NA NA NA NA +564.1845966 0 0 NA NA NA NA NA +564.3050441 0 0 NA NA NA NA NA +564.3579984 0 0 NA NA NA NA NA +565.3613057 0 0 NA NA NA NA NA +566.3207666 0 0 NA NA NA NA NA +567.3241392 0 0 NA NA NA NA NA +568.3235271 0 0 NA NA NA NA NA +568.3364427 0 0 NA NA NA NA NA +568.3387609 0 0 NA NA NA NA NA +568.5369739 0 0 NA NA NA NA NA +568.7877813 0 0 NA NA NA NA NA +569.0386232 0 0 NA NA NA NA NA +569.3268044 0 0 NA NA NA NA NA +569.3397365 0 0 NA NA NA NA NA +569.3421194 0 0 NA NA NA NA NA +570.22166 0 0 NA NA NA NA NA +570.3422327 0 0 NA NA NA NA NA +570.351984 0 0 NA NA NA NA NA +570.3544048 0 0 NA NA NA NA NA +571.2249113 0 0 NA NA NA NA NA +571.357732 0 0 NA NA NA NA NA +572.2188811 0 0 NA NA NA NA NA +572.333692 0 0 NA NA NA NA NA +572.3700348 0 0 NA NA NA NA NA +572.4359112 0 0 NA NA NA NA NA +572.5103905 0 0 NA NA NA NA NA +572.7109924 0 0 NA NA NA NA NA +572.9113581 0 0 NA NA NA NA NA +573.1118219 0 0 NA NA NA NA NA +573.3734212 0 0 NA NA NA NA NA +575.2826739 0 0 NA NA NA NA NA +576.2585171 0 0 NA NA NA NA NA +576.2793448 0 0 NA NA NA NA NA +576.8845436 0 0 NA NA NA NA NA +578.3372491 0 0 NA NA NA NA NA +578.8817625 0 0 NA NA NA NA NA +579.2919647 0 0 NA NA NA NA NA +581.3074655 0 0 NA NA NA NA NA +582.2946444 0 0 NA NA NA NA NA +583.2541777 0 0 NA NA NA NA NA +584.2925667 0 0 NA NA NA NA NA +585.2958623 0 0 NA NA NA NA NA +586.3082292 0 0 NA NA NA NA NA +587.3115401 0 0 NA NA NA NA NA +588.3144901 0 0 NA NA NA NA NA +590.243091 0 0 NA NA NA NA NA +590.3207696 0 0 NA NA NA NA NA +590.4253347 0 0 NA NA NA NA NA +591.3167858 0 0 NA NA NA NA NA +591.324063 0 0 NA NA NA NA NA +591.4286909 0 0 NA NA NA NA NA +592.3364144 0 0 NA NA NA NA NA +593.3323985 0 0 NA NA NA NA NA +594.3519497 0 0 NA NA NA NA NA +594.3756219 0 0 NA NA NA NA NA +595.3480399 0 0 NA NA NA NA NA +595.3789423 4.55860932789326 595.3816564 "Triton X-101.8" Detergent NA [M+Na]+ NA +596.288804 0 0 NA NA NA NA NA +596.6232016 0 0 NA NA NA NA NA +598.2639687 0 0 NA NA NA NA NA +599.249097 0 0 NA NA NA NA NA +600.2595041 0 0 NA NA NA NA NA +600.4672095 0 0 NA NA NA NA NA +601.2648214 0 0 NA NA NA NA NA +601.4705557 0 0 NA NA NA NA NA +602.2681658 0 0 NA NA NA NA NA +603.2919988 0 0 NA NA NA NA NA +604.2953287 0 0 NA NA NA NA NA +604.3529925 0 0 NA NA NA NA NA +604.5714918 0 0 NA NA NA NA NA +606.5685768 0 0 NA NA NA NA NA +608.3842703 0 0 NA NA NA NA NA +608.5656315 0 0 NA NA NA NA NA +609.3875761 0 0 NA NA NA NA NA +610.3081852 0 0 NA NA NA NA NA +611.3114823 0 0 NA NA NA NA NA +612.3144169 0 0 NA NA NA NA NA +612.3238127 0 0 NA NA NA NA NA +613.3271008 0 0 NA NA NA NA NA +614.3300439 0 0 NA NA NA NA NA +614.3394803 0 0 NA NA NA NA NA +615.3428743 0 0 NA NA NA NA NA +616.3574416 0 0 NA NA NA NA NA +616.462085 0 0 NA NA NA NA NA +617.0981282 0 0 NA NA NA NA NA +617.4740775 0 0 NA NA NA NA NA +618.245908 0 0 NA NA NA NA NA +619.3088964 0 0 NA NA NA NA NA +620.2457339 0 0 NA NA NA NA NA +621.3024166 0 0 NA NA NA NA NA +622.3634115 0 0 NA NA NA NA NA +625.3189837 0 0 NA NA NA NA NA +626.3524916 0 0 NA NA NA NA NA +630.6808118 0 0 NA NA NA NA NA +633.2544895 0 0 NA NA NA NA NA +634.3081928 0 0 NA NA NA NA NA +634.4514827 0 0 NA NA NA NA NA +635.3114768 0 0 NA NA NA NA NA +635.4548215 0 0 NA NA NA NA NA +636.3237534 0 0 NA NA NA NA NA +637.327064 0 0 NA NA NA NA NA +642.2459361 0 0 NA NA NA NA NA +643.2844343 0 0 NA NA NA NA NA +643.3788903 0 0 NA NA NA NA NA +644.2459458 0 0 NA NA NA NA NA +644.2614742 0 0 NA NA NA NA NA +645.4967235 0 0 NA NA NA NA NA +646.415087 0 0 NA NA NA NA NA +648.3791026 0 0 NA NA NA NA NA +649.3190255 0 0 NA NA NA NA NA +651.3346899 0 0 NA NA NA NA NA +651.3703376 0 0 NA NA NA NA NA +652.2798964 0 0 NA NA NA NA NA +652.4104287 0 0 NA NA NA NA NA +653.4138384 0 0 NA NA NA NA NA +654.2956071 0 0 NA NA NA NA NA +655.2990066 0 0 NA NA NA NA NA +657.8394075 0 0 NA NA NA NA NA +658.0899284 0 0 NA NA NA NA NA +658.2385159 0 0 NA NA NA NA NA +660.4883778 0 0 NA NA NA NA NA +676.6694308 0 0 NA NA NA NA NA +677.0039084 0 0 NA NA NA NA NA +678.295548 0 0 NA NA NA NA NA +678.4776107 0 0 NA NA NA NA NA +679.2988442 0 0 NA NA NA NA NA +680.3111795 0 0 NA NA NA NA NA +681.3144025 0 0 NA NA NA NA NA +681.851629 0 0 NA NA NA NA NA +682.1024943 0 0 NA NA NA NA NA +682.2383615 0 0 NA NA NA NA NA +682.32675 0 0 NA NA NA NA NA +682.3530307 0 0 NA NA NA NA NA +683.3301515 0 0 NA NA NA NA NA +684.2540269 0 0 NA NA NA NA NA +685.0855194 0 0 NA NA NA NA NA +685.1016399 0 0 NA NA NA NA NA +688.2332583 0 0 NA NA NA NA NA +689.5229097 0 0 NA NA NA NA NA +695.3690702 0 0 NA NA NA NA NA +696.4364861 0 0 NA NA NA NA NA +702.2955383 0 0 NA NA NA NA NA +703.9565421 0 0 NA NA NA NA NA +704.1568199 0 0 NA NA NA NA NA +704.3110775 0 0 NA NA NA NA NA +712.2332695 0 0 NA NA NA NA NA +714.2489777 0 0 NA NA NA NA NA +714.3603707 0 0 NA NA NA NA NA +714.5272533 0 0 NA NA NA NA NA +714.6941831 0 0 NA NA NA NA NA +715.3862557 0 0 NA NA NA NA NA +715.6371531 0 0 NA NA NA NA NA +715.8877143 0 0 NA NA NA NA NA +716.1383803 0 0 NA NA NA NA NA +716.3885787 0 0 NA NA NA NA NA +718.2791615 0 0 NA NA NA NA NA +718.780806 0 0 NA NA NA NA NA +722.2829892 0 0 NA NA NA NA NA +722.5039768 0 0 NA NA NA NA NA +723.2863259 0 0 NA NA NA NA NA +726.2258127 0 0 NA NA NA NA NA +746.2829942 0 0 NA NA NA NA NA +746.5616445 0 0 NA NA NA NA NA +747.2864751 0 0 NA NA NA NA NA +748.2986304 0 0 NA NA NA NA NA +748.540529 0 0 NA NA NA NA NA +749.3017865 0 0 NA NA NA NA NA +750.2257317 0 0 NA NA NA NA NA +750.3141426 0 0 NA NA NA NA NA +753.0728203 0 0 NA NA NA NA NA +757.7139079 0 0 NA NA NA NA NA +757.894617 0 0 NA NA NA NA NA +758.048156 0 0 NA NA NA NA NA +758.1454003 0 0 NA NA NA NA NA +758.3825128 0 0 NA NA NA NA NA +758.7168051 0 0 NA NA NA NA NA +776.5717892 0 0 NA NA NA NA NA +777.6928132 0 0 NA NA NA NA NA +780.4443266 0 0 NA NA NA NA NA +782.4413534 0 0 NA NA NA NA NA +784.4384265 0 0 NA NA NA NA NA +786.4354241 0 0 NA NA NA NA NA +790.2703423 0 0 NA NA NA NA NA +791.2738047 0 0 NA NA NA NA NA +791.5970152 0 0 NA NA NA NA NA +791.7974592 0 0 NA NA NA NA NA +791.9980238 0 0 NA NA NA NA NA +792.1986115 0 0 NA NA NA NA NA +792.3990567 0 0 NA NA NA NA NA +792.5667411 0 0 NA NA NA NA NA +792.5994702 0 0 NA NA NA NA NA +793.4070546 0 0 NA NA NA NA NA +793.7413456 0 0 NA NA NA NA NA +794.0755819 0 0 NA NA NA NA NA +794.9965148 0 0 NA NA NA NA NA +795.1973375 0 0 NA NA NA NA NA +795.3979973 0 0 NA NA NA NA NA +814.2704823 0 0 NA NA NA NA NA +816.2859923 0 0 NA NA NA NA NA +817.2893297 0 0 NA NA NA NA NA +818.3016212 0 0 NA NA NA NA NA +819.1655463 0 0 NA NA NA NA NA +829.569898 0 0 NA NA NA NA NA +829.6951473 0 0 NA NA NA NA NA +829.8206516 0 0 NA NA NA NA NA +831.0390949 0 0 NA NA NA NA NA +831.2399669 0 0 NA NA NA NA NA +831.4404614 0 0 NA NA NA NA NA +831.6409029 0 0 NA NA NA NA NA +831.8413453 0 0 NA NA NA NA NA +832.0418117 0 0 NA NA NA NA NA +834.8399728 0 0 NA NA NA NA NA +835.0402188 0 0 NA NA NA NA NA +837.8344488 0 0 NA NA NA NA NA +838.0350912 0 0 NA NA NA NA NA +838.2353647 0 0 NA NA NA NA NA +857.0304672 0 0 NA NA NA NA NA +857.2311787 0 0 NA NA NA NA NA +857.4311719 0 0 NA NA NA NA NA +857.6316227 0 0 NA NA NA NA NA +858.2576325 0 0 NA NA NA NA NA +876.44905 0 0 NA NA NA NA NA +876.7833256 0 0 NA NA NA NA NA +877.1176618 0 0 NA NA NA NA NA +879.4429933 0 0 NA NA NA NA NA +879.6938983 0 0 NA NA NA NA NA +879.9444599 0 0 NA NA NA NA NA +880.1948978 0 0 NA NA NA NA NA +880.445495 0 0 NA NA NA NA NA +882.2576136 0 0 NA NA NA NA NA +884.2422621 0 0 NA NA NA NA NA +884.2732345 0 0 NA NA NA NA NA +884.442837 0 0 NA NA NA NA NA +884.6431773 0 0 NA NA NA NA NA +886.2887389 0 0 NA NA NA NA NA +909.1341685 0 0 NA NA NA NA NA +926.2449935 0 0 NA NA NA NA NA +942.4664296 0 0 NA NA NA NA NA +947.7922402 0 0 NA NA NA NA NA +947.9358059 0 0 NA NA NA NA NA +948.0791049 0 0 NA NA NA NA NA +948.2223191 0 0 NA NA NA NA NA +948.3652831 0 0 NA NA NA NA NA +948.5086494 0 0 NA NA NA NA NA +952.2605455 0 0 NA NA NA NA NA +953.5125834 0 0 NA NA NA NA NA +953.84687 0 0 NA NA NA NA NA +954.1810923 0 0 NA NA NA NA NA +954.51509 0 0 NA NA NA NA NA +954.8484581 0 0 NA NA NA NA NA +979.7195025 0 0 NA NA NA NA NA +979.831077 0 0 NA NA NA NA NA +979.9422846 0 0 NA NA NA NA NA +989.2441636 0 0 NA NA NA NA NA +989.4949009 0 0 NA NA NA NA NA +989.7454641 0 0 NA NA NA NA NA +989.9961646 0 0 NA NA NA NA NA +990.2464519 0 0 NA NA NA NA NA +990.4971556 0 0 NA NA NA NA NA +991.6705315 0 0 NA NA NA NA NA +992.6739044 0 0 NA NA NA NA NA +993.4937177 0 0 NA NA NA NA NA +993.7446424 0 0 NA NA NA NA NA +993.9955766 0 0 NA NA NA NA NA +994.245866 0 0 NA NA NA NA NA
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/outTab_test03.tabular Tue Jan 21 15:49:00 2020 -0500 @@ -0,0 +1,865 @@ +_MESURED_MONOISOTOPIC_MASS_ _PPM_ERROR_ _COMPUTED_MONOISOTOPIC_MASS_ _ANNOTATION_NAME_ _ANNOTATION_TYPE_ _ANNOTATION_IN_NEG_MODE_ _ANNOTATION_IN_POS_MODE_ _ANNOTATION_FORMULA_ +44.9981010714674 2.27787390043874 44.9982036 "Formic acid" unknown [M-H]- NA NA +44.9981024029652 2.24898372588555 44.9982036 "Formic acid" unknown [M-H]- NA NA +44.998112256197 2.02897400406895 44.9982036 "Formic acid" unknown [M-H]- NA NA +57.034452592233 0 0 NA NA NA NA NA +59.0137157156687 2.33674491307088 59.0138536 "Acetic Acid" Solvent [M-H]- NA NA +59.0137129234658 2.38419162309737 59.0138536 "Acetic Acid" Solvent [M-H]- NA NA +61.9882231262141 0 0 NA NA NA NA NA +71.0137007829942 0 0 NA NA NA NA NA +71.0136946160437 0 0 NA NA NA NA NA +72.9929608377945 0 0 NA NA NA NA NA +73.0293713662007 0 0 NA NA NA NA NA +74.0246025925501 0 0 NA NA NA NA NA +75.0086106690331 0 0 NA NA NA NA NA +78.9187053591132 0 0 NA NA NA NA NA +78.9589162539509 1.77687342552627 78.9590566 "Phosphoric acid" unknown [M-H3O]- NA NA +79.9572959941509 0.870464654095999 79.9573656 "Sulphuric acid" unknown [M-H2O]- NA NA +79.9572310694573 1.68214929658035 79.9573656 "Sulphuric acid" unknown [M-H2O]- NA NA +79.9572880455522 0.970518159092524 79.9573656 "Sulphuric acid" unknown [M-H2O]- NA NA +80.9166655796872 0 0 NA NA NA NA NA +80.9651104476057 0 0 NA NA NA NA NA +80.9651013882625 0 0 NA NA NA NA NA +81.9530797119079 0 0 NA NA NA NA NA +83.0136891059481 0 0 NA NA NA NA NA +85.0294297586598 0 0 NA NA NA NA NA +85.0293725062826 0 0 NA NA NA NA NA +87.0086460018205 0 0 NA NA NA NA NA +87.0086526449711 0 0 NA NA NA NA NA +89.0243383657739 0 0 NA NA NA NA NA +92.0505198760292 0 0 NA NA NA NA NA +92.9279108951961 0 0 NA NA NA NA NA +93.0345323486836 0 0 NA NA NA NA NA +93.0345445892518 0 0 NA NA NA NA NA +93.0345350324757 0 0 NA NA NA NA NA +93.0345395431159 0 0 NA NA NA NA NA 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NA NA +103.003597070732 0 0 NA NA NA NA NA +103.039999368825 0 0 NA NA NA NA NA +105.019241112063 0 0 NA NA NA NA NA +106.980769947197 0 0 NA NA NA NA NA +107.050206758777 0 0 NA NA NA NA NA +107.050212434993 0 0 NA NA NA NA NA +107.0502067679 0 0 NA NA NA NA NA +107.050200728478 0 0 NA NA NA NA NA +107.050199341515 0 0 NA NA NA NA NA +107.050229980545 0 0 NA NA NA NA NA +108.021673428965 0 0 NA NA NA NA NA +108.045433551196 0 0 NA NA NA NA NA +108.053580802204 0 0 NA NA NA NA NA +109.029474109318 0 0 NA NA NA NA NA +109.029460233683 0 0 NA NA NA NA NA +109.029477135144 0 0 NA NA NA NA NA +110.035946963243 0 0 NA NA NA NA NA +111.008717601833 0 0 NA NA NA NA NA +111.008705198638 0 0 NA NA NA NA NA +111.008712089693 0 0 NA NA NA NA NA +111.008751926874 0 0 NA NA NA NA NA +111.081522302861 0 0 NA NA NA NA NA +112.012115281508 0 0 NA NA NA NA NA +112.040367993173 0 0 NA NA NA NA NA +113.013320708727 0 0 NA NA NA NA NA +113.024425631022 0 0 NA NA NA NA NA +113.024420419816 0 0 NA NA NA NA NA +113.024424577677 0 0 NA NA NA NA NA +113.024354872809 0 0 NA NA NA NA NA +113.024422900674 0 0 NA NA NA NA NA +113.024425085491 0 0 NA NA NA NA NA +113.024426771467 0 0 NA NA NA NA NA +113.024426567552 0 0 NA NA NA NA NA +113.024404024328 0 0 NA NA NA NA NA +113.024426228232 0 0 NA NA NA NA NA +113.024414634866 0 0 NA NA NA NA NA +113.024429189485 0 0 NA NA NA NA NA +113.024411992624 0 0 NA NA NA NA NA +113.060797670347 0 0 NA NA NA NA NA +113.097188064596 0 0 NA NA NA NA NA +113.98907906808 0 0 NA NA NA NA NA +114.027833326376 0 0 NA NA NA NA NA +114.027823412878 0 0 NA NA NA NA NA +115.003644718697 0 0 NA NA NA NA NA +115.040003616818 0 0 NA NA NA NA NA +115.07645091742 0 0 NA NA NA NA NA +116.035280917937 0 0 NA NA NA NA NA +116.035328584945 0 0 NA NA NA NA NA +116.035321003008 0 0 NA NA NA NA NA +116.071688839875 0 0 NA NA NA NA NA +117.019299078529 0 0 NA NA NA NA NA +117.019281920605 0 0 NA NA NA NA NA +117.019326286108 0 0 NA NA NA NA NA +117.055710190728 0 0 NA NA NA NA NA 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