# HG changeset patch # User fgiacomoni # Date 1480944724 18000 # Node ID e3d43b8c987b25f6b491d95d5fbae3bb2a7b2543 Init repository with last tool-bank-golm-lib_search master version diff -r 000000000000 -r e3d43b8c987b MANUAL_INSTALL.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/MANUAL_INSTALL.txt Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,55 @@ +## ****** MON_MODULE environnemnt : ****** ## +# version 1.0 XX.XX.2016 G Cretin / F Giacomoni / Y Guitton + +## --- PERL compilator / libraries : --- ## +$ perl -v +This is perl, v5.18.2 built for x86_64-linux-gnu-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 SOAP::Lite +trace => [qw (debug)] ;' +$ perl -e 'use Excel::Writer::XLSX ;' +$ perl -e 'use JSON ;' +$ perl -e 'use HTML::Template ;' + + +# libs pfem PERL : +use lib::golm_ws_api qw( :ALL ) ; +use lib::msp qw( :ALL ) ; +use lib::output qw( :ALL ) ; +-- + +## --- R bin and Packages : --- ## + +No interaction with R + +-- + +## --- Binary dependencies --- ## + +NA + +-- + +## --- Config : --- ## +NA + +-- + +## --- XML HELP PART --- ## + +-- + +## --- DATASETS --- ## +-- + +## --- ??? COMMENTS ??? --- ## +-- \ No newline at end of file diff -r 000000000000 -r e3d43b8c987b README.md --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/README.md Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,53 @@ +Golm Metabolome Database search spectrum for Galaxy +=================================================== + +[![bioconda-badge](https://img.shields.io/badge/install%20with-bioconda-brightgreen.svg?style=flat-square)](http://bioconda.github.io) [![Build Status](https://travis-ci.org/workflow4metabolomics/tool-bank-golm-lib_search.svg?branch=master)](https://travis-ci.org/workflow4metabolomics/tool-bank-golm-lib_search) + +Our project +----------- +The [Workflow4Metabolomics](http://workflow4metabolomics.org), W4M in short, is a French infrastructure offering software tool processing, analyzing and annotating metabolomics data. It is based on the Galaxy platform. + + +Golm Metabolome Database search spectrum +---------------------------------------- + +Tool using the Golm Library Search WS. + + +Galaxy +------ +Galaxy is an open, web-based platform for data intensive biomedical research. Whether on the free public server or your own instance, you can perform, reproduce, and share complete analyses. + +Homepage: [https://galaxyproject.org/](https://galaxyproject.org/) + + +Dependencies using Conda +------------------------ +[![bioconda-badge](https://img.shields.io/badge/install%20with-bioconda-brightgreen.svg?style=flat-square)](http://bioconda.github.io) + + +[Conda](http://conda.pydata.org/) is package manager that among many other things can be used to manage Python packages. + +``` +#To install miniconda2 +#http://conda.pydata.org/miniconda.html +#To install the tool dependencies using conda: +conda install perl-soap-lite perl-list-moreutils perl-json perl-html-template +#To set an environment: +conda create -n tool-bank-golm-lib_search perl-soap-lite perl-list-moreutils perl-json perl-html-template` +#To activate the environment: +. activate tool-bank-golm-lib_search +``` + + +Travis +------ +[![Build Status](https://travis-ci.org/workflow4metabolomics/tool-bank-golm-lib_search.svg?branch=master)](https://travis-ci.org/workflow4metabolomics/tool-bank-golm-lib_search) + +Test and Deploy with Confidence. Easily sync your GitHub projects with Travis CI and you'll be testing your code in minutes! + +Historic contributors +--------------------- + - Yann Guitton @yguitton - [LABERCA - Laboratory of Food Contaminants and Residue Analysis](http://www.laberca.org/) - Ecole Nationale Vétérinaire, Agroalimentaire et de l'Alimentation Nantes-Atlantique - France + - Gabriel Cretin - [French Metabolomics and Fluxomics Infrastructure (MetaboHUB)](http://www.metabohub.fr/en) - [La plateforme "Exploration du Métabolisme" (PFEM, Clermont-Ferrand)](http://www6.clermont.inra.fr/plateforme_exploration_metabolisme) + - Franck Giacomoni @fgiacomoni - [French Metabolomics and Fluxomics Infrastructure (MetaboHUB)](http://www.metabohub.fr/en) - [La plateforme "Exploration du Métabolisme" (PFEM, Clermont-Ferrand)](http://www6.clermont.inra.fr/plateforme_exploration_metabolisme) diff -r 000000000000 -r e3d43b8c987b conf_golm.cfg --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/conf_golm.cfg Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,21 @@ +## Conf file for golm_ws_lib_search.pl script +# +## Version of +VERSION=2016-06-24 +# +## WEB-SERVICE URLS +WS_URL=http://gmd.mpimp-golm.mpg.de +WS_PROXY=http://gmd.mpimp-golm.mpg.de/webservices/wsLibrarySearch.asmx +# +##REFERENCE TO GOLM DESCRIPTION WEBSITES URLS +METABOLITE_REF=http://gmd.mpimp-golm.mpg.de/Metabolites/ +ANALYTE_REF=http://gmd.mpimp-golm.mpg.de/Analytes/ +SPECTRUM_REF=http://gmd.mpimp-golm.mpg.de/Spectrums/ +# +## DEFAULT SEARCH VALUES +RI=1500 +RI_WINDOW=3000 +GC_COLUMN=VAR5 +# +## DEFAULT NUMBER OF ENTRIES VIEW +DEFAULT_ENTRIES=10 \ No newline at end of file diff -r 000000000000 -r e3d43b8c987b golm_out.tmpl --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/golm_out.tmpl Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,11 @@ + Golm Search Results

Visualization of Golm Database Results

Table Help
NAMESRETENTION INFOSDISTANCE SCORESIDs
N° SpectresSpectrumAnalyteRetention IndexRI DiscrepancyDot productEuclideanJaccardHammings12 Gower-LegendreSpectrum idMetabolite idAnalyte id
N° SpectreSpectrumAnalyteRetention IndexRI DiscrepancyDot productEuclideanJaccardHammings12 Gower-LegendreSpectrum idMetabolite idAnalyte id
print
copy
export


What can the table do ?

  • filter_list By default, the spectra numbers (N° Spectra) are ordered by ascending values. You can manage your data ordering as you wish. You can even order data according to multiple columns: SHIFT + LEFT CLICK on column headers. This will order by the first column clicked, then the second, etc. You can sort data specifically by clicking on any entry in boxes under each columns.
  • delete_sweep You can delete multiple entries that are selected: Select wanted entries and click on the button DELETE SELECTED ROWS.
  • remove_red_eye You have the possibility to toggle columns by clicking on SHOW MORE.
  • save You can print, copy, or export to excel and csv the table on its actual state, with the three buttons right above the table.

Distances scores

S12Gower-Legendre Distance The distance measure S12GowLeg = sqrt(1 - s12) is derived from the S12 coefficient of Gower & Legendre defined as s12 = a / sqrt((a + b)(a + c)), with "a" representing the number of positions at which both spectra are in "on-state" and "b" respectively "c" representing the number of positions at which only the query spectrum or the hit spectrum are in "on-state".
Hamming Distance In information theory, the Hamming distance between two strings of equal length is the number of positions for which the corresponding symbols are different. Put another way, it measures the minimum number of substitutions required to change one into the other, or the number of errors that transformed one string into the other.
Jaccard DistanceNumber of matches (a mass with appropriate intensity in both spectra) divided by the sum of matches and mismatches (a mass where only one of both spectra has a intensity). The jaccard distance is a binary distance.
Dotproduct DistanceThe Dotproduct distance is summing the multiplied intensities over all matching peaks within both spectra. Here, to satisfy the conditions of a metric I) non-negativity, II) identity of indiscernibles, III) symmetry and IV) subadditivity / triangle inequality, we use 1-Dotproduct. Both spectra are normalised prior to the spectral vector norm in that way, that the absolute value of the squared intensities is equal to 1.
Euclidean DistanceThe Euclid is the square root of the sum of the squared differences over all matching peaks.


+ + \ No newline at end of file diff -r 000000000000 -r e3d43b8c987b golm_ws_lib_search.pl --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/golm_ws_lib_search.pl Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,375 @@ +#!perl + +## script : XXX.pl +#============================================================================= +# Included modules and versions +#============================================================================= +## Perl modules +use strict ; +use warnings ; +use Carp qw (cluck croak carp) ; + +use Data::Dumper ; +use Getopt::Long ; +use FindBin ; ## Allows you to locate the directory of original perl script + +## Specific Perl Modules (PFEM) +use lib $FindBin::Bin ; +my $binPath = $FindBin::Bin ; +use JSON ; + +## Dedicate Perl Modules PFEM +use lib::golm_ws_api qw( :ALL ) ; +use lib::msp qw( :ALL ) ; +use lib::output qw( :ALL ) ; +use lib::conf qw( :ALL ) ; + +## Initialized values +my ($OptHelp,$ri,$riWindow,$gcColumn,$inputFile,$inputMasses) = (undef,undef,undef,undef,undef,undef) ; +my ($maxHits,$mzRes,$maxIons,$threshold,$relative,$noise_threshold) = (undef,undef,undef,undef,undef,undef) ; +my ($JaccardDistanceThreshold,$s12GowerLegendreDistanceThreshold) = (undef,undef,undef,undef,undef) ; +my ($DotproductDistanceThreshold,$HammingDistanceThreshold,$EuclideanDistanceThreshold) = (undef,undef,undef) ; +my ($excel_file,$html_file,$html_template,$json_file,$csv_file) = (undef,undef,undef,undef,undef) ; +my (@hits, @ojson) = ( () , () ) ; +my $encoded_spectra ; + +## if you put no arguments, function help is started +if (!@ARGV){ &help ; } + +#============================================================================= +# Manage EXCEPTIONS +#============================================================================= +&GetOptions ( + "help|h" => \$OptHelp, # HELP + "inputFile:s" => \$inputFile, + "inputMasses:s" => \$inputMasses, + "ri:i" => \$ri, + "riWindow:i" => \$riWindow, + "gcColumn:s" => \$gcColumn, + "maxHits:i" => \$maxHits, + "mzRes:i" => \$mzRes, + "maxIons:i" => \$maxIons, + #"noiseThreshold:f" => \$noise_threshold, + "JaccardDistanceThreshold:f" => \$JaccardDistanceThreshold, + "s12GowerLegendreDistanceThreshold:f" => \$s12GowerLegendreDistanceThreshold, + "DotproductDistanceThreshold:f" => \$DotproductDistanceThreshold, + "HammingDistanceThreshold:f" => \$HammingDistanceThreshold, + "EuclideanDistanceThreshold:f" => \$EuclideanDistanceThreshold, + "relative:s" => \$relative, + "output_xls:s" => \$excel_file, + "output_html:s" => \$html_file, + "output_json:s" => \$json_file, + "output_tabular:s" => \$csv_file, + ) ; + + die "maxHits must be >= 0\n" unless ($maxHits >= 0) ; + die "mzRes must be >= 0 \n" unless ($mzRes >= 0) ; + die "maxIons must be >= 0\n" unless ($maxIons >= 0) ; + #die "noiseThreshold must be > 0\n" unless ($noise_threshold > 0) ; + +## if you put the option -help or -h function help is started +if(defined($OptHelp)){ &help ; } + +if( (!defined ($inputFile)) and (!defined($inputMasses) )){ warn "The input data is not defined (File or mass/intensity list AS string)\n" ; &help ; } + +#============================================================================= +# MAIN SCRIPT +#============================================================================= + +## Create module objects ### + +my $oapi = lib::golm_ws_api->new() ; +my $omsp = lib::msp->new() ; +my $o_output = lib::output->new() ; +my $oConf = lib::conf->new() ; + + +## -------------- Conf file ------------------------ : +my ( $CONF ) = ( undef ) ; +foreach my $conf ( <$binPath/*.cfg> ) { + $CONF = $oConf->as_conf($conf) ; +} + +## -------------- HTML template file ------------------------ : +$html_template = <$binPath/golm_out.tmpl> ; +$CONF->{'HTML_TEMPLATE'} = $html_template ; + + +## -------------- Retrieve values from conf file ------------------------ : +my $ws_url = $CONF->{'WS_URL'} ; +my $ws_proxy = $CONF->{'WS_PROXY'} ; +my $default_ri = $CONF->{'RI'} ; +my $default_ri_window = $CONF->{'RI_WINDOW'} ; +my $default_gc_column = $CONF->{'GC_COLUMN'} ; +my $default_entries = $CONF->{'DEFAULT_ENTRIES'} ; +my $analyte_ref = $CONF->{'ANALYTE_REF'} ; +my $metabolite_ref = $CONF->{'METABOLITE_REF'} ; +my $spectrum_ref = $CONF->{'SPECTRUM_REF'} ; + +############# -------------- Test the Golm web service -------------- ############# : + +$oapi->test_query_golm($ws_url, $ws_proxy) ; + +############# -------------- Parse the .msp file -------------- ############# : + + +my $ref_mzs_res ; +my $ref_ints_res ; + +## Case when masses are entered manually +if (defined $inputMasses && !defined $inputFile) { + + ## Retrieve masses from msp file + $ref_mzs_res = $omsp->get_masses_from_string($inputMasses, $mzRes) ; + + ## Retrieve intensities from msp file + $ref_ints_res = $omsp->get_intensities_from_string($inputMasses) ; + + ## Sorting intensities + my ($mzs_res_sorted, $ints_res_sorted) = $omsp->sorting_descending_intensities($ref_mzs_res, $ref_ints_res) ; + + #************************ + # Noise threshold: uncomment if it is not managed in MetaMS + #************************ + + ## Apply noise threshold + #my ($mzs_res_noise_threshold, $ints_res_noise_threshold) = $omsp->keep_ions_above_threshold($mzs_res_sorted, $ints_res_sorted) ; + + #************************ + + ## Keep a limited number of ions according to $maxIons + if($maxIons > 0){ + + ## To uncomment if "Apply noise threshold is used" + #$ref_mzs_res = $omsp->keep_only_max_masses( $mzs_res_noise_threshold, $maxIons ) ; + #$ref_ints_res = $omsp->keep_only_max_intensities( $ints_res_noise_threshold, $maxIons ) ; + + ## To uncomment if "Apply noise threshold is used" + $ref_mzs_res = $omsp->keep_only_max_masses( $mzs_res_sorted, $maxIons ) ; + $ref_ints_res = $omsp->keep_only_max_intensities( $ints_res_sorted, $maxIons ) ; + } + + ## Remove redundant masses + my ($uniq_masses , $uniq_intensities) = $omsp->remove_redundants($ref_mzs_res, $ref_ints_res) ; + + ## Relative intensity + my $relative_ints_res = undef ; + if ($relative eq "true") { + my @relative_ints = map { ($_ * 100)/@$ints_res_sorted[0] } @$ints_res_sorted ; + $relative_ints_res = \@relative_ints ; + } + + ## Encode spectra + if (defined $relative_ints_res) { + $encoded_spectra = $omsp->encode_spectrum_for_query($mzs_res_sorted, $relative_ints_res) ; + } + else { $encoded_spectra = $omsp->encode_spectrum_for_query($mzs_res_sorted, $ints_res_sorted) ; } + +} +## Case with the msp file +elsif (defined $inputFile and -e $inputFile and !defined $inputMasses and defined $mzRes and defined $maxIons and defined $maxHits) { + + unless (-f $inputFile) { croak "$inputFile is not a file" ; } + unless (-s $inputFile) { croak "$inputFile is empty" ; } + + ## Get masses and their intensities + $ref_mzs_res = $omsp->get_mzs($inputFile, $mzRes) ; + $ref_ints_res = $omsp->get_intensities($inputFile, $maxIons) ; + + ## Sorting intensities + my ($mzs_res_sorted, $ints_res_sorted) = $omsp->sorting_descending_intensities($ref_mzs_res, $ref_ints_res) ; + + #************************ + # Noise threshold: uncomment if it is not managed in MetaMS + #************************ + + ## Apply noise threshold if exists + #my ($mzs_res_noise_threshold, $ints_res_noise_threshold) = $omsp->keep_ions_above_threshold($mzs_res_sorted, $ints_res_sorted) ; + + #************************ + + + ## Keep only $maxIons ions + if($maxIons > 0){ + + ## To uncomment if "Apply noise threshold is used" + #$ref_mzs_res = $omsp->keep_only_max_masses( $mzs_res_noise_threshold, $maxIons ) ; + #$ref_ints_res = $omsp->keep_only_max_intensities( $ints_res_noise_threshold, $maxIons ) ; + + ## To uncomment if "Apply noise threshold is used" + $mzs_res_sorted = $omsp->keep_only_max_masses( $mzs_res_sorted, $maxIons ) ; + $ints_res_sorted = $omsp->keep_only_max_intensities( $ints_res_sorted, $maxIons ) ; + } + + ## Remove redundant masses + my ($uniq_masses , $uniq_intensities) = (undef,undef) ; + my @uniq_total_masses = () ; + my @uniq_total_intensities = () ; + + for (my $i=0 ; $i<@$mzs_res_sorted && $i<@$ints_res_sorted ; $i++) { + + ($uniq_masses , $uniq_intensities) = $omsp->remove_redundants(@$mzs_res_sorted[$i], @$ints_res_sorted[$i]) ; + push (@uniq_total_masses , $uniq_masses) ; + push (@uniq_total_intensities, $uniq_intensities) ; + } + + ## Relative intensity + my $relative_ints_res = undef ; + if ($relative eq "true") { + $relative_ints_res = $omsp->apply_relative_intensity(\@uniq_total_intensities) ; + } + + ## Encode spectra + if (defined $relative_ints_res) { + $encoded_spectra = $omsp->encode_spectrum_for_query(\@uniq_total_masses, $relative_ints_res) ; + } + else { $encoded_spectra = $omsp->encode_spectrum_for_query(\@uniq_total_masses, \@uniq_total_intensities) ; } + +} +elsif (!defined $maxHits or !defined $maxIons or !defined $mzRes) { croak "Parameters mzRes or maxIons or maxHits are undefined\n"; } +elsif (!-f $inputFile) { croak "$inputFile does not exist" ; } + +############# -------------- Send queries to Golm -------------- ############# : + +my $limited_hits ; +foreach my $spectrum (@$encoded_spectra){ + ($limited_hits) = $oapi->LibrarySearch ($ri, $riWindow, $gcColumn, $spectrum, $maxHits, $JaccardDistanceThreshold, + $s12GowerLegendreDistanceThreshold, + $DotproductDistanceThreshold, + $HammingDistanceThreshold, + $EuclideanDistanceThreshold, + $ws_url, $ws_proxy, + $default_ri, $default_ri_window, $default_gc_column) ; + push (@hits , $limited_hits) ; +} + + +############# -------------- Build outputs -------------- ############# : + +my $jsons_obj = $o_output->build_json_res_object(\@hits) ; +#$o_output->write_json_skel(\$json_file, $jsons_obj) ; + +# Build the ajax data source for html view +#my $ajax = $o_output->write_ajax_data_source($jsons_obj) ; + + +my $tbody_entries = $o_output->add_entries_to_tbody_object($jsons_obj,$analyte_ref,$metabolite_ref,$spectrum_ref) ; +$o_output->write_html_body($jsons_obj, $tbody_entries, $html_file, $html_template, $default_entries, $jsons_obj) ; +$o_output->excel_like_output($excel_file, $jsons_obj) ; +$o_output->write_csv($csv_file , $jsons_obj) ; + + +#==================================================================================== +# Help subroutine called with -h option +# number of arguments : 0 +# Argument(s) : +# Return : 1 +#==================================================================================== +sub help { + print STDERR " +golm_ws_lib_search.pl + +# golm_ws_lib_search.pl is a script to use SOAP Golm webservice and send specific queries about spectra searches. +# Input : a list of masses (m/z) and their intensities. +# Authors : Gabriel Cretin / Franck Giacomoni / Yann Guitton +# Emails : franck.giacomoni\@clermont.inra.fr +# gabriel.cretin\@clermont.inra.fr +# yann.guitton\@oniris-nantes.fr +# Version : 1.2 +# Created : 03/06/2016 +# Updated : 28/11/2016 +USAGE : + golm_ws_lib_search.pl -help OR + + golm_ws_lib_search.pl + -spectraFile [.msp file] + -spectraMasses [masses + intensities of an ion: 'mz1 int1 mz2 int2 mzx intx...'] + -ri [Rentention Index: float or integer] + -riWindow [Retention Index Window: 1500 or the value of your choice] + -gcColumn [AlkaneRetentionIndexGcColumnComposition: 'VAR5' or 'MDN35' or 'None'] + -maxHits [Maximum hits per queried spectra: integer >= 1 (100 for all of them)] + -mzRes [Number of digits after the decimal point for m/z values: integer (0 if none)] + -maxIons [Number of m/z per spectra you want to keep for the queries, default 0 for all detected ions] + -noiseThreshold [Ions having intensity values less than this value are ignored] + -JaccardDistanceThreshold...............[ + -s12GowerLegendreDistanceThreshold......[ Threshold for each score. Hits with greater scores are ignored: 0 (perfect match) < threshlold <= 1 (mismatch) ] + -DotproductDistanceThreshold............[ + -EuclideanDistanceThreshold.............[ + -HammingDistanceThreshold[Threshold for hamming score. Hits with greater scores are ignored: 0 - perfect match to higher values indicating a mismatch] + -relative [Transforms absolute intensities in the msp file into relative intensities: (intensity * 100)/ max(intensitiess), otherwise, leave them absolute: true or false] + -output_xls [name of the xls file in output: string] + -output_html [name of the html file in output: string] + -output_json [name of the json file in output: string] + -output_tabular [name of the csv file in output: string] + +"; + exit(1); +} + +## END of script + +__END__ + +=head1 NAME + + golm_ws_lib_search.pl -- script to send GC-MS spectra queries to Golm Metabolome Database (GMD) + +=head1 USAGE + + golm_ws_lib_search.pl -help OR + + golm_ws_lib_search.pl + -spectraFile [.msp file] + -spectraMasses [masses + intensities of an ion: 'mz1 int1 mz2 int2 mzx intx...'] + -ri [Rentention Index: float or integer] + -riWindow [Retention Index Window: 1500 or the value of your choice] + -gcColumn [AlkaneRetentionIndexGcColumnComposition: 'VAR5' or 'MDN35' or 'None'] + -maxHits [Maximum hits per queried spectra: integer >= 1 (100 for all of them)] + -mzRes [Number of digits after the decimal point for m/z values: integer (0 if none)] + -maxIons [Number of m/z per spectra you want to keep for the queries, default 0 for all detected ions] + -noiseThreshold [Ions having intensity values less than this value are ignored] + -JaccardDistanceThreshold...............[ + -s12GowerLegendreDistanceThreshold......[ Threshold for each score. Hits with greater scores are ignored: 0 (perfect match) < threshlold <= 1 (mismatch) ] + -DotproductDistanceThreshold............[ + -EuclideanDistanceThreshold.............[ + -HammingDistanceThreshold[Threshold for hamming score. Hits with greater scores are ignored: 0 - perfect match to higher values indicating a mismatch] + -relative [Transforms absolute intensities in the msp file into relative intensities: (intensity * 100)/ max(intensitiess), otherwise, leave them absolute: true or false] + -output_xls [name of the xls file in output: string] + -output_html [name of the html file in output: string] + -output_json [name of the json file in output: string] + -output_tabular [name of the csv file in output: string] + +=head1 SYNOPSIS + +This script sends GC-MS EI spectra from an msp file given in argument to Golm Database, and presents results on a web interface. + +=head1 DESCRIPTION + +This main program is a ... + +=over 4 + +=item B + +=item B + +=back + +=head1 AUTHOR + +Gabriel Cretin Egabriel.cretin@clermont.inra.frE +Franck Giacomoni Efranck.giacomoni@clermont.inra.frE + +=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 1.0 : 03 / 06 / 2016 + +version 1.1 : 24 / 06 / 2016 + +version 1.2 : 28 / 11 / 2016 + +=cut \ No newline at end of file diff -r 000000000000 -r e3d43b8c987b golm_ws_lib_search.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/golm_ws_lib_search.xml Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,316 @@ + + + : GC-MS Mass Spectral Database. + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + input_type['choice'] == "YES" + + + input_type['choice'] == "YES" + + + input_type['choice'] == "YES" + + + input_type['choice'] == "NO" + + input_type['choice'] == "NO" + + input_type['choice'] == "NO" + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 10.1093/bioinformatics/btu813 + + + + diff -r 000000000000 -r e3d43b8c987b lib/conf.pm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/lib/conf.pm Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,259 @@ +package lib::conf ; + +use strict; +use warnings ; +use Exporter ; +use Carp ; +use Data::Dumper ; + +use vars qw($VERSION @ISA @EXPORT %EXPORT_TAGS); + +our $VERSION = "1.0" ; +our @ISA = qw(Exporter) ; +our @EXPORT = qw( as_conf get_value_from_conf check_path_and_file ) ; +our %EXPORT_TAGS = ( ALL => [qw( as_conf get_value_from_conf )] ) ; + +=head1 NAME + +conf - A module for manage pfem conf file + +=head1 SYNOPSIS + + use conf ; + my $object = conf->new() ; + +=head1 DESCRIPTION + +This module does manage conf file (extract all or selected fields) + +=head1 METHODS + +Methods are : + +=head2 METHOD new + + ## Description : new + ## Input : $self + ## Ouput : bless $self ; + ## Usage : new() ; + +=cut +## START of SUB +sub new { + ## Variables + my $self={}; + bless($self) ; + return $self ; +} +### END of SUB + +=head2 METHOD as_conf + + ## Description : permet de creer l'object conf a partir d'un fichier de conf de type KEY=VALUE + ## Input : $file + ## Ouput : $oConf (a hash) + ## Usage : my ( $oConf ) = as_conf( $file ) ; + +=cut +## START of SUB +sub as_conf { + ## Retrieve Values + my $self = shift ; + my ( $file, $separator ) = @_ ; + +# if (!defined $separator) { $separator = ';' } ## set separator to ; + + if ( !defined $file ) { croak "Can't create object with an none defined file\n" ; } + + my %Conf = () ; ## Hash devant contenir l'ensemble des parametres locaux + + if (-e $file) { + open (CFG, "<$file") or die "Can't open $file\n" ; + while () { + chomp $_ ; + if ( $_ =~ /^#(.*)/) { next ; } + elsif ($_ =~/^(\w+?)=(.*)/) { ## ALPHANUMERIC OR UNDERSCORE ONLY FOR THE KEY AND ANYTHING ELSE FOR VALUE + + my ($key, $value) = ($1, $2) ; + + if (defined $separator) { + if ( $value=~/$separator/ ) { ## is a list to split + my @tmp = split(/$separator/ , $value) ; + $Conf{$key} = \@tmp ; + } + } + else { + $Conf{$key} = $value ; + } + } + } + close(CFG) ; + } + else { + croak "Can't create object with an none existing file\n" ; + } + + return ( \%Conf ) ; +} +## END of SUB + +=head2 METHOD as_conf_list + + ## Description : permet de charger une liste txt en array + ## Input : $file + ## Output : elements + ## Usage : my ( elements ) = as_conf_list( $conf_file ) ; + +=cut +## START of SUB +sub as_conf_list { + ## Retrieve Values + my $self = shift ; + my ( $file ) = @_ ; + + my @elements = () ; + if ( !defined $file ) { croak "Can't create object with an none defined file\n" ; } + + if (-e $file) { + open (CFG, "<$file") or die "Can't open $file\n" ; + while () { + chomp $_ ; + if ( $_ =~ /^#(.*)/) { next ; } + elsif ($_ =~/^(.*)/) { if (defined $1) { push (@elements, $1) ; } } + } + } + else { + croak "Can't create object with an none existing file\n" ; + } + return(\@elements) ; +} +## END of SUB + +=head2 METHOD get_value_from_conf + + ## Description : permet de retourner une valeur du hash de conf a partir d'une key + ## Input : $oConf, $Key + ## Ouput : $Value + ## Usage : my ( $Value ) = get_value_from_conf( $oConf, $Key ) ; + +=cut +## START of SUB +sub get_value_from_conf { + ## Retrieve Values + my $self = shift ; + my ( $oConf, $Key ) = @_ ; + + my $Value = undef ; + + if ( defined $oConf ) { + if ( defined $oConf->{$Key} ) { + $Value = $oConf->{$Key} ; + } + } + else { + croak "Can't manage value with undefined object\n" ; + } + return($Value) ; +} +## END of SUB + +=head2 METHOD get_value_from_conf + + ## Description : permet de retourner une valeur du hash de conf a partir d'une key + ## Input : $oConf, $Key + ## Ouput : $Value + ## Usage : my ( $Value ) = get_value_from_conf( $oConf, $Key ) ; + +=cut +## START of SUB +sub split_value_from_conf { + ## Retrieve Values + my $self = shift ; + my ( $oConf, $Key, $sep ) = @_ ; + + my $value = undef ; + my @values = () ; + + if ( defined $oConf ) { + if ( defined $oConf->{$Key} ) { + $value = $oConf->{$Key} ; + @values = split ( /$sep/, $value) ; + } + } + else { + croak "Can't manage value with undefined object\n" ; + } + return(\@values) ; +} +## END of SUB + + +=head2 METHOD check_path_and_file + + ## Description : permet de verifier les path et la presence des exe decrits dans le file conf. Bloque le script en cas de probleme + ## Input : $oConfs + ## Ouput : NA + ## Usage : &get_value_from_conf( $oConf ) ; + +=cut +## START of SUB +sub check_path_and_file { + + my $self = shift ; + my ( $oConfs ) = @_ ; + + foreach my $conf ( keys %{ $oConfs } ) { + if ( $conf =~ /^FILE/ ) { + if ( -e $oConfs->{$conf} ) { + if ( -s $oConfs->{$conf} ) { next ; } + else { carp "[Warning] : The size of file $oConfs->{$conf} is null\n" ; } + } + else { + carp "[Warning] : The file $oConfs->{$conf} doesn't exist\n" ; + } + } + elsif ( $conf =~ /^PATH/ ) { + if ( -d $oConfs->{$conf} ) { next ; } + else { carp "[Warning] : The dir $oConfs->{$conf} doesn't exist\n" ; } + } + else { next ; } + } + return ; +} +## END of SUB + +1 ; + + +__END__ + +=head1 SUPPORT + +You can find documentation for this module with the perldoc command. + + perldoc conf.pm + + +=head1 Exports + +=over 4 + +=item :ALL is as_conf get_value_from_conf + +=back + +=head1 AUTHOR + +Franck Giacomoni Efranck.giacomoni@clermont.inra.frE + +=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 : 10 / 02 / 2013 + +version 2 : ?? + +=cut \ No newline at end of file diff -r 000000000000 -r e3d43b8c987b lib/golm_ws_api.pm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/lib/golm_ws_api.pm Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,338 @@ +package lib::golm_ws_api ; + +use strict; +use warnings ; +use Exporter ; +use Carp ; + +use Data::Dumper ; +#use SOAP::Lite +trace => [qw (debug)]; +use SOAP::Lite ; +use JSON ; + +use vars qw($VERSION @ISA @EXPORT %EXPORT_TAGS); + +our $VERSION = "1.0"; +our @ISA = qw(Exporter); +our @EXPORT = qw( connectWSlibrarySearchGolm LibrarySearch test_query_golm filter_scores_golm_results filter_replica_results); +our %EXPORT_TAGS = ( ALL => [qw( connectWSlibrarySearchGolm LibrarySearch test_query_golm filter_scores_golm_results filter_replica_results)] ); + +=head1 NAME + +My::Module - An example module + +=head1 SYNOPSIS + + use My::Module; + my $object = My::Module->new(); + print $object->as_string; + +=head1 DESCRIPTION + +This module does not really exist, it +was made for the sole purpose of +demonstrating how POD works. + +=head1 METHODS + +Methods are : + +=head2 METHOD new + + ## Description : new + ## Input : $self + ## Ouput : bless $self ; + ## Usage : new() ; + +=cut + +sub new { + ## Variables + my $self={}; + bless($self) ; + return $self ; +} +### END of SUB + +=head2 METHOD connectWSlibrarySearchGolm + + ## Description : create a soap object throught the webservice LibrarySearch of Golm. + ## Input : $ws_url, $ws_proxy + ## Ouput : $soap ; + ## Usage : my $soap = connectWSlibrarySearchGolm($ws_url, $ws_proxy) ; + +=cut + +sub connectWSlibrarySearchGolm() { + ## Retrieve Values + my $self = shift ; + my ($ws_url, $ws_proxy) = @_ ; + + my $osoap = SOAP::Lite + -> soapversion('1.2') + -> envprefix('soap12') + -> readable(1) + -> uri( $ws_url ) + -> proxy( $ws_proxy."/" ) + -> on_fault(sub { my($soap, $res) = @_; + eval { die ref $res ? $res->faultstring : $soap->transport->status, "\n"}; + return ref $res ? $res : new SOAP::SOM ; + }); + + return ($osoap); +} +### END of SUB + + + + + +=head2 METHOD test_query_golm + + ## Description : send a test request (default given on ws website) to golm database. + ## Input : $ws_url, $ws_proxy + ## Ouput : $soap ; + ## Usage : my $soap = test_query_golm($ws_url, $ws_proxy) ; + +=cut + +sub test_query_golm() { + ## Retrieve Values + my $self = shift ; + my ($ws_url, $ws_proxy) = @_ ; + + my $soap = SOAP::Lite + -> uri($ws_url) + -> on_action( sub { join '/', $ws_proxy, $_[1] } ) + -> proxy($ws_proxy, timeout => 500); + + # Setting Content-Type myself + my $http_request = $soap + ->{'_transport'} + ->{'_proxy'} + ->{'_http_request'}; + $http_request->content_type("text/xml; charset=utf-8"); + + my $method = SOAP::Data->name('LibrarySearch') + ->attr({xmlns => $ws_proxy."/"}); + + my @params = ( + SOAP::Data->name('ri' => 1898), + SOAP::Data->name('riWindow' => 5), + SOAP::Data->name('AlkaneRetentionIndexGcColumnComposition' => 'VAR5'), + SOAP::Data->name('spectrum' => "70 3 71 3 72 16 73 999 74 87 75 78 76 4 77 5 81 1 82 6 83 13 84 4 85 3 86 4 87 5 88 4 89 52 90 4 91 2 97 2 98 1 99 4 100 12 101 16 102 9 103 116 104 11 105 26 106 2 107 1 111 1 112 1 113 4 114 11 115 7 116 5 117 93 118 9 119 8 126 1 127 3 128 3 129 101 130 19 131 25 132 4 133 60 134 8 135 4 140 1 141 1 142 4 143 13 144 2 145 6 146 1 147 276 148 44 149 27 150 3 151 1 156 1 157 70 158 12 159 5 160 148 161 26 162 7 163 8 164 1 168 1 169 2 170 1 172 3 173 4 174 1 175 4 177 4 186 2 187 1 189 28 190 7 191 13 192 2 193 1 201 5 202 1 203 3 204 23 205 162 206 31 207 16 208 2 210 2 214 1 215 2 216 8 217 88 218 18 219 8 220 1 221 6 222 1 229 23 230 6 231 11 232 3 233 4 234 3 235 1 243 1 244 2 245 1 246 2 247 1 256 1 262 3 263 1 269 2 270 1 274 4 275 1 277 4 278 1 291 7 292 2 293 1 300 1 305 4 306 1 307 4 308 1 318 1 319 122 320 37 321 17 322 3 323 1 343 1 364 2 365 1" ) ); + + my $som = $soap->call($method => @params); + die $som->faultstring if ($som->fault); + + ## Get the hits + status of the query + my $results = $som->result->{Results} ; + my $status = $som->result->{Status} ; + + if ($status eq 'success' && $results ne '') { + print "\n\n\nThe test request succeeded - Golm Service available.\n\n\n" ; + return 1 ; + } + else { croak "\n\n\nSomething went wrong with the test request. Status delivered by Golm = ".$status."\n\n" ; } +} +### END of SUB + + + +=head2 METHOD LibrarySearch + + ## Description : Matches a single user submitted GC-EI mass spectrum against the Golm Metabolome Database (GMD). + ##  A limited amount of hits can be kept according to the maxHits value and after them being filtered by $filter value + ## Input : $osoap, $ri, $riWindow, $gcColumn, $spectrum, $maxHits + ## Ouput : \@limited_hits, \@json_res + ## Usage : ($limited_hits,$json_res) = LibrarySearch($osoap, $ri, $riWindow, $gcColumn, $spectrum, $maxHits) ; + +=cut + +sub LibrarySearch() { + ## Retrieve Values + my $self = shift ; + my ($ri, $riWindow, $gcColumn, $spectrum, $maxHits,$JaccardDistanceThreshold,$s12GowerLegendreDistanceThreshold,$DotproductDistanceThreshold, + $HammingDistanceThreshold,$EuclideanDistanceThreshold, $ws_url, $ws_proxy, $default_ri, $default_ri_window, $default_gc_column) = @_ ; + + #init in case : + $ri = $default_ri if ( !defined $ri ) ; + $riWindow = $default_ri_window if ( !defined $riWindow ) ; + $gcColumn = $default_gc_column if ( !defined $gcColumn ) ; + + + my $result ; + my @filtered_limited_res = () ; + my @json_res ; + + if ( defined $spectrum ){ + + if ( $spectrum ne '' ) { + + my $soap = SOAP::Lite + -> uri($ws_url) + -> on_action( sub { join '/', $ws_proxy, $_[1] } ) + -> proxy($ws_proxy); + + # Setting Content-Type myself + my $http_request = $soap + ->{'_transport'} + ->{'_proxy'} + ->{'_http_request'}; + $http_request->content_type("text/xml; charset=utf-8"); + + my $method = SOAP::Data->name('LibrarySearch') + ->attr({xmlns => $ws_proxy."/"}); + + my @params = ( + SOAP::Data->name('ri' => $ri), + SOAP::Data->name('riWindow' => $riWindow), + SOAP::Data->name('AlkaneRetentionIndexGcColumnComposition' => $gcColumn), + SOAP::Data->name('spectrum' => $spectrum) ) ; + + my $som = $soap->call($method => @params); + die $som->faultstring if ($som->fault); + + ## Get the hits + status of the query + my $results = $som->result->{Results} ; + my $status = $som->result->{Status} ; + + ## Limitate number of hits returned according to user's $maxHit + ## and filter hits on specific values with thresholds + my @results = @$results ; + + ### Return all hits + my $oapi = lib::golm_ws_api->new() ; + if ($maxHits == 100 && $status eq 'success') { + + my $filtered_res = $oapi->filter_scores_golm_results(\@results,$JaccardDistanceThreshold,$s12GowerLegendreDistanceThreshold, + $DotproductDistanceThreshold,$HammingDistanceThreshold,$EuclideanDistanceThreshold) ; + + if(!@$filtered_res){ push (@$filtered_res , "no results") ; } + + return ($filtered_res) ; + } + elsif ($maxHits < 100 && $maxHits > 0 && $status eq 'success'){ + + my $filtered_res_before_hits_limited = $oapi->filter_scores_golm_results(\@results,$JaccardDistanceThreshold,$s12GowerLegendreDistanceThreshold, + $DotproductDistanceThreshold,$HammingDistanceThreshold,$EuclideanDistanceThreshold) ; + if (@$filtered_res_before_hits_limited) { + + for (my $i=0 ; $i<$maxHits ; $i++) { + + push (@filtered_limited_res , @$filtered_res_before_hits_limited[$i]) ; + } + } + else { + + if(!@$filtered_res_before_hits_limited){ push (@filtered_limited_res , "no results") ; } + } + return (\@filtered_limited_res) ; + } + else { carp "No match returned from Golm for the query.\n" } + } + else { carp "The spectrum for query is empty, Golm soap will stop.\n" ; } + } + else { carp "The spectrum for query is undef, Golm soap will stop.\n" ; } + + return \@filtered_limited_res ; +} +### END of SUB + + + + +=head2 METHOD filter_scores_golm_results + ## Description : filter golm's hits by distance scores + ## Input : $results,$JaccardDistanceThreshold,$s12GowerLegendreDistanceThreshold, + ## $DotproductDistanceThreshold,$HammingDistanceThreshold,$EuclideanDistanceThreshold + ## Ouput : \@filtered_res ; + ## Usage : my ($filtered_res) = filter_scores_golm_results($results,$JaccardDistanceThreshold,$s12GowerLegendreDistanceThreshold, + ## $DotproductDistanceThreshold,$HammingDistanceThreshold,$EuclideanDistanceThreshold) ; + +=cut + +sub filter_scores_golm_results() { + ## Retrieve Values + my $self = shift ; + my ($results,$JaccardDistanceThreshold,$s12GowerLegendreDistanceThreshold, + $DotproductDistanceThreshold,$HammingDistanceThreshold,$EuclideanDistanceThreshold) = @_ ; + + my @results = @$results ; + my @filtered_res = () ; + + foreach my $res (@results){ + + if ($res->{'JaccardDistance'} <= $JaccardDistanceThreshold && $res->{'s12GowerLegendreDistance'} <= $s12GowerLegendreDistanceThreshold + && $res->{'DotproductDistance' } <= $DotproductDistanceThreshold && $res->{'HammingDistance'} <= $HammingDistanceThreshold && + $res->{'EuclideanDistance' } <= $EuclideanDistanceThreshold) { + + push (@filtered_res , $res) ; + } + } + + my $oapi = lib::golm_ws_api->new() ; + my $sorted_analytes = $oapi->filter_replica_results(\@filtered_res) ; + + return $sorted_analytes ; +} + + + +=head2 METHOD _filter_replica_results + ## Description : remove replicated hits, keep the ones with the lowest dot product distance + ## Input : $results + ## Ouput : \@clean_res ; + ## Usage : my ($clean_res) = filter_replica_results($results) ; + +=cut + +sub filter_replica_results() { + ## Retrieve Values + my $self = shift ; + my ($results) = @_ ; + my %seen ; + my @sortAnalytes = grep { !$seen{$_->{'analyteName'}}++ } sort { $a->{'DotproductDistance'} <=> $b->{'DotproductDistance'} } @$results ; + + return \@sortAnalytes ; +} + + + + + +1 ; + + +__END__ + +=head1 SUPPORT + +You can find documentation for this module with the perldoc command. + + perldoc golm_ws_api.pm + +=head1 Exports + +=over 4 + +=item :ALL is connectWSlibrarySearchGolm LibrarySearch test_query_golm filter_scores_golm_results filter_replica_results + +=back + +=head1 AUTHOR + +Franck Giacomoni Efranck.giacomoni@clermont.inra.frE +Gabriel Cretin Egabriel.cretin@clermont.inra.frE + +=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 : 03 / 06 / 2016 + +version 2 : 24 / 06 / 2016 + +=cut \ No newline at end of file diff -r 000000000000 -r e3d43b8c987b lib/msp.pm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/lib/msp.pm Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,642 @@ +package lib::msp ; + +use strict; +use warnings ; +use Exporter ; +use Carp ; + +use Data::Dumper ; +use List::MoreUtils qw(uniq); + +use vars qw($VERSION @ISA @EXPORT %EXPORT_TAGS); + +our $VERSION = "1.0"; +our @ISA = qw(Exporter); +our @EXPORT = qw( get_mzs get_intensities get_masses_from_string get_intensities_from_string keep_only_max_masses keep_only_max_intensities encode_spectrum_for_query sorting_descending_intensities round_num apply_relative_intensity remove_redundants); +our %EXPORT_TAGS = ( ALL => [qw( get_mzs get_intensities get_masses_from_string get_intensities_from_string keep_only_max_masses keep_only_max_intensities encode_spectrum_for_query sorting_descending_intensities round_num apply_relative_intensity remove_redundants)] ); + +=head1 NAME + +My::Module - An example module + +=head1 SYNOPSIS + + use My::Module; + my $object = My::Module->new(); + print $object->as_string; + +=head1 DESCRIPTION + +This module does not really exist, it +was made for the sole purpose of +demonstrating how POD works. + +=head1 METHODS + +Methods are : + +=head2 METHOD new + + ## Description : new + ## Input : $self + ## Ouput : bless $self ; + ## Usage : new() ; + +=cut + +sub new { + ## Variables + my $self={}; + bless($self) ; + return $self ; +} +### END of SUB + + + +=head2 METHOD get_mzs + + ## Description : parse msp file and get mzs + ## Input : $msp_file, $mzRes, $maxIon + ## Output : \@total_spectra_mzs + ## Usage : my ( $mzs ) = get_mzs( $msp_file , $mzRes, $maxIon) ; + ## Structure of res: [ $arr_ref1 , $arr_ref2 ... $arr_refN ] +=cut +## START of SUB +sub get_mzs { + ## Retrieve Values + my $self = shift ; + my ( $msp_file, $mzRes ) = @_ ; + + my @ions = () ; + my @temp_mzs = () ; + my @uniq_masses ; + my @mzs = (); + my @total_spectra_mzs = (); + my $mz ; + my $i = 0 ; + + open (MSP , "<" , $msp_file) or die $! ; + + { + local $/ = 'Name' ; + my @infos = () ; + # One line is : "Name -> Name" englobing a whole spectrum with all infos + while(my $line = ) { + + chomp $line; + @infos = split (/\n/ , $line) ; + # Loop over all lines of a spectrum + for (my $i=0 ; $i<@infos ; $i++) { + # Detect spectrum lines only + if ($infos[$i] =~ /(\d+\.?\d*)\s+(\d+\.?\d*)\s*;\s*/) { + + @ions = split ( /;/ , $infos[$i] ) ; + # Retrieve mzs according to maxIons value + foreach my $ion (@ions) { + + if ($ion =~ /^\s*(\d+\.?\d*)\s+(\d+\.?\d*)$/) { + + $mz = $1 ; + # Truncate/round mzs depending on $mzRes wanted + if ($mzRes == 0) { + my $mz_rounded = sprintf("%.".$mzRes."f", $mz) ; + push (@temp_mzs , $mz_rounded) ; + } + # Check that $mzRes is not greater than the number of digits after comma + elsif ($mzRes > 0) { + if ($mz !~ /^\d+\.\d+$/) { croak "*********\n\nYou are trying to specify $mzRes significant decimals, but one or more masses in the input file are unitary masses.\nYou should try again with mzRes = 0\n\n\n"; } + elsif($mzRes > length(( $mz =~ /.+\.(.*)/)[0] )) { + $mz = sprintf("%.".$mzRes."f" , $mz) ; + } + my $mz_rounded = _round_num($mz,$mzRes) ; + push (@temp_mzs , $$mz_rounded) ; + } + } + } + } + } + if($line ne '') { + @{ $total_spectra_mzs[$i] } = @temp_mzs ; + $i++ ; + @temp_mzs = () ; + } + } + } + #print Dumper \@total_spectra_mzs ; + close (MSP) ; + return(\@total_spectra_mzs) ; +} +## END of SUB + + + + +=head2 METHOD get_intensities + + ## Description : parse msp file and get intensities + ## Input : $msp_file, $maxIons + ## Output : \@total_spectra_intensities + ## Usage : my ( $intensities ) = get_mzs( $msp_file, $maxIons ) ; + ## Structure of res: [ $arr_ref1 , $arr_ref2 ... $arr_refN ] +=cut +## START of SUB +sub get_intensities { + ## Retrieve Values + my $self = shift ; + my ( $msp_file ) = @_ ; + + my @ions = () ; + my @temp_intensities = () ; + my @intensities = () ; + my @total_spectra_intensities = (); + my $i = 0 ; + + open (MSP , "<" , $msp_file) or die $! ; + + { + local $/ = 'Name' ; + my @infos = () ; + # Extract spectrum + while(my $line = ) { + chomp $line; + @infos = split (/\n/ , $line) ; + #Detect spectrum + for (my $i=0 ; $i<@infos ; $i++) { + if ($infos[$i] =~ /(\d+\.?\d*)\s+(\d+\.?\d*)\s*;\s*?/) { + @ions = split ( /;/ , $infos[$i] ) ; + # Retrieve intensities + foreach my $ion (@ions) { + if ($ion =~ /^\s*(\d+\.?\d*)\s+(\d+\.?\d*)$/) { + my $intensity = $2 ; + push ( @temp_intensities , $intensity ) ; + } + } + } + } + if($line ne '') { + @{ $total_spectra_intensities[$i] } = @temp_intensities ; + $i++ ; + @temp_intensities = () ; + } + } + } + close (MSP) ; + return(\@total_spectra_intensities) ; +} +## END of SUB + + +=head2 METHOD get_masses_from_string + + ## Description : parse a spectrum string and get mzs and intensities + ## Input : $spectrum_string, $mzRes + ## Output : \@spectrum_intensities_mzs + ## Usage : my ( $spectrum_mzs ) = get_masses_from_string( $spectrum_string , $mzRes ) ; +=cut +## START of SUB +sub get_masses_from_string { + ## Retrieve Values + my $self = shift ; + my ( $spectrum_string, $mzRes ) = @_ ; + + my @intensities = () ; + my @mzs = () ; + + if (defined $spectrum_string) { + + if ($spectrum_string ne '') { + + if ($spectrum_string =~ /\s*(\d+\.?\d*)\s+(\d+\.?\d*)\s*/ ) { + + my @val = split (/\s+/ , $spectrum_string) ; + for (my $i=0 ; $i<@val ; $i++) { + if ($i%2 == 0) { + my $mz = $val[$i] ; + # Truncate/round mzs depending on $mzRes wanted + if ($mzRes == 0) { + $mz = int($mz) ; + push ( @mzs , $val[$i] ) ; + } + # Check that $mzRes is not greater than the number of digits after comma + elsif ($mzRes > 0) { + if($mzRes > length(( $mz =~ /.+\.(.*)/)[0] )) { + $mz = sprintf("%.".$mzRes."f" , $mz) ; + } + my $mz_rounded = _round_num($mz,$mzRes) ; + push ( @mzs , $$mz_rounded ) ; + } + } + } + return (\@mzs) ; + } + else { croak "Wrong format of the spectrum. See help\n" } + } + else { croak "Spectrum is empty, the service will stop\n" } ; + } + else { croak "Spectrum is not defined, service will stop\n" } ; +} +## END of SUB + + + +=head2 METHOD get_intensities_from_string + + ## Description : parse a spectrum string and get intensities + ## Input : $spectrum_string + ## Output : \@spectrum_intensities + ## Usage : my ( $spectrum_intensities ) = get_intensities_from_string( $spectrum_string ) ; +=cut +## START of SUB +sub get_intensities_from_string { + ## Retrieve Values + my $self = shift ; + my ( $spectrum_string ) = @_ ; + + my @intensities = () ; + my @mzs = () ; + + if (defined $spectrum_string) { + + if ($spectrum_string ne '') { + + if ($spectrum_string =~ /\s*(\d+\.?\d*)\s+(\d+\.?\d*)\s*/ ) { + + my @val = split (/\s+/ , $spectrum_string) ; + for (my $i=0 ; $i<@val ; $i++) { + if ($i%2 != 0) { + my $int = $val[$i] ; + push ( @intensities , $int ) ; + } + } + return (\@intensities) ; + } + else { croak "Wrong format of the spectrum. See help\n" } + } + else { croak "Spectrum is empty, the service will stop\n" } ; + } + else { croak "Spectrum is not defined, service will stop\n" } ; +} +## END of SUB + + + + + +=head2 METHOD sorting_descending_intensities + + ## Description : sort mzs and intensities arrays by descending intensity values + ## Input : $ref_mzs_res, $ref_ints_res + ## Output : \@mzs_res, \@ints_res + ## Usage : my ( \@mzs_res, \@ints_res ) = sorting_descending_intensities( $ref_mzs_res, $ref_ints_res ) ; +=cut +## START of SUB +sub sorting_descending_intensities { + ## Retrieve Values + my $self = shift ; + my ( $ref_mzs_res, $ref_ints_res ) = @_ ; + + my @mzs_res = () ; + my @ints_res = () ; + + if ( defined $ref_mzs_res && defined $ref_ints_res ) { + if ( (scalar @$ref_mzs_res) != 0 && (scalar @$ref_ints_res) != 0 ) { + + @mzs_res = @$ref_mzs_res ; + @ints_res = @$ref_ints_res ; + + # Case when we have only one array of masses (input is a string of masses and not a file) + if ( ref(@$ref_ints_res[0]) ne "ARRAY") { + + my @sorted_indices = sort { $ints_res[$b] <=> $ints_res[$a] } 0..$#ints_res; + @$_ = @{$_}[@sorted_indices] for \(@mzs_res, @ints_res); + + } + else { + ## Sorting ions by decreasing intensity values + for (my $i=0 ; $i<@ints_res ; $i++) { + my @sorted_indices = sort { @{$ints_res[$i]}[$b] <=> @{$ints_res[$i]}[$a] } 0..$#{$ints_res[$i]}; + @$_ = @{$_}[@sorted_indices] for \(@{$ints_res[$i]},@{$mzs_res[$i]}); + } + } + } + else { carp "Cannot sort intensities, mzs or intensities are empty" ; return (\@mzs_res, \@ints_res) ; } + } + else { carp "Cannot sort intensities, mzs or intensities are undef" ; return (\@mzs_res, \@ints_res) ; } + + return (\@mzs_res, \@ints_res) ; +} +## END of SUB + + + + +=head2 METHOD keep_only_max_masses + + ## Description : keep only $maxIons masses + ## Input : $mzs_res_sorted, $maxIons + ## Output : \@mzs + ## Usage : my ( $mzs ) = keep_only_max_masses( $mzs_res_sorted, $ints_res_sorted, $maxIons ) ; +=cut +## START of SUB +sub keep_only_max_masses { + ## Retrieve Values + my $self = shift ; + my ( $ref_mzs_res, $maxIons ) = @_ ; + + my @mzs = () ; + my @tot_mzs = () ; + + if ( ref(@$ref_mzs_res[0]) ne "ARRAY") { + my $i = 0 ; + while (scalar @tot_mzs < $maxIons && $i < @$ref_mzs_res){ + push (@tot_mzs , $$ref_mzs_res[$i++]) ; + } + } + else { + for (my $i=0 ; $i<@$ref_mzs_res ; $i++) { + my $j = 0 ; + while (scalar @mzs < $maxIons && $j < @$ref_mzs_res[$i]){ + push (@mzs , $ref_mzs_res->[$i][$j++]) ; + } + push (@tot_mzs , \@mzs) ; + } + } + return (\@tot_mzs) ; +} +## END of SUB + + + + +=head2 METHOD keep_only_max_intensities + + ## Description : keep only $maxIons intensities + ## Input : $ints_res_sorted, $maxIons + ## Output : \@ints + ## Usage : my ( $ints ) = keep_only_max_intensities( $ints_res_sorted, $maxIons ) ; +=cut +## START of SUB +sub keep_only_max_intensities { + ## Retrieve Values + my $self = shift ; + my ( $ref_ints_res, $maxIons ) = @_ ; + + my @ints = () ; + my @tot_ints = () ; + if ( ref(@$ref_ints_res[0]) ne "ARRAY") { + my $i = 0 ; + while (scalar @tot_ints < $maxIons && $i < @$ref_ints_res){ + push (@tot_ints , $$ref_ints_res[$i++]) ; + } + } + else { + for (my $i=0 ; $i<@$ref_ints_res ; $i++) { + my $j = 0 ; + while (scalar @ints < $maxIons && $j < @$ref_ints_res[$i]){ + push (@ints , $ref_ints_res->[$i][$j++]) ; + } + push (@tot_ints , \@ints) ; + } + } + return (\@tot_ints) ; +} +## END of SUB + + + + + +=head2 METHOD encode_spectrum_for_query + + ## Description : get mzs and intensities values and generate the spectra strings formatted for the WS query (html) + ## Input : $mzs, $intensities + ## Output : \@encoded_spectra + ## Usage : my ( $encoded_spectra ) = get_spectra( $mzs, $intensities ) ; + +=cut +## START of SUB +sub encode_spectrum_for_query { + ## Retrieve Values + my $self = shift ; + my ( $mzs, $intensities ) = @_ ; + + my @encoded_spectra = () ; + my $spectrum = "" ; + my $k = 0 ; + + #print Dumper $mzs ; + + if ( defined $mzs && defined $intensities ) { + if ( @$mzs && @$intensities ) { + + # Case when we have only one array of masses (input is a string of masses and not a file) + if ( ref(@$mzs[0]) ne "ARRAY") { + for (my $i=0 ; $i< @$mzs ; $i++) { + $spectrum = $spectrum . @$mzs[$i] . " " . @$intensities[$i] . " "; + } + push ( @encoded_spectra , $spectrum ) ; + } + else { + for (my $i=0 ; $i< @$mzs ; $i++) { + + for ( my $j=0 ; $j< @{ @$mzs[$i] } ; $j++ ) { + + $spectrum = $spectrum . $$mzs[$i][$j] . " " . $$intensities[$i][$j] . " "; + } + $encoded_spectra[$k] = $spectrum ; + $k++ ; + $spectrum = '' ; + } + } + } + else { carp "Cannot encode spectrum, mzs and intensities arrays are empty" ; return \@encoded_spectra ; } + } + else { carp "Cannot encode spectrum, mzs and intensities are undef" ; return \@encoded_spectra ; } + return \@encoded_spectra ; +} +## END of SUB + + +=head2 METHOD round_num + + ## Description : round a number by the sended decimal + ## Input : $number, $decimal + ## Output : $round_num + ## Usage : my ( $round_num ) = round_num( $number, $decimal ) ; + +=cut +## START of SUB +sub _round_num { + ## Retrieve Values + my ( $number, $decimal ) = @_ ; + my $round_num = 0 ; + + if ( ( defined $decimal ) and ( $decimal > 0 ) and ( defined $number ) and ( $number > 0 ) ) { + $round_num = sprintf("%.".$decimal."f", $number); ## a rounding is used : 5.3 -> 5 and 5.5 -> 6 + } + else { + croak "Can't round any number : missing value or decimal\n" ; + } + + return(\$round_num) ; +} +## END of SUB + + + +=head2 METHOD apply_relative_intensity + + ## Description : transform absolute intensities into relative intensities + ## Input : $intensities + ## Output : \@intensities + ## Usage : my ( $intensities ) = apply_relative_intensity( $intensities ) ; + +=cut +## START of SUB +sub apply_relative_intensity { + ## Retrieve Values + my $self = shift ; + my ($intensities) = @_ ; + + my @intensities = @$intensities ; + my @relative_intensities ; + + foreach my $ints (@intensities) { + my @relative_ints = map { ($_ * 100)/@$ints[0] } @$ints ; + push (@relative_intensities , \@relative_ints) ; + } + return \@relative_intensities ; +} +## END of SUB + + + +=head2 METHOD remove_redundants + + ## Description : removes ions with redundant masses + ## Input : $masses $intensities + ## Output : \@intensities + ## Usage : my ( $uniq_masses, $uniq_intensities ) = remove_redundants( $masses, $intensities ) ; + +=cut +## START of SUB +sub remove_redundants { + ## Retrieve Values + my $self = shift ; + my ($masses, $intensities) = @_ ; + + my %uniq = () ; + my @uniq_intensities = () ; + + ## Create hash with key = mass and value = intensity + for (my $i=0 ; $i<@$masses ; $i++) { + $uniq{ @$masses[$i] } = @$intensities[$i] ; + } + + ## Remove redundant masses + my @uniq_masses = uniq(@$masses) ; + + ## Keep intensities corresponding to uniq masses + foreach my $mass (@uniq_masses) { + push (@uniq_intensities , $uniq{ $mass }) ; + } + + return (\@uniq_masses , \@uniq_intensities) ; + +} +## END of SUB + + +#******************************************************************************************************** +# FONCTION DU SEUIL POUR LE BRUIT, A DECOMMENTER SI FINALEMENT CE N'EST PAS GERE DANS LA BRIQUE MetaMS +#******************************************************************************************************** + + +=head2 METHOD keep_ions_above_threshold + + ## Description : keep only ions which intensities are above the threshold + ## Input : $mzs_res_sorted, $ints_res_sorted, $noiseThreshold + ## Output : $mzs_res_noise_threshold, $ints_res_noise_threshold + ## Usage : my ( $mzs_res_noise_threshold, $ints_res_noise_threshold ) = keep_ions_above_threshold( $mzs_res_sorted, $ints_res_sorted, $noiseThreshold ) ; + +=cut +## START of SUB +#sub keep_ions_above_threshold { +# ## Retrieve Values +# my $self = shift ; +# my ($mzs_res_sorted, $ints_res_sorted, $noiseThreshold) = @_ ; +# +# my (@mzs_res_noise_threshold, @ints_res_noise_threshold) = ( (),() ) ; +# my (@mzs_res_noise_threshold_temp, @ints_res_noise_threshold_temp) = ( (),() ) ; +# my $i = 0 ; +# my $j = 0 ; +# # Case when we have only one array of masses (input is a string of masses and not a file) +# if ( ref(@$mzs_res_sorted[0]) ne "ARRAY") { +# +# while( @$ints_res_sorted[$i] > $noiseThreshold && $i < scalar @$mzs_res_sorted) { +# +# push ( @mzs_res_noise_threshold , @$mzs_res_sorted[$i] ) ; +# push ( @ints_res_noise_threshold , @$ints_res_sorted[$i] ) ; +# $i++ ; +# } +# } +# else { +# while( $i < @$ints_res_sorted ) { +# +# while( $$ints_res_sorted[$i][$j] > $noiseThreshold && $j < scalar @$ints_res_sorted[$i]) { +# +# push ( @mzs_res_noise_threshold_temp , $$mzs_res_sorted[$i][$j] ) ; +# push ( @ints_res_noise_threshold_temp , $$ints_res_sorted[$i][$j] ) ; +# $j++ ; +# } +# push ( @mzs_res_noise_threshold , \@mzs_res_noise_threshold_temp ) ; +# push ( @ints_res_noise_threshold , \@ints_res_noise_threshold_temp ) ; +# $i++ ; +# } +# } +# +# return (\@mzs_res_noise_threshold, \@ints_res_noise_threshold) ; +#} +## END of SUB + + +#******************************************************************************************************** +#******************************************************************************************************** +#******************************************************************************************************** + + +1 ; + + +__END__ + +=head1 SUPPORT + +You can find documentation for this module with the perldoc command. + + perldoc csv.pm + +=head1 Exports + +=over 4 + +=item :ALL is get_spectra + +=back + +=head1 AUTHOR + +Gabriel Cretin Egabriel.cretin@clermont.inra.frE + +=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 : 03 / 06 / 2016 + +version 2 : 24 / 06 / 2016 + +=cut \ No newline at end of file diff -r 000000000000 -r e3d43b8c987b lib/output.pm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/lib/output.pm Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,536 @@ +package lib::output ; + +use strict; +use warnings ; +use Exporter ; +use Carp ; +use HTML::Template ; +use JSON ; + +use FindBin ; +use lib $FindBin::Bin ; +my $binPath = $FindBin::Bin ; + +use Data::Dumper ; + +use vars qw($VERSION @ISA @EXPORT %EXPORT_TAGS); + +our $VERSION = "1.0"; +our @ISA = qw(Exporter); +our @EXPORT = qw(build_json_res_object excel_output write_html_body add_entries_to_tbody_object write_json_skel write_ajax_data_source excel_like_output); +our %EXPORT_TAGS = ( ALL => [qw(build_json_res_object excel_output write_html_body add_entries_to_tbody_object write_json_skel write_ajax_data_source excel_like_output)] ); + +=head1 NAME +My::Module - An example module + +=head1 SYNOPSIS + + use My::Module; + my $object = My::Module->new(); + print $object->as_string; + +=head1 DESCRIPTION + +This module does not really exist, it +was made for the sole purpose of +demonstrating how POD works. + +=head1 METHODS + +Methods are : + +=head2 METHOD new + + ## Description : new + ## Input : $self + ## Ouput : bless $self ; + ## Usage : new() ; + +=cut + +sub new { + ## Variables + my $self={}; + bless($self) ; + return $self ; +} +### END of SUB + + + +=head2 METHOD build_json_res_object + + ## Description : build json from array of hits + ## Input : $results + ## Output : \@json_results + ## Usage : my ( \@json_results ) = build_json_res_object( $results ) ; + ## JSON structure: [ +# { +# 'id' : 'int', +# 'nb_hits' : int, +# 'searchResults' : [ +# { +# 'metaboliteID' : GUID +# 'distance_scores' : { +# 'EuclideanDistance' : float +# 'DotproductDistance' : int +# 'HammingDistance' : int +# 'JaccardDistance' : int +# 's12GowerLegendreDistance' : int +# } +# 'ri_infos' : { +# 'ri' : float +# 'riDiscrepancy' : float +# } +# 'analyte' : { +# 'id' : GUID +# 'name' : string +# } +# 'spectrum' : { +# 'id' : GUID +# 'name' : string +# } +# }, +# . +# . +# . +# ] +# } +# . +# . +# . +# ] +=cut +## START of SUB +sub build_json_res_object { + ## Retrieve Values + my $self = shift ; + my ( $results ) = @_ ; + + my @json_results ; + my @array_results = @$results ; + + my $nb_hits = 0 ; + my $i = 0 ; + my $spectrumID = 1 ; + + + + ## Loop on each spectra + foreach my $res (@array_results) { + + if (@$res[0] eq 'no results'){ + + my %hit_infos = () ; + + $json_results[$i]{'id'} = $spectrumID++ ; + $json_results[$i]{'nb_hits'} = $nb_hits ; + $hit_infos{'metaboliteID'} = "" ; + $hit_infos{'distance_scores'}{'EuclideanDistance'} = "" ; + $hit_infos{'distance_scores'}{'DotproductDistance'} = "" ; + $hit_infos{'distance_scores'}{'HammingDistance'} = "" ; + $hit_infos{'distance_scores'}{'JaccardDistance'} = "" ; + $hit_infos{'distance_scores'}{'s12GowerLegendreDistance'} = "" ; + $hit_infos{'ri_infos'}{'ri'} = "" ; + $hit_infos{'ri_infos'}{'riDiscrepancy'} = "" ; + $hit_infos{'analyte'}{'id'} = "" ; + $hit_infos{'analyte'}{'name'} = "" ; + $hit_infos{'spectrum'}{'id'} = "" ; + $hit_infos{'spectrum'}{'name'} = "no results" ; + + push ( @{ $json_results[$i]{'searchResults'} } , \%hit_infos ); + } + else { + + $nb_hits = scalar @$res; + + $json_results[$i]{'id'} = $spectrumID++ ; + $json_results[$i]{'nb_hits'} = $nb_hits ; + + ## Loop on each hit of a spectrum + build json + foreach my $href (@$res) { + + if (!defined $href){ + + last ; + } + else { + my %hash_res = %$href ; + my %hit_infos = () ; + # Get rid of false results + if ($hash_res{'metaboliteID'} eq '00000000-0000-0000-0000-000000000000') { + --$json_results[$i]{'nb_hits'} ; + } + else { + $hit_infos{'metaboliteID'} = $hash_res{'metaboliteID'} ; + $hit_infos{'distance_scores'}{'EuclideanDistance'} = $hash_res{'EuclideanDistance'} ; + $hit_infos{'distance_scores'}{'DotproductDistance'} = $hash_res{'DotproductDistance'} ; + $hit_infos{'distance_scores'}{'HammingDistance'} = $hash_res{'HammingDistance'} ; + $hit_infos{'distance_scores'}{'JaccardDistance'} = $hash_res{'JaccardDistance'} ; + $hit_infos{'distance_scores'}{'s12GowerLegendreDistance'} = $hash_res{'s12GowerLegendreDistance'} ; + $hit_infos{'ri_infos'}{'ri'} = $hash_res{'ri'} ; + $hit_infos{'ri_infos'}{'riDiscrepancy'} = $hash_res{'riDiscrepancy'} ; + $hit_infos{'analyte'}{'id'} = $hash_res{'analyteID'} ; + $hit_infos{'analyte'}{'name'} = $hash_res{'analyteName'} ; + $hit_infos{'spectrum'}{'id'} = $hash_res{'spectrumID'} ; + $hit_infos{'spectrum'}{'name'} = $hash_res{'spectrumName'} ; + + push ( @{ $json_results[$i]{'searchResults'} } , \%hit_infos ); + } + } + } + } + $i++ ; + } + return \@json_results ; +} +## END of SUB + + + +=head2 METHOD add_entries_to_tbody_object + + ## Description : initialize and build the entries object needed by HTML::Template + ## Input : $results + ## Output : \@tbody_entries + ## Usage : my ( $tbody_entries ) = add_entries_to_tbody_object( $results ) ; +=cut +## START of SUB +sub add_entries_to_tbody_object { + ## Retrieve Values + my $self = shift ; + my ( $results ) = @_ ; + + my @tbody_entries = () ; + + foreach my $href_grp (@$results) { + + foreach my $hit ( @{$href_grp->{'searchResults'}} ){ + my %grp_res = () ; + + ## Add hyperlinks + if ( $hit->{'spectrum'}{'name'} ne 'no results') { + %grp_res = ( + ID => $href_grp->{id} , + ANALYTE_NAME => $hit->{analyte}{name} , + SPECTRUM_NAME => $hit->{spectrum}{name} , + RI => $hit->{ri_infos}{ri} , + RI_DISCREPANCY => $hit->{ri_infos}{riDiscrepancy} , + DOT_PRODUCT_DISTANCE => $hit->{distance_scores}{DotproductDistance} , + EUCLIDEAN_DISTANCE => $hit->{distance_scores}{EuclideanDistance} , + JACCARD_DISTANCE => $hit->{distance_scores}{JaccardDistance} , + HAMMING_DISTANCE => $hit->{distance_scores}{HammingDistance} , + S12_GOWER_LEGENDRE_DISTANCE => $hit->{distance_scores}{s12GowerLegendreDistance} , + SPECTRUM_ID => $hit->{spectrum}{id} , + METABOLITE_ID => $hit->{metaboliteID} , + ANALYTE_ID => $hit->{analyte}{id}, + ANALYTE_REF => 'http://gmd.mpimp-golm.mpg.de/Analytes/'.$hit->{analyte}{id}.'.aspx', + SPECTRUM_REF => 'http://gmd.mpimp-golm.mpg.de/Spectrums/'.$hit->{spectrum}{id}.'.aspx', + METABOLITE_REF => 'http://gmd.mpimp-golm.mpg.de/Metabolites/'.$hit->{metaboliteID}.'.aspx', + ) ; + } + else { + %grp_res = ( + ID => $href_grp->{id} , + ANALYTE_NAME => $hit->{analyte}{name} , + SPECTRUM_NAME => $hit->{spectrum}{name} , + RI => $hit->{ri_infos}{ri} , + RI_DISCREPANCY => $hit->{ri_infos}{riDiscrepancy} , + DOT_PRODUCT_DISTANCE => $hit->{distance_scores}{DotproductDistance} , + EUCLIDEAN_DISTANCE => $hit->{distance_scores}{EuclideanDistance} , + JACCARD_DISTANCE => $hit->{distance_scores}{JaccardDistance} , + HAMMING_DISTANCE => $hit->{distance_scores}{HammingDistance} , + S12_GOWER_LEGENDRE_DISTANCE => $hit->{distance_scores}{s12GowerLegendreDistance} , + SPECTRUM_ID => $hit->{spectrum}{id} , + METABOLITE_ID => $hit->{metaboliteID} , + ANALYTE_ID => $hit->{analyte}{id}, + ANALYTE_REF => 'http://gmd.mpimp-golm.mpg.de/', + SPECTRUM_REF => 'http://gmd.mpimp-golm.mpg.de/', + METABOLITE_REF => 'http://gmd.mpimp-golm.mpg.de/', + ) ; + } + push (@tbody_entries , \%grp_res) ; + } + } + return \@tbody_entries ; +} +## END of SUB + + + + + + +=head2 METHOD write_html_body + + ## Description : Write the html output file + ## Input : $results, $tbody_entries, $html_file, $html_template + ## Output : $html_file + ## Usage : $o_output->write_html_body( $results, $tbody_entries, $html_file, $html_template ) ; +=cut +## START of SUB +sub write_html_body { + ## Retrieve Values + my $self = shift ; + my ( $results, $tbody_entries, $html_file_name, $html_template, $default_entries, $jsons_obj ) = @_ ; + + if (defined $html_file_name){ + + open (HTML, '>', $html_file_name) or die "Failed to open filehandle: $!" ; + + if (-e $html_template) { + + my $ohtml = HTML::Template->new(filename => $html_template) ; +# $ohtml->param( DATA => $jsons_obj ) ; + $ohtml->param( GROUPS => $tbody_entries ) ; + $ohtml->param( DEFAULT_ENTRIES => $default_entries ) ; + print HTML $ohtml->output ; + } + else { + croak "Problem about your html template: no html template available\n" ; + } + close (HTML) ; + } + else { + croak "Problem with the html output file: $html_file_name is not defined\n" ; + } +} +## END of SUB + + + +=head2 METHOD excel_output + + ## Description : create an excel XLS output of the results + ## Input : $jsons, $excel_file + ## Output : excel file + ## Usage : $o_output->excel_output( $jsons, $excel_file ) ; +=cut +## START of SUB +#sub excel_output { +# ## Retrieve Values +# my $self = shift ; +# my ( $excel_file, $jsons ) = @_ ; +# +# # Create a new workbook and add a worksheet +# my $workbook = Excel::Writer::XLSX->new( $excel_file ) ; +# my $worksheet = $workbook->add_worksheet() ; +# +# my $i = 0 ; +# +# # Create a format for the headings +# my $format = $workbook->add_format() ; +# $format->set_bold() ; +# +# $worksheet->write( $i, 0, "Num Spectre" , $format); +# $worksheet->write( $i, 1, "Analyte Name" , $format); +# $worksheet->write( $i, 2, "Spectrum Name" , $format); +# $worksheet->write( $i, 3, "Retention Index" , $format); +# $worksheet->write( $i, 4, "RI Discrepancy" , $format); +# $worksheet->write( $i, 5, "DotproductDistance" , $format); +# $worksheet->write( $i, 6, "EuclideanDistance" , $format); +# $worksheet->write( $i, 7, "JaccardDistance" , $format); +# $worksheet->write( $i, 8, "HammingDistance" , $format); +# $worksheet->write( $i, 9, "s12GowerLegendreDistance" , $format); +# $worksheet->write( $i, 10, "Spectrum ID" , $format); +# $worksheet->write( $i, 11, "Metabolite ID" , $format); +# $worksheet->write( $i, 12, "Analyte ID" , $format); +# $i++; +# +# foreach my $href_grp (@$jsons) { +# +# foreach my $hit ( @{$href_grp->{'searchResults'}} ){ +# +# $worksheet->write( $i, 0, $href_grp->{id} ); +# $worksheet->write( $i, 1, $hit->{analyte}{name} ); +# $worksheet->write( $i, 2, $hit->{spectrum}{name} ); +# $worksheet->write( $i, 3, $hit->{ri_infos}{ri} ); +# $worksheet->write( $i, 4, $hit->{ri_infos}{riDiscrepancy} ); +# $worksheet->write( $i, 5, $hit->{distance_scores}{DotproductDistance} ); +# $worksheet->write( $i, 6, $hit->{distance_scores}{EuclideanDistance} ); +# $worksheet->write( $i, 7, $hit->{distance_scores}{JaccardDistance} ); +# $worksheet->write( $i, 8, $hit->{distance_scores}{HammingDistance} ); +# $worksheet->write( $i, 9, $hit->{distance_scores}{s12GowerLegendreDistance} ); +# $worksheet->write( $i, 10, $hit->{spectrum}{id} ); +# $worksheet->write( $i, 11, $hit->{metaboliteID} ); +# $worksheet->write( $i, 12, $hit->{analyte}{id}); +# $i++; +# } +# } +# +# $workbook->close(); +#} +## END of SUB + + + + +=head2 METHOD excel_like_output + + ## Description : create an excel like output of the results + ## Input : $jsons, $excel_file + ## Output : excel file + ## Usage : $o_output->excel_like_output( $jsons, $excel_file ) ; +=cut +## START of SUB +sub excel_like_output { + ## Retrieve Values + my $self = shift ; + my ( $excel_file, $jsons ) = @_ ; + + open (OUT , ">" , $excel_file) or die "Error at opening file $excel_file" ; + + print OUT "Num Spectre\tAnalyte Name\tSpectrum Name\tRetention Index\tRI Discrepancy\tDotproductDistance\tEuclideanDistance\tJaccardDistance\tHammingDistance\ts12GowerLegendreDistance\tSpectrum ID\tMetabolite ID\tAnalyte ID\n" ; + + foreach my $href_grp (@$jsons) { + + foreach my $hit ( @{$href_grp->{'searchResults'}} ){ + + print OUT "$href_grp->{id}\t$hit->{analyte}{name}\t$hit->{spectrum}{name}\t$hit->{ri_infos}{ri}\t$hit->{ri_infos}{riDiscrepancy}\t$hit->{distance_scores}{DotproductDistance}\t$hit->{distance_scores}{EuclideanDistance}\t$hit->{distance_scores}{JaccardDistance}\t$hit->{distance_scores}{HammingDistance}\t$hit->{distance_scores}{s12GowerLegendreDistance}\t$hit->{spectrum}{id}\t$hit->{metaboliteID}\t$hit->{analyte}{id}\n"; + } + } + close (OUT) ; + +} +## END of SUB + + +=head2 METHOD write_json_skel + + ## Description : prepare and write json output file + ## Input : $json_file, $scalar + ## Output : json file + ## Usage : $o_output->write_json_skel( $csv_file, $scalar ) ; + +=cut +## START of SUB +sub write_json_skel { + ## Retrieve Values + my $self = shift ; + my ( $json_file, $json_obj ) = @_ ; + + my $utf8_encoded_json_text = encode_json $json_obj ; + open(JSON, '>:utf8', $$json_file) or die "Can't create the file $$json_file\n" ; + print JSON $utf8_encoded_json_text ; + close(JSON) ; + +} +## END of SUB + + + +=head2 METHOD write_csv + + ## Description : write csv output file + ## Input : $xlsx_file, $csv_file + ## Output : csv file + ## Usage : $o_output->write_csv( $xlsx_file, $csv_file ) ; + +=cut +## START of SUB +sub write_csv { + ## Retrieve Values + my $self = shift ; + my ( $csv_file, $jsons ) = @_ ; + + open (CSV , ">" , $csv_file) or die "Can't create the file $csv_file\n" ; + + print CSV "\"Num Spectre\"\t\"Analyte Name\"\t\"Spectrum Name\"\t\"Retention Index\"\t\"RI Discrepancy\"\t\"DotproductDistance\"\t\"EuclideanDistance\"\t\"JaccardDistance\"\t\"HammingDistance\"\t\"s12GowerLegendreDistance\"\t\"Spectrum ID\"\t\"Metabolite ID\"\t\"Analyte ID\"\n" ; + + foreach my $href_grp (@$jsons) { + + foreach my $hit ( @{$href_grp->{'searchResults'}} ){ + + print CSV "\"$href_grp->{id}\"\t\"$hit->{analyte}{name}\"\t\"$hit->{spectrum}{name}\"\t\"$hit->{ri_infos}{ri}\"\t\"$hit->{ri_infos}{riDiscrepancy}\"\t\"$hit->{distance_scores}{DotproductDistance}\"\t\"$hit->{distance_scores}{EuclideanDistance}\"\t\"$hit->{distance_scores}{JaccardDistance}\"\t\"$hit->{distance_scores}{HammingDistance}\"\t\"$hit->{distance_scores}{s12GowerLegendreDistance}\"\t\"$hit->{spectrum}{id}\"\t\"$hit->{metaboliteID}\"\t\"$hit->{analyte}{id}\"\n" ; + } + } + close(CSV) ; + +} +## END of SUB + + + + +=head2 METHOD write_ajax_data_source + + ## Description : write csv output file + ## Input : $jsons_obj + ## Output : + ## Usage : $o_output->write_ajax_data_source( $jsons_obj ) ; + +=cut +## START of SUB +sub write_ajax_data_source { + ## Retrieve Values + my $self = shift ; + my ( $jsons_obj ) = @_ ; + + my %ajax = () ; + my $i = 0 ; + + #open (AJAX,">ajax.txt") or die "ERROR at opening file" ; + + foreach my $href_grp (@$jsons_obj) { + + foreach my $hit ( @{$href_grp->{'searchResults'}} ){ + + push (@{$ajax{ 'data' }[$i]} , $href_grp->{id}) ; + push (@{$ajax{ 'data' }[$i]} , $hit->{spectrum}{name}) ; + push (@{$ajax{ 'data' }[$i]} , $hit->{analyte}{name}) ; + push (@{$ajax{ 'data' }[$i]} , $hit->{ri_infos}{ri}) ; + push (@{$ajax{ 'data' }[$i]} , $hit->{ri_infos}{riDiscrepancy}) ; + push (@{$ajax{ 'data' }[$i]} , $hit->{distance_scores}{DotproductDistance}) ; + push (@{$ajax{ 'data' }[$i]} , $hit->{distance_scores}{EuclideanDistance}) ; + push (@{$ajax{ 'data' }[$i]} , $hit->{distance_scores}{JaccardDistance}) ; + push (@{$ajax{ 'data' }[$i]} , $hit->{distance_scores}{HammingDistance}) ; + push (@{$ajax{ 'data' }[$i]} , $hit->{distance_scores}{s12GowerLegendreDistance}) ; + push (@{$ajax{ 'data' }[$i]} , $hit->{spectrum}{id}) ; + push (@{$ajax{ 'data' }[$i]} , $hit->{metaboliteID}) ; + push (@{$ajax{ 'data' }[$i]} , $hit->{analyte}{ID}) ; + $i++ ; + } + } + + my $ajax = encode_json \%ajax ; + return $ajax ; + #print AJAX $ajax ; + +} +#END of SUB + + + +1 ; + + +__END__ + +=head1 SUPPORT + +You can find documentation for this module with the perldoc command. + + perldoc csv.pm + +=head1 Exports + +=over 4 + +=item :ALL is get_spectra + +=back + +=head1 AUTHOR + +Gabriel Cretin Egabriel.cretin@clermont.inra.frE +Franck Giacomoni Efranck.giacomoni@clermont.inra.frE + +=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 : ?? + +=cut diff -r 000000000000 -r e3d43b8c987b planemo_test.sh --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/planemo_test.sh Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,3 @@ +planemo conda_init --conda_prefix /tmp/mc/ +planemo conda_install --conda_prefix /tmp/mc/ . +planemo test --install_galaxy --conda_dependency_resolution --conda_prefix /tmp/mc/ --no_cleanup diff -r 000000000000 -r e3d43b8c987b t/data/inputSpectra_unit_test.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/t/data/inputSpectra_unit_test.msp Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,10 @@ +Name: Unknown 1 +DB.idx: -1 +rt: 10.58 +Class: Unknown +rt.sd: 0.003 +Num Peaks: 19 +73.0465 826983.38; 74.0481 70018.08; 75.0319 69475.73; 100.0573 37477.24; 103.0227 43054.28; +116.0884 1433179.62; 117.0905 151975.23; 118.0869 53105.64; 128.0526 26404.77; 131.0359 22647.44; +133.0438 22141.56; 147.0666 255488.28; 48.066 49965.66; 149.0551 37762.38; 190.1069 72568.23; +191.1063 18017.34; 192.1023 6460.8; 207.0333 35435.81; 218.1028 30528.82; \ No newline at end of file diff -r 000000000000 -r e3d43b8c987b t/data/peakspectra_test.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/t/data/peakspectra_test.msp Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,45 @@ +Name: Unknown 1 +DB.idx: -9 +rt: 24.53 +Class: Unknown +rt.sd: 0.01 +Num Peaks: 19 + 73.0465 57.7027030289; 74.0481 4.8855062564; 75.0319 4.847663826; 100.0573 2.6149715972; 103.0227 3.004109143; + 116.0884 100; 117.0905 10.6040602224; 118.0869 3.7054420297; 128.0526 1.8423908372; 131.0359 1.5802234196; + 133.0438 1.5449256807; 147.0666 17.8266754868; 148.066 3.4863501617; 149.0551 2.6348672192; 190.1069 5.0634427805; + 191.1063 1.257158541; 192.1023 0.4508018332; 207.0333 2.4725309728; 218.1028 2.1301461153; + +Name: Histidine +DB.idx: -1 +rt: 10.58 +Class: Unknown +rt.sd: 0.003 +Num Peaks: 32 +39.022 16; 41.038 38; 41.039 12; 42.034 11; 43.041 7; +54.034 169; 55.042 104; 56.049 999; 56.05 9; 66.032 166; +66.033 34; 67.04 16; 68.048 86; 68.049 13; 69.044 41; +81.044 469; 82.052 695; 83.059 999; 93.044 606; 95.06 112; +110.07 999; 111.054 16; 112.086 2; 138.065 2; 156.074 999; + +Name: L-Alanine +DB.idx: -1 +rt: 10.58 +Class: Unknown +rt.sd: 0.003 +Num Peaks: 32 +73.0465 826983.38; 74.0481 70018.08; 75.0319 69475.73; 100.0573 37477.24; 103.0227 43054.28; +116.0884 1433179.62; 117.0905 151975.23; 118.0869 53105.64; 128.0526 26404.77; 131.0359 22647.44; +133.0438 22141.56; 147.0666 255488.28; 48.066 49965.66; 149.0551 37762.38; 190.1069 72568.23; +191.1063 18017.34; 192.1023 6460.8; 207.0333 35435.81; 218.1028 30528.82; + +Name: L-Leucine +DB.idx: -1 +rt: 10.58 +Class: Unknown +rt.sd: 0.003 +Num Peaks: 32 +59.0317 111211.31; 73.0465 1904156.25; 73.0887 176802.89; 74.0478 172098.67; 75.034 126044.58; +100.0578 148105.59; 102.0732 557823.12; 103.0737 58556.5; 116.0893 113683.96; 131.0348 50693.96; +133.0477 79174.27; 142.1041 51780.19; 147.0656 486292; 148.0669 84540.63; 149.0594 53340.05; +158.1362 4905104; 159.1367 769335.25; 159.1838 164298.34; 160.1347 213437.45; 170.0993 56866.69; +218.1033 189619.22; 232.155 215419.53; 233.1535 69567.91; 260.1492 87687.36; \ No newline at end of file diff -r 000000000000 -r e3d43b8c987b t/golm_ws_LibrarySearch_test.t --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/t/golm_ws_LibrarySearch_test.t Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,656 @@ +#! perl +use diagnostics; +use warnings; +no warnings qw/void/; +use strict; +no strict "refs" ; +use Test::More qw( no_plan ); +use FindBin ; +use Carp ; + +## Specific Modules +use lib $FindBin::Bin ; +my $binPath = $FindBin::Bin ; + + +use lib::golm_ws_api_test qw( :ALL ) ; + +## To launch the right sequence : API, MSP... +my $sequence = 'MSP' ; +my $current_test = 1 ; + + +#### #### ##### ###### ################################################ ###### ##### ##### ###### ###### + + ## START of API SEQUENCE ## + +#### #### ##### ###### ################################################ ###### ##### ##### ###### ###### + + +if ($sequence eq "API") { + + ## testing api module of golm wrapper. + ## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + print "\n\t\t\t * * * * * * \n" ; + print "\t * * * - - - Test Golm API module - - - * * * \n\n" ; + + ## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +# ARGS : $ws_url, $ws_proxy +# Structure of res : @ret = [ %val1, %val2, ... %valN ] +print "\n** Test $current_test test_query_golm with default parameters **\n" ; $current_test++; +is_deeply( test_query_golmTest("http://gmd.mpimp-golm.mpg.de", "http://gmd.mpimp-golm.mpg.de/webservices/wsLibrarySearch.asmx"), +1, +"Method \'test_query_golm\' Test Golm webservice with default spectrum"); + +print "\n- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n" ; + + + +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +# ARGS : $ws_url, $ws_proxy +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +print "\n** Test $current_test connectWSlibrarySearchGolm with real uri and proxy **\n" ; $current_test++; +isa_ok( connectWSlibrarySearchGolmTest("http://gmd.mpimp-golm.mpg.de", "http://gmd.mpimp-golm.mpg.de/webservices/wsLibrarySearch.asmx"), 'SOAP::Lite' ); + + + +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +# ARGS : $ri, $riWindow, $gcColumn, $spectrum, $maxHits, $JaccardDistanceThreshold, +# $s12GowerLegendreDistanceThreshold,$DotproductDistanceThreshold,$HammingDistanceThreshold, +# $EuclideanDistanceThreshold,$ws_url, $ws_proxy,$default_ri, $default_ri_window, $default_gc_column +# Structure of res : @limited_hits = [ %val1, %val2, ... %valN ], @json_res = [ ojson1, ojson2,... ] +print "\n** Test $current_test LibrarySearch with a list of mzs, intensities and real search parameters **\n" ; $current_test++; +is_deeply(LibrarySearchTest(1898, 5, "VAR5", "70 3 71 3 72 16 73 999 74 87 75 78 76 4 77 5 81 1 82 6 83 13 84 4 85 3 86 4 87 5 88 4 89 52 90 4 91 2 97 2 98 1 99 4 100 12 101 16 102 9 103 116 104 11 105 26 106 2 107 1 111 1 112 1 113 4 114 11 115 7 116 5 117 93 118 9 119 8 126 1 127 3 128 3 129 101 130 19 131 25 132 4 133 60 134 8 135 4 140 1 141 1 142 4 143 13 144 2 145 6 146 1 147 276 148 44 149 27 150 3 151 1 156 1 157 70 158 12 159 5 160 148 161 26 162 7 163 8 164 1 168 1 169 2 170 1 172 3 173 4 174 1 175 4 177 4 186 2 187 1 189 28 190 7 191 13 192 2 193 1 201 5 202 1 203 3 204 23 205 162 206 31 207 16 208 2 210 2 214 1 215 2 216 8 217 88 218 18 219 8 220 1 221 6 222 1 229 23 230 6 231 11 232 3 233 4 234 3 235 1 243 1 244 2 245 1 246 2 247 1 256 1 262 3 263 1 269 2 270 1 274 4 275 1 277 4 278 1 291 7 292 2 293 1 300 1 305 4 306 1 307 4 308 1 318 1 319 122 320 37 321 17 322 3 323 1 343 1 364 2 365 1", + 2, 0.9, 0.9, 0.5, 500, 0.5,"http://gmd.mpimp-golm.mpg.de", "http://gmd.mpimp-golm.mpg.de/webservices/wsLibrarySearch.asmx",1500, 3000, "VAR5"), + + [ + { + 'analyteID' => '0a2b3536-2245-4c0e-bdbc-495766eeec67', + 'metaboliteID' => '68513255-fc44-4041-bc4b-4fd2fae7541d', + 'analyteName' => 'Glucose (1MEOX) (5TMS) BP', + 'spectrumName' => 'Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-23]', + 'EuclideanDistance' => '0.00648652157', + 'HammingDistance' => 51, + 'ri' => '1899.05493', + 'spectrumID' => 'dd5bb721-ce4f-4cec-99ff-de2cb818304d', + 's12GowerLegendreDistance' => '0.404159725', + 'riDiscrepancy' => '1.054953', + 'DotproductDistance' => '0.00376573764', + 'JaccardDistance' => '0.2849162' + }, + { + 'DotproductDistance' => '0.0041610254', + 'JaccardDistance' => '0.238709673', + 'ri' => '1897.25439', + 'spectrumID' => 'd00de57d-6fab-49d0-9aee-25e259da9180', + 's12GowerLegendreDistance' => '0.367506444', + 'riDiscrepancy' => '0.745605469', + 'analyteName' => 'Idose (1MEOX) (5TMS) BP', + 'spectrumName' => 'Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]', + 'EuclideanDistance' => '0.007327365', + 'HammingDistance' => 37, + 'analyteID' => '6f4e926f-d7ef-47b6-a52c-91ff88ca567a', + 'metaboliteID' => 'ab025068-f464-4bc6-9c92-994c29387db2' + } + ] + , + "Method \'LibrarySearch\' returns a list of hits for a spectrum and parameters given in argument"); + + +print "\n- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n" ; + +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +# ARGS : $ri, $riWindow, $gcColumn, $spectrum, $maxHits, $JaccardDistanceThreshold, +# $s12GowerLegendreDistanceThreshold,$DotproductDistanceThreshold,$HammingDistanceThreshold, +# $EuclideanDistanceThreshold,$ws_url, $ws_proxy,$default_ri, $default_ri_window, $default_gc_column +# Structure of res : @ret = [ %val1, %val2, ... %valN ] +print "\n** Test $current_test BUG LibrarySearch with a list of mzs, intensities and empty spectrum **\n" ; $current_test++; +is_deeply(LibrarySearchTest(1898, 5, "VAR5", "", 2, 0.9, 0.9, 0.5, 500, 0.5,"http://gmd.mpimp-golm.mpg.de", "http://gmd.mpimp-golm.mpg.de/webservices/wsLibrarySearch.asmx",1500, 3000, "VAR5"), +[], +"Method \'LibrarySearch\' returns a list of hits for a spectrum and parameters given in argument"); + +print "\n- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n" ; + + + + +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +# ARGS : $results,$JaccardDistanceThreshold,$s12GowerLegendreDistanceThreshold, +# $DotproductDistanceThreshold,$HammingDistanceThreshold,$EuclideanDistanceThreshold +# Structure of res : @ret = [ %val1, %val2, ... %valN ] + +my $results = [ + { + 's12GowerLegendreDistance' => '0.404159725', + 'JaccardDistance' => '0.2849162', + 'ri' => '1899.05493', + 'metaboliteID' => '68513255-fc44-4041-bc4b-4fd2fae7541d', + 'EuclideanDistance' => '0.00648652157', + 'HammingDistance' => '51', + 'analyteID' => '0a2b3536-2245-4c0e-bdbc-495766eeec67', + 'spectrumID' => 'dd5bb721-ce4f-4cec-99ff-de2cb818304d', + 'DotproductDistance' => '0.00376573671', + 'riDiscrepancy' => '1.054953', + 'spectrumName' => 'Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-23]', + 'analyteName' => 'Glucose (1MEOX) (5TMS) BP' + }, + { + 'analyteName' => 'Idose (1MEOX) (5TMS) BP', + 'spectrumName' => 'Idose (1MEOX) (5TMS) BP [A191005-ambient-na-3]', + 'riDiscrepancy' => '0.745605469', + 'ri' => '1897.25439', + 'metaboliteID' => 'ab025068-f464-4bc6-9c92-994c29387db2', + 'JaccardDistance' => '0.835855663', + 's12GowerLegendreDistance' => '0.771266937', + 'DotproductDistance' => '0.0228821356', + 'HammingDistance' => '718', + 'EuclideanDistance' => '0.007299051', + 'analyteID' => '6f4e926f-d7ef-47b6-a52c-91ff88ca567a', + 'spectrumID' => '274f5578-3087-4c10-8a6c-6ffa6eb4bd6c' + } + ] ; +print "\n** Test $current_test filter_scores_golm_results with results and thresholds **\n" ; $current_test++; +is_deeply(filter_scores_golm_resultsTest($results, 0.9, 0.9, 0.5, 500, 0.5), + [ + { + 's12GowerLegendreDistance' => '0.404159725', + 'DotproductDistance' => '0.00376573671', + 'spectrumName' => 'Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-23]', + 'analyteID' => '0a2b3536-2245-4c0e-bdbc-495766eeec67', + 'riDiscrepancy' => '1.054953', + 'ri' => '1899.05493', + 'analyteName' => 'Glucose (1MEOX) (5TMS) BP', + 'HammingDistance' => 51, + 'spectrumID' => 'dd5bb721-ce4f-4cec-99ff-de2cb818304d', + 'JaccardDistance' => '0.2849162', + 'metaboliteID' => '68513255-fc44-4041-bc4b-4fd2fae7541d', + 'EuclideanDistance' => '0.00648652157' + } + ], +"Method \'filter_scores_golm_results\' returns results wich have distance scores under thresholds"); + +print "\n- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n" ; + + + +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +# ARGS : $results,$JaccardDistanceThreshold,$s12GowerLegendreDistanceThreshold, +# $DotproductDistanceThreshold,$HammingDistanceThreshold,$EuclideanDistanceThreshold +# Structure of res : @ret = [ %val1, %val2, ... %valN ] + +$results = [ + { + 's12GowerLegendreDistance' => '0.404159725', + 'JaccardDistance' => '0.9849162', + 'ri' => '1899.05493', + 'metaboliteID' => '68513255-fc44-4041-bc4b-4fd2fae7541d', + 'EuclideanDistance' => '0.00648652157', + 'HammingDistance' => '51', + 'analyteID' => '0a2b3536-2245-4c0e-bdbc-495766eeec67', + 'spectrumID' => 'dd5bb721-ce4f-4cec-99ff-de2cb818304d', + 'DotproductDistance' => '0.00376573671', + 'riDiscrepancy' => '1.054953', + 'spectrumName' => 'Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-23]', + 'analyteName' => 'Glucose (1MEOX) (5TMS) BP' + }, + { + 'analyteName' => 'Idose (1MEOX) (5TMS) BP', + 'spectrumName' => 'Idose (1MEOX) (5TMS) BP [A191005-ambient-na-3]', + 'riDiscrepancy' => '0.745605469', + 'ri' => '1897.25439', + 'metaboliteID' => 'ab025068-f464-4bc6-9c92-994c29387db2', + 'JaccardDistance' => '0.835855663', + 's12GowerLegendreDistance' => '0.771266937', + 'DotproductDistance' => '0.0228821356', + 'HammingDistance' => '718', + 'EuclideanDistance' => '0.007299051', + 'analyteID' => '6f4e926f-d7ef-47b6-a52c-91ff88ca567a', + 'spectrumID' => '274f5578-3087-4c10-8a6c-6ffa6eb4bd6c' + } + ] ; + +print "\n** Test $current_test filter_scores_golm_results with results having too high distance scores **\n" ; $current_test++; +is_deeply(filter_scores_golm_resultsTest($results, 0.9, 0.9, 0.5, 500, 0.5), + [], +"Method \'filter_scores_golm_results\' returns results wich have distance scores under thresholds"); + +print "\n- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n" ; + + + +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +# ARGS : $results +# Structure of res : @ret = [ %val1, %val2, ... %valN ] + +$results = [ + { + 's12GowerLegendreDistance' => '0.404159725', + 'JaccardDistance' => '0.9849162', + 'ri' => '1899.05493', + 'metaboliteID' => '68513255-fc44-4041-bc4b-4fd2fae7541d', + 'EuclideanDistance' => '0.00648652157', + 'HammingDistance' => '51', + 'analyteID' => '0a2b3536-2245-4c0e-bdbc-495766eeec67', + 'spectrumID' => 'dd5bb721-ce4f-4cec-99ff-de2cb818304d', + 'DotproductDistance' => '0.00376573671', + 'riDiscrepancy' => '1.054953', + 'spectrumName' => 'Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-23]', + 'analyteName' => 'Glucose (1MEOX) (5TMS) BP' + }, + { + 's12GowerLegendreDistance' => '0.404159725', + 'JaccardDistance' => '0.9849162', + 'ri' => '1899.05493', + 'metaboliteID' => '68513255-fc44-4041-bc4b-4fd2fae7541d', + 'EuclideanDistance' => '0.00648652157', + 'HammingDistance' => '51', + 'analyteID' => '0a2b3536-2245-4c0e-bdbc-495766eeec67', + 'spectrumID' => 'dd5bb721-ce4f-4cec-99ff-de2cb818304d', + 'DotproductDistance' => '0.07376573671', + 'riDiscrepancy' => '1.054953', + 'spectrumName' => 'Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-23]', + 'analyteName' => 'Glucose (1MEOX) (5TMS) BP' + } + ] ; + +print "\n** Test $current_test filter_replica_results with real parameters **\n" ; $current_test++; +is_deeply(filter_replica_resultsTest($results), + [ + { + 's12GowerLegendreDistance' => '0.404159725', + 'JaccardDistance' => '0.9849162', + 'ri' => '1899.05493', + 'metaboliteID' => '68513255-fc44-4041-bc4b-4fd2fae7541d', + 'EuclideanDistance' => '0.00648652157', + 'HammingDistance' => '51', + 'analyteID' => '0a2b3536-2245-4c0e-bdbc-495766eeec67', + 'spectrumID' => 'dd5bb721-ce4f-4cec-99ff-de2cb818304d', + 'DotproductDistance' => '0.00376573671', + 'riDiscrepancy' => '1.054953', + 'spectrumName' => 'Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-23]', + 'analyteName' => 'Glucose (1MEOX) (5TMS) BP' + } + ], +"Method \'filter_replica_results\' returns results with unique spectra with lowest dotproduct"); + +print "\n- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n" ; + + + + +} + + +#### #### ##### ###### ################################################ ###### ##### ##### ###### ###### + + ## START of MSP SEQUENCE ## + +#### #### ##### ###### ################################################ ###### ##### ##### ###### ###### + + +elsif ($sequence eq "MSP") { + + ## testing msp module of golm wrapper. + ## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + print "\n\t\t\t * * * * * * \n" ; + print "\t * * * - - - Test MSP parsing module - - - * * * \n\n" ; + + ## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +# ARGS : $msp_file, $mzRes +# Structure of res: [ $arr_ref1 , $arr_ref2 ... $arr_refN ] +print "\n** Test $current_test get_mzs from a .msp file normal parameters **\n" ; $current_test++; +is_deeply( get_mzsTest('./data/inputSpectra_unit_test.msp',0), + [ + [ + 73, + 74, + 75, + 100, + 103, + 116, + 117, + 118, + 128, + 131, + 133, + 147, + 48, + 149, + 190, + 191, + 192, + 207, + 218 + ] + ], +"Method \'get_mzs\' return an array of arrays refs containing mzs of all the spectra from a msp file"); + + + + +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +# ARGS : $msp_file, $mzRes +# Structure of res: [ $arr_ref1 , $arr_ref2 ... $arr_refN ] +print "\n** Test $current_test get_mzs from a .msp file: specific mzRes **\n" ; $current_test++; +is_deeply( get_mzsTest('./data/inputSpectra_unit_test.msp',2), + [ + [ + '73.05', + '74.05', + '75.03', + '100.06', + '103.02', + '116.09', + '117.09', + '118.09', + '128.05', + '131.04', + '133.04', + '147.07', + '48.07', + '149.06', + '190.11', + '191.11', + '192.10', + '207.03', + '218.10' + ] + ], +"Method \'get_mzs\' return an array of arrays refs containing mzs of all the spectra from a msp file "); + + + + +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +# ARGS : $msp_file, $mzRes +# Structure of res: [ $arr_ref1 , $arr_ref2 ... $arr_refN ] +print "\n** Test $current_test get_mzs from a .msp file: too big mzRes **\n" ; $current_test++; +is_deeply( get_mzsTest('./data/inputSpectra_unit_test.msp',10), + [ + [ + '73.0465000000', + '74.0481000000', + '75.0319000000', + '100.0573000000', + '103.0227000000', + '116.0884000000', + '117.0905000000', + '118.0869000000', + '128.0526000000', + '131.0359000000', + '133.0438000000', + '147.0666000000', + '48.0660000000', + '149.0551000000', + '190.1069000000', + '191.1063000000', + '192.1023000000', + '207.0333000000', + '218.1028000000' + ] + ], +"Method \'get_mzs\' return an array of arrays refs containing mzs of all the spectra from a msp file "); + + + + + +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +# ARGS : $msp_file +# Structure of res: [ $arr_ref1 , $arr_ref2 ... $arr_refN ] +print "\n** Test $current_test get_intensities from a .msp file **\n" ; $current_test++; +is_deeply(get_intensitiesTest('./data/inputSpectra_unit_test.msp'), + [ + [ + '826983.38', + '70018.08', + '69475.73', + '37477.24', + '43054.28', + '1433179.62', + '151975.23', + '53105.64', + '26404.77', + '22647.44', + '22141.56', + '255488.28', + '49965.66', + '37762.38', + '72568.23', + '18017.34', + '6460.8', + '35435.81', + '30528.82' + ] + ], +"Method \'get_mzs\' return an array of arrays refs containing mzs of all the spectra from a msp file"); + + + + + +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +# ARGS : $inputSpectra,$mzRes +# Structure of res: [ $arr_ref1 , $arr_ref2 ... $arr_refN ] +print "\n** Test $current_test get_masses_from_stringTest from string of mzs and intensities **\n" ; $current_test++; +is_deeply(get_masses_from_stringTest('70 3 71 3 72 16 73 999 74 87 75 78 76 4 77 5 81 1 82 6 83 13 84 4 85 3 86 4 87 5 88 4 89 52 90 4 91 2 97 2 98 1 99 4 100 + 12 101 16 102 9 103 116 104 11 105 26 106 2 107 1 111 1 112 1 113 4 114 11 115 7 116 5 117 93 118 9 119 8 126 1 127 3 128 3 129 101 130 19 131 25 132 4 133 60 134 8 135 4 140 + 1 141 1 142 4 143 13 144 2 145 6 146 1 147 276 148 44 149 27 150 3 151 1 156 1 157 70 158 12 159 5 160 148 161 26 162 7 163 8 164 1 168 1 169 2 170 1 172 3 173 4 174 1 175 4 + 177 4 186 2 187 1 189 28 190 7 191 13 192 2 193 1 201 5 202 1 203 3 204 23 205 162 206 31 207 16 208 2 210 2 214 1 215 2 216 8 217 88 218 18 219 8 220 1 221 6 222 1 229 23 + 230 6 231 11 232 3 233 4 234 3 235 1 243 1 244 2 245 1 246 2 247 1 256 1 262 3 263 1 269 2 270 1 274 4 275 1 277 4 278 1 291 7 292 2 293 1 300 1 305 4 306 1 307 4 308 1 318 + 1 319 122 320 37 321 17 322 3 323 1 343 1 364 2 365 1', 0), + [ + '70', '71', '72', '73', '74', '75', '76', '77', '81', '82', '83', '84', '85', '86', '87', '88', '89', '90', '91', '97', '98', '99', '100', '101', '102', '103', '104', '105', '106', '107', '111', '112', '113', '114', '115', '116', '117', '118', '119', '126', '127', '128', '129', '130', '131', '132', '133', '134', '135', '140', '141', '142', '143', '144', '145', '146', '147', '148', '149', '150', '151', '156', '157', '158', '159', '160', '161', '162', '163', '164', '168', '169', '170', '172', '173', '174', '175', '177', '186', '187', '189', '190', '191', '192', '193', '201', '202', '203', '204', '205', '206', '207', '208', '210', '214', '215', '216', '217', '218', '219', '220', '221', '222', '229', '230', '231', '232', '233', '234', '235', '243', '244', '245', '246', '247', '256', '262', '263', '269', '270', '274', '275', '277', '278', '291', '292', '293', '300', '305', '306', '307', '308', '318', '319', '320', '321', '322', '323', '343', '364', '365' + ], +"Method \'get_masses_from_stringTest\' return an array containing all masses from a string"); + + + + +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +# ARGS : $inputSpectra +# Structure of res: [ $arr_ref1 , $arr_ref2 ... $arr_refN ] +print "\n** Test $current_test get_intensities_from_stringTest from string of mzs and intensities **\n" ; $current_test++; +is_deeply(get_intensities_from_stringTest("70 3 71 3 72 16 73 999 74 87 75 78 76 4 77 5 81 1 82 6 83 13 84 4 85 3 86 4 87 5 88 4 89 52 90 4 91 2 97 2 98 1 99 4 100 + 12 101 16 102 9 103 116 104 11 105 26 106 2 107 1 111 1 112 1 113 4 114 11 115 7 116 5 117 93 118 9 119 8 126 1 127 3 128 3 129 101 130 19 131 25 132 4 133 60 134 8 135 4 140 + 1 141 1 142 4 143 13 144 2 145 6 146 1 147 276 148 44 149 27 150 3 151 1 156 1 157 70 158 12 159 5 160 148 161 26 162 7 163 8 164 1 168 1 169 2 170 1 172 3 173 4 174 1 175 4 + 177 4 186 2 187 1 189 28 190 7 191 13 192 2 193 1 201 5 202 1 203 3 204 23 205 162 206 31 207 16 208 2 210 2 214 1 215 2 216 8 217 88 218 18 219 8 220 1 221 6 222 1 229 23 + 230 6 231 11 232 3 233 4 234 3 235 1 243 1 244 2 245 1 246 2 247 1 256 1 262 3 263 1 269 2 270 1 274 4 275 1 277 4 278 1 291 7 292 2 293 1 300 1 305 4 306 1 307 4 308 1 318 + 1 319 122 320 37 321 17 322 3 323 1 343 1 364 2 365 1"), + [ + '3', '3', '16', '999', '87', '78', '4', '5', '1', '6', '13', '4', '3', '4', '5', '4', '52', '4', '2', '2', '1', '4', '12', '16', '9', '116', '11', '26', '2', '1', '1', '1', '4', '11', '7', '5', '93', '9', '8', '1', '3', '3', '101', '19', '25', '4', '60', '8', '4', '1', '1', '4', '13', '2', '6', '1', '276', '44', '27', '3', '1', '1', '70', '12', '5', '148', '26', '7', '8', '1', '1', '2', '1', '3', '4', '1', '4', '4', '2', '1', '28', '7', '13', '2', '1', '5', '1', '3', '23', '162', '31', '16', '2', '2', '1', '2', '8', '88', '18', '8', '1', '6', '1', '23', '6', '11', '3', '4', '3', '1', '1', '2', '1', '2', '1', '1', '3', '1', '2', '1', '4', '1', '4', '1', '7', '2', '1', '1', '4', '1', '4', '1', '1', '122', '37', '17', '3', '1', '1', '2', '1' + ], +"Method \'get_intensities_from_stringTest\' return an array containing all intensities from a string"); + + + + + +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +# ARGS : $mzs,$intensities +# Structure of res: [ $arr_ref1 , $arr_ref2 ... $arr_refN ] +print "\n** Test $current_test encode_spectrum_for_query from mzs and intensities arrays **\n" ; $current_test++; + +my $mzs = [ + [73,147,157,160,205,217,272,319,320], + [73,129,147,157,160,205,217,319,320] + ] ; + +my $intensities = [ + [5764652,5244020,3561241,3454586,4437872,3601276,30900.41,5352581,3587208], + [5551756,3361335,5231997,3641748,3947240,4374348,3683153,5377373,3621938] + ]; + +is_deeply(encode_spectrum_for_queryTest($mzs,$intensities), +[ + '73 5764652 147 5244020 157 3561241 160 3454586 205 4437872 217 3601276 272 30900.41 319 5352581 320 3587208 ', + '73 5551756 129 3361335 147 5231997 157 3641748 160 3947240 205 4374348 217 3683153 319 5377373 320 3621938 ', +], +"Method \'encode_spectrum_for_query\' return an array containing WS formatted spectrum strings"); + + + + +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +# ARGS : $mzs,$intensities +# Structure of res: [ $arr_ref1 , $arr_ref2 ... $arr_refN ] +print "\n** Test $current_test encode_spectrum_for_query from empty mzs and intensities arrays **\n" ; $current_test++; + +$mzs = [] ; + +$intensities = []; + +is_deeply(encode_spectrum_for_queryTest($mzs,$intensities), +[], +"Method \'encode_spectrum_for_query\' return an array containing WS formatted spectrum strings"); + + + +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +# ARGS : $mzs,$intensities +# Structure of res: [ $arr_ref1 , $arr_ref2 ... $arr_refN ] +print "\n** Test $current_test encode_spectrum_for_query from undef mzs and intensities arrays **\n" ; $current_test++; +is_deeply(encode_spectrum_for_queryTest(undef,undef), +[], +"Method \'encode_spectrum_for_query\' return an array containing WS formatted spectrum strings"); + + + + +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +# ARGS : $mzs_res_sorted, $maxIons +# Structure of res: [ $arr_ref1 , $arr_ref2 ... $arr_refN ] +print "\n** Test $current_test keep_only_max_masses from mzs arrays according to a max ions given in argument **\n" ; $current_test++; +is_deeply(keep_only_max_massesTest( + [ + '73', '147', '205', '160', '319', '103', '129', '117', '217', '74', '75', '157', '133', '89', '148', '320', '206', '189', '149', '105', '161', '131', '204', '229', '130', '218', '321', '72', '101', '207', '83', '143', '191', '100', '158', '104', '114', '231', '102', '118', '119', '134', '163', '216', '219', '115', '162', '190', '291', '82', '145', '221', '230', '77', '87', '116', '159', '201', '76', '84', '86', '88', '90', '99', '113', '132', '135', '142', '173', '175', '177', '233', '274', '277', '305', '307', '70', '71', '85', '127', '128', '150', '172', '203', '232', '234', '262', '322', '91', '97', '106', '144', '169', '186', '192', '208', '210', '215', '244', '246', '269', '292', '364', '81', '98', '107', '111', '112', '126', '140', '141', '146', '151', '156', '164', '168', '170', '174', '187', '193', '202', '214', '220', '222', '235', '243', '245', '247', '256', '263', '270', '275', '278', '293', '300', '306', '308', '318', '323', '343', '365' + ], 2), + [ + '73', + '147' + ], +"Method \'keep_only_max_masses\' return an array containing the number of masses to send to Golm"); + + + +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +# ARGS : $mzs_res_sorted, $maxIons +# Structure of res: [ $arr_ref1 , $arr_ref2 ... $arr_refN ] +print "\n** Test $current_test keep_only_max_intensities from intensity arrays according to a max ions given in argument **\n" ; $current_test++; +is_deeply(keep_only_max_intensitiesTest( + [ + 999,276,162,148,122,116,101,93,88,87,78,70,60,52,44,37,31,28,27,26,26,25,23,23,19,18,17,16,16,16,13,13,13,12,12,11,11,11,9,9,8,8,8,8,8,7,7,7,7,6,6,6,6,5,5,5,5,5,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,3,3,3,3,3,3,3,3,3,3,3,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1 + ], 2), + [ + 999, + 276 + ], +"Method \'keep_only_max_intensities\' return an array containing the number of intensities to send to Golm"); + + + +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +# ARGS : $ref_mzs_res, $ref_ints_res +# Structure of res: [ mz1,mz2,... ] , [ int1,int2,... ] +print "\n** Test $current_test sorting_descending_intensities sort mzs and intensities arrays by descending intensity values **\n" ; $current_test++; +is_deeply(sorting_descending_intensities1Test( + [ + '70','71','72','73','74','75','76','77','81','82','83','84','85','86','87','88','89','90','91','97','98','99','100','101','102','103','104','105','106','107','111','112','113','114','115','116','117','118','119','126','127','128','129','130','131','132','133','134','135','140','141','142','143','144','145','146','147','148','149','150','151','156','157','158','159','160','161','162','163','164','168','169','170','172','173','174','175','177','186','187','189','190','191','192','193','201','202','203','204','205','206','207','208','210','214','215','216','217','218','219','220','221','222','229','230','231','232','233','234','235','243','244','245','246','247','256','262','263','269','270','274','275','277','278','291','292','293','300','305','306','307','308','318','319','320','321','322','323','343','364','365' + ], + [ + '3','3','16','999','87','78','4','5','1','6','13','4','3','4','5','4','52','4','2','2','1','4','12','16','9','116','11','26','2','1','1','1','4','11','7','5','93','9','8','1','3','3','101','19','25','4','60','8','4','1','1','4','13','2','6','1','276','44','27','3','1','1','70','12','5','148','26','7','8','1','1','2','1','3','4','1','4','4','2','1','28','7','13','2','1','5','1','3','23','162','31','16','2','2','1','2','8','88','18','8','1','6','1','23','6','11','3','4','3','1','1','2','1','2','1','1','3','1','2','1','4','1','4','1','7','2','1','1','4','1','4','1','1','122','37','17','3','1','1','2','1' + ]), + [ + '73','147','205','160','319','103','129','117','217','74','75','157','133','89','148','320','206','189','149','105','161','131','204','229','130','218','321','72','101','207','83','143','191','100','158','104','114','231','102','118','119','134','163','216','219','115','162','190','291','82','145','221','230','77','87','116','159','201','76','84','86','88','90','99','113','132','135','142','173','175','177','233','274','277','305','307','70','71','85','127','128','150','172','203','232','234','262','322','91','97','106','144','169','186','192','208','210','215','244','246','269','292','364','81','98','107','111','112','126','140','141','146','151','156','164','168','170','174','187','193','202','214','220','222','235','243','245','247','256','263','270','275','278','293','300','306','308','318','323','343','365' + ], +"Method \'sorting_descending_intensities\' return the arrays of mz sorted accordingly to the rearrangment of the ints array"); + + + + +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +# ARGS : $ref_mzs_res, $ref_ints_res +# Structure of res: [ mz1,mz2,... ] , [ int1,int2,... ] +print "\n** Test $current_test sorting_descending_intensities sort mzs and intensities arrays by descending intensity values **\n" ; $current_test++; +is_deeply(sorting_descending_intensities2Test( + [ + '70','71','72','73','74','75','76','77','81','82','83','84','85','86','87','88','89','90','91','97','98','99','100','101','102','103','104','105','106','107','111','112','113','114','115','116','117','118','119','126','127','128','129','130','131','132','133','134','135','140','141','142','143','144','145','146','147','148','149','150','151','156','157','158','159','160','161','162','163','164','168','169','170','172','173','174','175','177','186','187','189','190','191','192','193','201','202','203','204','205','206','207','208','210','214','215','216','217','218','219','220','221','222','229','230','231','232','233','234','235','243','244','245','246','247','256','262','263','269','270','274','275','277','278','291','292','293','300','305','306','307','308','318','319','320','321','322','323','343','364','365' + ], + [ + '3','3','16','999','87','78','4','5','1','6','13','4','3','4','5','4','52','4','2','2','1','4','12','16','9','116','11','26','2','1','1','1','4','11','7','5','93','9','8','1','3','3','101','19','25','4','60','8','4','1','1','4','13','2','6','1','276','44','27','3','1','1','70','12','5','148','26','7','8','1','1','2','1','3','4','1','4','4','2','1','28','7','13','2','1','5','1','3','23','162','31','16','2','2','1','2','8','88','18','8','1','6','1','23','6','11','3','4','3','1','1','2','1','2','1','1','3','1','2','1','4','1','4','1','7','2','1','1','4','1','4','1','1','122','37','17','3','1','1','2','1' + ]), + [ + 999,276,162,148,122,116,101,93,88,87,78,70,60,52,44,37,31,28,27,26,26,25,23,23,19,18,17,16,16,16,13,13,13,12,12,11,11,11,9,9,8,8,8,8,8,7,7,7,7,6,6,6,6,5,5,5,5,5,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,3,3,3,3,3,3,3,3,3,3,3,3,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1 + ], +"Method \'sorting_descending_intensities\' return the arrays of ints sorted by descending intensity values"); + + + +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +# ARGS : $ref_mzs_res, $ref_ints_res +# Structure of res: [ mz1,mz2,... ] , [ int1,int2,... ] +print "\n** Test $current_test sorting_descending_intensities remove redundant masses **\n" ; $current_test++; +is_deeply(remove_redundants1Test( + [ + '70','71','71','73' + ], + [ + '147','259','276','45' + ]), + [ + '70','71','73' + ], +"Method \'sorting_descending_intensities\' return the arrays of masses of non redundant ions"); + + + +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +# ARGS : $ref_mzs_res, $ref_ints_res +# Structure of res: [ mz1,mz2,... ] , [ int1,int2,... ] +print "\n** Test $current_test sorting_descending_intensities remove redundant masses **\n" ; $current_test++; +is_deeply(remove_redundants2Test( + [ + '70','71','71','73' + ], + [ + '147','259','276','45' + ]), + [ + '147','276','45' + ], +"Method \'sorting_descending_intensities\' return the arrays of ints of non redundant ions"); + + + +## - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +# ARGS : $uniq_total_intensities +# Structure of res: [ [int1,int2,...] , ... ] +print "\n** Test $current_test apply_relative_intensity make intensities to relative **\n" ; $current_test++; +is_deeply(apply_relative_intensityTest( + [ + [ + '1433179.62','826983.38','255488.28','151975.23','72568.23','70018.08','69475.73','53105.64','49965.66','43054.28','37762.38','37477.24','35435.81','30528.82','26404.77','22647.44','22141.56','18017.34','6460.8' + ] + ], + ), + [ + [ + '100','57.7027030289476','17.8266754867753','10.6040602224025','5.063442780466','4.88550625636164','4.84766382597598','3.7054420296599','3.48635016174735','3.00410914299772','2.63486721922546','2.61497159720985','2.47253097277507','2.13014611525107','1.84239083723504','1.58022341958784','1.54492568070428','1.25715854095106','0.450801833199386' + ] + ], +"Method \'apply_relative_intensity\' return the arrays of relativ intensities"); + + + +} +else { + croak "Can\'t launch any test : no sequence clearly defined !!!!\n" ; +} + diff -r 000000000000 -r e3d43b8c987b t/lib/golm_ws_api_test.pm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/t/lib/golm_ws_api_test.pm Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,172 @@ +package lib::golm_ws_api_test ; + +use diagnostics; # this gives you more debugging information +use warnings; # this warns you of bad practices +use strict; # this prevents silly errors +use Exporter ; +use Carp ; + +use Data::Dumper ; + +our $VERSION = "1.0"; +our @ISA = qw(Exporter); +our @EXPORT = qw( keep_only_max_massesTest keep_only_max_intensitiesTest test_query_golmTest connectWSlibrarySearchGolmTest LibrarySearchTest encode_spectrum_for_queryTest get_mzsTest get_intensitiesTest get_masses_from_stringTest get_intensities_from_stringTest sorting_descending_intensities1Test sorting_descending_intensities2Test remove_redundants1Test remove_redundants2Test filter_scores_golm_resultsTest filter_replica_resultsTest apply_relative_intensityTest); +our %EXPORT_TAGS = ( ALL => [qw( keep_only_max_massesTest keep_only_max_intensitiesTest test_query_golmTest connectWSlibrarySearchGolmTest LibrarySearchTest encode_spectrum_for_queryTest get_mzsTest get_intensitiesTest get_masses_from_stringTest get_intensities_from_stringTest sorting_descending_intensities1Test sorting_descending_intensities2Test remove_redundants1Test remove_redundants2Test filter_scores_golm_resultsTest filter_replica_resultsTest apply_relative_intensityTest)] ); + + +use lib::golm_ws_api qw( :ALL ) ; +use lib::msp qw( :ALL ) ; +use lib::output qw( :ALL ) ; + +### Test API module ### + +sub test_query_golmTest { + my ($ws_url, $ws_proxy) = @_; + my $oBih = lib::golm_ws_api->new() ; + my ($status) = $oBih->test_query_golm($ws_url, $ws_proxy) ; + return ($status) ; +} + + +sub connectWSlibrarySearchGolmTest { + my ($ws_url, $ws_proxy) = @_ ; + my $oBih = lib::golm_ws_api->new() ; + my ($soap) = $oBih->connectWSlibrarySearchGolm($ws_url, $ws_proxy) ; + return ($soap) ; +} + + +sub LibrarySearchTest { + my ($ri, $riWindow, $gcColumn, $spectrum, $maxHits, $JaccardDistanceThreshold, + $s12GowerLegendreDistanceThreshold,$DotproductDistanceThreshold,$HammingDistanceThreshold, + $EuclideanDistanceThreshold,$ws_url, $ws_proxy,$default_ri, $default_ri_window, $default_gc_column) = @_ ; + my $oBih = lib::golm_ws_api->new() ; + my ($limited_hits) =$oBih->LibrarySearch($ri, $riWindow, $gcColumn, $spectrum, $maxHits, $JaccardDistanceThreshold, + $s12GowerLegendreDistanceThreshold,$DotproductDistanceThreshold,$HammingDistanceThreshold, + $EuclideanDistanceThreshold,$ws_url, $ws_proxy,$default_ri, $default_ri_window, $default_gc_column) ; + return ($limited_hits) ; +} + + +sub filter_scores_golm_resultsTest { + my ($results,$JaccardDistanceThreshold,$s12GowerLegendreDistanceThreshold, + $DotproductDistanceThreshold,$HammingDistanceThreshold,$EuclideanDistanceThreshold) = @_ ; + my $oBih = lib::golm_ws_api->new() ; + my ($filtered_res_before_hits_limited) = $oBih->filter_scores_golm_results($results,$JaccardDistanceThreshold,$s12GowerLegendreDistanceThreshold, + $DotproductDistanceThreshold,$HammingDistanceThreshold,$EuclideanDistanceThreshold) ; + return ($filtered_res_before_hits_limited) ; +} + + +sub filter_replica_resultsTest { + my ($results) = @_ ; + my $oBih = lib::golm_ws_api->new() ; + my ($sortAnalytes) = $oBih->filter_replica_results($results) ; + return ($sortAnalytes) ; +} + + + + +### Test MSP module ### + +sub get_mzsTest { + my ($inputSpectra, $mzRes) = @_; + my $omsp = lib::msp->new(); + my $mzs = $omsp->get_mzs ($inputSpectra, $mzRes) ; + return($mzs) ; +} + + +sub get_intensitiesTest { + my ($inputSpectra) = @_; + my $omsp = lib::msp->new(); + my $intensities = $omsp->get_intensities($inputSpectra) ; + return($intensities) ; +} + + +sub get_masses_from_stringTest { + my ($inputSpectra, $mzRes) = @_; + my $omsp = lib::msp->new(); + my ($ref_mzs_res) = $omsp->get_masses_from_string($inputSpectra, $mzRes) ; + return($ref_mzs_res) ; +} + + +sub get_intensities_from_stringTest { + my ($inputSpectra) = @_; + my $omsp = lib::msp->new(); + my ($ref_ints_res) = $omsp->get_intensities_from_string($inputSpectra) ; + return($ref_ints_res) ; +} + + +sub keep_only_max_massesTest { + my ($ref_mzs_res, $maxIons) = @_; + my $omsp = lib::msp->new(); + my ($mzs_res_sorted) = $omsp->keep_only_max_masses($ref_mzs_res, $maxIons) ; + return($mzs_res_sorted) ; +} + + +sub keep_only_max_intensitiesTest { + my ($ref_ints_res, $maxIons) = @_; + my $omsp = lib::msp->new(); + my ($ints_res_sorted) = $omsp->keep_only_max_intensities($ref_ints_res, $maxIons) ; + return($ints_res_sorted) ; +} + + +sub sorting_descending_intensities1Test { + my ($uniq_total_masses, $uniq_total_intensities) = @_; + my $omsp = lib::msp->new(); + my ($mzs_res_sorted, $ints_res_sorted) = $omsp->sorting_descending_intensities($uniq_total_masses, $uniq_total_intensities) ; + return($mzs_res_sorted) ; +} + + +sub sorting_descending_intensities2Test { + my ($uniq_total_masses, $uniq_total_intensities) = @_; + my $omsp = lib::msp->new(); + my ($mzs_res_sorted, $ints_res_sorted) = $omsp->sorting_descending_intensities($uniq_total_masses, $uniq_total_intensities) ; + return($ints_res_sorted) ; +} + + +sub encode_spectrum_for_queryTest { + my ($mzs_res_sorted, $relative_ints_res) = @_; + my $omsp = lib::msp->new(); + my $encoded_spectra = $omsp->encode_spectrum_for_query($mzs_res_sorted, $relative_ints_res) ; + return ($encoded_spectra) ; +} + + +sub remove_redundants1Test { + my ($ref_mzs_res, $ref_ints_res) = @_; + my $omsp = lib::msp->new(); + my ($uniq_masses , $uniq_intensities) = $omsp->remove_redundants($ref_mzs_res, $ref_ints_res, $ref_mzs_res, $ref_ints_res) ; + return ($uniq_masses ) ; +} + + +sub remove_redundants2Test { + my ($ref_mzs_res, $ref_ints_res) = @_; + my $omsp = lib::msp->new(); + my ($uniq_masses , $uniq_intensities) = $omsp->remove_redundants($ref_mzs_res, $ref_ints_res, $ref_mzs_res, $ref_ints_res) ; + return ($uniq_intensities) ; +} + + +sub apply_relative_intensityTest { + my ($uniq_total_intensities) = @_; + my $omsp = lib::msp->new(); + my ($relative_ints_res) = $omsp->apply_relative_intensity($uniq_total_intensities) ; + return ($relative_ints_res) ; +} + + + + + +1 ; \ No newline at end of file diff -r 000000000000 -r e3d43b8c987b test-data/KHanaoka_peakspectra.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/KHanaoka_peakspectra.msp Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,995 @@ +Name: Unknown 1 +DB.idx: -1 +rt: 21.716 +Class: Unknown +rt.sd: 0.0034 +Num Peaks: 35 + 34 1872; 36 4218; 37 39432; 38 76320; 39 394560; + 40 63368; 41 582144; 42 606848; 43 431680; 44 44888; + 45 499264; 46 17176; 47 15103; 49 2157; 50 3843; + 51 2281; 52 2201; 53 15926; 54 5466; 55 274496; + 56 14999; 60 2631168; 61 67568; 62 10726; 68 8040; + 69 45736; 70 23664; 71 72120; 73 877056; 74 33392; + 75 3772; 87 39608; 88 45784; 89 14154; 90 896; + +Name: Unknown 2 +DB.idx: -2 +rt: 3.513 +Class: Unknown +rt.sd: 0.0015 +Num Peaks: 49 + 38 1882; 39 92080; 40 19592; 41 480832; 42 32344; + 43 236928; 44 9597; 50 1989; 51 6101; 52 3524; + 53 33960; 54 7422; 55 180224; 56 962752; 57 2366976; + 58 104656; 59 1985; 63 1022; 65 6145; 66 2078; + 67 18928; 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57 14001.12; 91 14778.8; 92 1556.006; 99 13526.23; + 105 15913.32; 115 10207.62; 119 8690.64; 121 11196.08; 128 7720.383; + 137 2487.288; 141 6030.355; 145 20997.11; 153 1752.054; 161 13051.36; + 177 43611.64; 178 6083.812; 205 202045.3; 206 32407.65; 220 51849.75; + 237 10804.17; 238 2870.504; 251 7528.229; 252 7045.453; 293 11812.86; + +Name: Unknown 235 +DB.idx: -235 +rt: 20.106 +Class: Unknown +rt.sd: 0.0045 +Num Peaks: 19 + 97 5382.92; 147 177127.4; 178 2008.233; 211 50226.12; 212 7826.979; + 215 21276.71; 228 4664.834; 229 87678.21; 230 18672.18; 272 7168.945; + 285 37584.95; 286 8229.586; 287 5463.985; 288 3175.441; 289 1253.025; + 295 1460.046; 346 5476.729; 375 45731.67; 376 13705.13; + +Name: Unknown 236 +DB.idx: -236 +rt: 42.76 +Class: Unknown +rt.sd: 0.0055 +Num Peaks: 16 + 223 6812.565; 224 2399.117; 236 58456.5; 237 94897.46; 238 20039.85; + 239 5435.701; 261 2035.157; 474 356.6409; 487 684.1986; 500 621.2061; + 501 476.0939; 502 150127.3; 503 60206.81; 504 16931.77; 505 3598.878; 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153 2911.565; 168 2093.101; + 174 13566.31; 221 54244.75; 222 11905.23; 223 6419.269; 224 1405.324; + 239 3058.853; 267 13675.52; 268 3596.001; 278 6653.908; 281 17773.24; + 282 5406.596; 339 1892.356; 355 9200.021; 356 3610.977; 357 2507.008; + 427 642.6639; 443 4362.625; 444 2013.261; 445 1414.051; 446 493.5116; + +Name: Unknown 246 +DB.idx: -246 +rt: 16.554 +Class: Unknown +rt.sd: 0 +Num Peaks: 9 + 62 578.7867; 63 2146.547; 108 12854.98; 122 4649.117; 136 10105.48; + 166 3117.99; 180 13164.41; 181 51203.27; 182 6259.865; + +Name: Unknown 247 +DB.idx: -247 +rt: 23.352 +Class: Unknown +rt.sd: 0.0044 +Num Peaks: 29 + 221 41481.99; 222 9898.125; 223 5631.733; 224 1108.347; 239 1833.204; + 281 16143.33; 282 4830.708; 295 13910.38; 296 4277.21; 297 3502.357; + 355 3538.445; 356 1691.313; 369 7100.878; 370 3231.458; 371 1982.012; + 372 549.125; 385 792.7939; 386 436.3215; 399 966.0707; 401 2376.409; + 402 1240.108; 415 1929.117; 416 880.0966; 417 708.8065; 473 276.973; + 489 230.5833; 507 662.1332; 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+ 423 839.4384; 446 238.0475; 568 168.7648; + +Name: Unknown 256 +DB.idx: -256 +rt: 11.896 +Class: Unknown +rt.sd: 0.003 +Num Peaks: 5 + 176 4505.939; 221 25395.71; 263 4050.791; 264 2039.986; 293 9193.152; + +Name: Unknown 257 +DB.idx: -257 +rt: 7.359 +Class: Unknown +rt.sd: 0.0035 +Num Peaks: 8 + 109 9288.326; 137 5956.592; 165 10026.78; 170 7474.73; 237 2688.169; + 238 4011.627; 288 23622.39; 289 4162.306; + +Name: Unknown 258 +DB.idx: -258 +rt: 18.105 +Class: Unknown +rt.sd: 0.0021 +Num Peaks: 10 + 140 4497.971; 167 1983.46; 194 4509.773; 237 2455.451; 265 14364.03; + 266 2494.199; 355 22608.71; 356 5948.731; 357 2713.801; 637 132.0638; + +Name: Unknown 259 +DB.idx: -259 +rt: 40.732 +Class: Unknown +rt.sd: 0.0052 +Num Peaks: 6 + 361 22544.38; 362 7201.522; 540 645.1866; 598 234.125; 685 203.2645; + 687 116.0833; + +Name: Unknown 260 +DB.idx: -260 +rt: 10.125 +Class: Unknown +rt.sd: 0.0018 +Num Peaks: 5 + 110 12523.01; 246 20714.98; 296 664.0708; 317 3194.976; 386 777.3291; + +Name: Unknown 261 +DB.idx: -261 +rt: 14.288 +Class: Unknown +rt.sd: 0.0023 +Num Peaks: 7 + 128 5658.238; 142 6555.299; 145 20498.37; 172 9908.334; 173 13230.74; + 262 12449.08; 288 3248.639; + +Name: Unknown 262 +DB.idx: -262 +rt: 19.273 +Class: Unknown +rt.sd: 0.0026 +Num Peaks: 6 + 219 15878.12; 235 18227.79; 236 2995.79; 250 3243.214; 279 4806.065; + 326 2273.204; + +Name: Unknown 263 +DB.idx: -263 +rt: 33.399 +Class: Unknown +rt.sd: 0.0044 +Num Peaks: 18 + 51 860.7897; 65 1960.854; 78 5357.05; 79 18147.83; 80 9473.151; + 81 6175.055; 91 16553; 92 3775.079; 93 8387.371; 94 3589.522; + 106 5069.495; 107 4562.395; 108 1437.691; 120 4272.2; 121 3871.155; + 339 3584.281; 340 1171.169; 410 299.0889; + +Name: Unknown 264 +DB.idx: -264 +rt: 20.828 +Class: Unknown +rt.sd: 0.0057 +Num Peaks: 5 + 155 18138.61; 245 7207.309; 246 14229.72; 263 4331.94; 292 7677.863; + +Name: Unknown 265 +DB.idx: -265 +rt: 27.56 +Class: Unknown +rt.sd: 0.0035 +Num Peaks: 19 + 67 13829.51; 68 3741.161; 79 11376.14; 80 4538.476; 81 13604.12; + 82 5447.306; 92 1185.03; 94 3015.562; 95 8482.491; 96 4112.988; + 107 3027.184; 108 1774.569; 109 3206.564; 110 1888.511; 121 3627.146; + 122 1382.57; 249 4779.928; 279 3255.304; 404 2215.44; + +Name: Unknown 266 +DB.idx: -266 +rt: 35.314 +Class: Unknown +rt.sd: 0.0044 +Num Peaks: 21 + 315 11086.65; 316 3000.158; 317 1756.204; 318 13373.44; 386 309.8913; + 387 6042.867; 388 1930.015; 389 2955.111; 419 691.2655; 433 1118; + 470 651.9877; 471 439.2653; 472 281.2268; 507 336.5208; 569 281.88; + 659 417.3409; 660 277.0143; 749 803.0336; 750 621.144; 751 546.3498; + 753 131.7206; + +Name: Unknown 267 +DB.idx: -267 +rt: 10.763 +Class: Unknown +rt.sd: 0.0052 +Num Peaks: 5 + 110 8653.071; 246 4802.216; 272 2574.069; 317 2461.668; 386 639.219; + +Name: Unknown 268 +DB.idx: -268 +rt: 15.468 +Class: Unknown +rt.sd: 0 +Num Peaks: 5 + 167 2110.356; 383 7598.037; 384 2643.975; 385 1153.693; 386 377.6694; + +Name: Unknown 269 +DB.idx: -269 +rt: 32.226 +Class: Unknown +rt.sd: 0.0026 +Num Peaks: 29 + 84 5742.877; 373 2003.69; 374 3683; 386 416.8275; 461 710.2527; + 462 345.2388; 490 208.7868; 547 943.1202; 548 1905.801; 549 925.5266; + 550 626.2581; 551 3485.777; 552 1623.737; 553 712.486; 563 134.004; + 564 236.025; 578 168.4707; 579 204.7347; 580 160.5804; 622 167.3; + 637 519.9504; 638 1005.09; 639 727.2866; 640 349.3224; 642 155.0023; + 653 360.8278; 654 465.8554; 655 338.9422; 656 190.0804; + +Name: Unknown 270 +DB.idx: -270 +rt: 44.137 +Class: Unknown +rt.sd: 0 +Num Peaks: 5 + 236 2819.389; 237 4878.922; 496 5112.832; 497 2088.046; 634 165.1467; + +Name: Unknown 271 +DB.idx: -271 +rt: 29.555 +Class: Unknown +rt.sd: 0.0035 +Num Peaks: 6 + 56 4389.736; 87 2936.118; 239 3348.377; 312 1468.037; 656 190.2346; + 657 151.8169; + +Name: Unknown 272 +DB.idx: -272 +rt: 24.357 +Class: Unknown +rt.sd: 0.005 +Num Peaks: 6 + 357 2130.336; 418 490.4404; 447 2680.172; 537 1421.114; 538 849.382; + 539 637.6297; + +Name: Unknown 273 +DB.idx: -273 +rt: 36.319 +Class: Unknown +rt.sd: 0.0015 +Num Peaks: 6 + 391 1035.031; 518 2536.004; 519 1278.679; 520 365.104; 702 239.6701; + 703 140.9453; + +Name: Unknown 274 +DB.idx: -274 +rt: 30.613 +Class: Unknown +rt.sd: 0.0036 +Num Peaks: 5 + 407 1646.148; 408 641.563; 422 1438.547; 519 422.6036; 625 162.0096; + diff -r 000000000000 -r e3d43b8c987b test-data/output01.html --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/output01.html Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,11 @@ + Golm Search Results

Visualization of Golm Database Results

Table Help
NAMESRETENTION INFOSDISTANCE SCORESIDs
N° SpectresSpectrumAnalyteRetention IndexRI DiscrepancyDot productEuclideanJaccardHammings12 Gower-LegendreSpectrum idMetabolite idAnalyte id
N° SpectreSpectrumAnalyteRetention IndexRI DiscrepancyDot productEuclideanJaccardHammings12 Gower-LegendreSpectrum idMetabolite idAnalyte id
1Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-12]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.48618270.08715850.85156251090.784043431833ab58c-a8fa-4389-8b42-95e618cafb9168513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
1Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--6]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.48754650.08694170420.8527131681100.7849970466e056b61-4da9-46e3-970b-680a22e4afd0dd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
1Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]Idose (1MEOX) (5TMS) BP1897.254390.7456054690.49015540.08617770.85606061130.7877858d00de57d-6fab-49d0-9aee-25e259da9180ab025068-f464-4bc6-9c92-994c29387db26f4e926f-d7ef-47b6-a52c-91ff88ca567a
1Allantoin (5TMS) [A188009-ambient-na-5]Allantoin (5TMS)1896.998291.0017090.49145750.094101480.8558559950.804233432817f2a03-9df5-46e3-973c-b2a9675109cfa999f0d6-0285-41d9-a6ba-b705987b663c65bb54d2-6bf7-4a53-aa22-8abf71240005
1Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.4972267750.09103358540.851020.78832155527d4dcdd-d351-4976-8ef9-76a0cc53f631441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
2no results
3Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-12]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.4870519640.08689760420.86046511110.79687833ab58c-a8fa-4389-8b42-95e618cafb9168513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
3Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--6]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.48836180.086679060.861538471120.7977589376e056b61-4da9-46e3-970b-680a22e4afd0dd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
3Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]Idose (1MEOX) (5TMS) BP1897.254390.7456054690.4911377430.08593910.8646616341150.8003591d00de57d-6fab-49d0-9aee-25e259da9180ab025068-f464-4bc6-9c92-994c29387db26f4e926f-d7ef-47b6-a52c-91ff88ca567a
3Allantoin (5TMS) [A188009-ambient-na-5]Allantoin (5TMS)1896.998291.0017090.49188840.093721510.8660714970.817842841817f2a03-9df5-46e3-973c-b2a9675109cfa999f0d6-0285-41d9-a6ba-b705987b663c65bb54d2-6bf7-4a53-aa22-8abf71240005
3Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.498281270.09075270590.85950411040.801549427d4dcdd-d351-4976-8ef9-76a0cc53f631441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
4no results
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What can the table do ?

  • filter_list By default, the spectra numbers (N° Spectra) are ordered by ascending values. You can manage your data ordering as you wish. You can even order data according to multiple columns: SHIFT + LEFT CLICK on column headers. This will order by the first column clicked, then the second, etc. You can sort data specifically by clicking on any entry in boxes under each columns.
  • delete_sweep You can delete multiple entries that are selected: Select wanted entries and click on the button DELETE SELECTED ROWS.
  • remove_red_eye You have the possibility to toggle columns by clicking on SHOW MORE.
  • save You can print, copy, or export to excel and csv the table on its actual state, with the three buttons right above the table.

Distances scores

S12Gower-Legendre Distance The distance measure S12GowLeg = sqrt(1 - s12) is derived from the S12 coefficient of Gower & Legendre defined as s12 = a / sqrt((a + b)(a + c)), with "a" representing the number of positions at which both spectra are in "on-state" and "b" respectively "c" representing the number of positions at which only the query spectrum or the hit spectrum are in "on-state".
Hamming Distance In information theory, the Hamming distance between two strings of equal length is the number of positions for which the corresponding symbols are different. Put another way, it measures the minimum number of substitutions required to change one into the other, or the number of errors that transformed one string into the other.
Jaccard DistanceNumber of matches (a mass with appropriate intensity in both spectra) divided by the sum of matches and mismatches (a mass where only one of both spectra has a intensity). The jaccard distance is a binary distance.
Dotproduct DistanceThe Dotproduct distance is summing the multiplied intensities over all matching peaks within both spectra. Here, to satisfy the conditions of a metric I) non-negativity, II) identity of indiscernibles, III) symmetry and IV) subadditivity / triangle inequality, we use 1-Dotproduct. Both spectra are normalised prior to the spectral vector norm in that way, that the absolute value of the squared intensities is equal to 1.
Euclidean DistanceThe Euclid is the square root of the sum of the squared differences over all matching peaks.


+ + \ No newline at end of file diff -r 000000000000 -r e3d43b8c987b test-data/output01.tabular --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/output01.tabular Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,13 @@ +"Num Spectre" "Analyte Name" "Spectrum Name" "Retention Index" "RI Discrepancy" "DotproductDistance" "EuclideanDistance" "JaccardDistance" "HammingDistance" "s12GowerLegendreDistance" "Spectrum ID" "Metabolite ID" "Analyte ID" +"1" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-12]" "1899.05493" "1.054953" "0.4861827" "0.0871585" "0.8515625" "109" "0.784043431" "833ab58c-a8fa-4389-8b42-95e618cafb91" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"1" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--6]" "1902.42212" "4.422119" "0.4875465" "0.0869417042" "0.852713168" "110" "0.784997046" "6e056b61-4da9-46e3-970b-680a22e4afd0" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"1" "Idose (1MEOX) (5TMS) BP" "Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]" "1897.25439" "0.745605469" "0.4901554" "0.0861777" "0.8560606" "113" "0.7877858" "d00de57d-6fab-49d0-9aee-25e259da9180" "ab025068-f464-4bc6-9c92-994c29387db2" "6f4e926f-d7ef-47b6-a52c-91ff88ca567a" +"1" "Allantoin (5TMS)" "Allantoin (5TMS) [A188009-ambient-na-5]" "1896.99829" "1.001709" "0.4914575" "0.09410148" "0.8558559" "95" "0.804233432" "817f2a03-9df5-46e3-973c-b2a9675109cf" "a999f0d6-0285-41d9-a6ba-b705987b663c" "65bb54d2-6bf7-4a53-aa22-8abf71240005" +"1" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]" "1901.63" "3.63" "0.497226775" "0.0910335854" "0.85" "102" "0.788321555" "27d4dcdd-d351-4976-8ef9-76a0cc53f631" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"2" "" "no results" "" "" "" "" "" "" "" "" "" "" +"3" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-12]" "1899.05493" "1.054953" "0.487051964" "0.0868976042" "0.8604651" "111" "0.79687" "833ab58c-a8fa-4389-8b42-95e618cafb91" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"3" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--6]" "1902.42212" "4.422119" "0.4883618" "0.08667906" "0.86153847" "112" "0.797758937" "6e056b61-4da9-46e3-970b-680a22e4afd0" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"3" "Idose (1MEOX) (5TMS) BP" "Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]" "1897.25439" "0.745605469" "0.491137743" "0.0859391" "0.864661634" "115" "0.8003591" "d00de57d-6fab-49d0-9aee-25e259da9180" "ab025068-f464-4bc6-9c92-994c29387db2" "6f4e926f-d7ef-47b6-a52c-91ff88ca567a" +"3" "Allantoin (5TMS)" "Allantoin (5TMS) [A188009-ambient-na-5]" "1896.99829" "1.001709" "0.4918884" "0.09372151" "0.8660714" "97" "0.817842841" "817f2a03-9df5-46e3-973c-b2a9675109cf" "a999f0d6-0285-41d9-a6ba-b705987b663c" "65bb54d2-6bf7-4a53-aa22-8abf71240005" +"3" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]" "1901.63" "3.63" "0.49828127" "0.0907527059" "0.8595041" "104" "0.8015494" "27d4dcdd-d351-4976-8ef9-76a0cc53f631" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"4" "" "no results" "" "" "" "" "" "" "" "" "" "" diff -r 000000000000 -r e3d43b8c987b test-data/output01.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/output01.txt Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,13 @@ +Num Spectre Analyte Name Spectrum Name Retention Index RI Discrepancy DotproductDistance EuclideanDistance JaccardDistance HammingDistance s12GowerLegendreDistance Spectrum ID Metabolite ID Analyte ID +1 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-12] 1899.05493 1.054953 0.4861827 0.0871585 0.8515625 109 0.784043431 833ab58c-a8fa-4389-8b42-95e618cafb91 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +1 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--6] 1902.42212 4.422119 0.4875465 0.0869417042 0.852713168 110 0.784997046 6e056b61-4da9-46e3-970b-680a22e4afd0 dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +1 Idose (1MEOX) (5TMS) BP Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1] 1897.25439 0.745605469 0.4901554 0.0861777 0.8560606 113 0.7877858 d00de57d-6fab-49d0-9aee-25e259da9180 ab025068-f464-4bc6-9c92-994c29387db2 6f4e926f-d7ef-47b6-a52c-91ff88ca567a +1 Allantoin (5TMS) Allantoin (5TMS) [A188009-ambient-na-5] 1896.99829 1.001709 0.4914575 0.09410148 0.8558559 95 0.804233432 817f2a03-9df5-46e3-973c-b2a9675109cf a999f0d6-0285-41d9-a6ba-b705987b663c 65bb54d2-6bf7-4a53-aa22-8abf71240005 +1 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2] 1901.63 3.63 0.497226775 0.0910335854 0.85 102 0.788321555 27d4dcdd-d351-4976-8ef9-76a0cc53f631 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +2 no results +3 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-12] 1899.05493 1.054953 0.487051964 0.0868976042 0.8604651 111 0.79687 833ab58c-a8fa-4389-8b42-95e618cafb91 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +3 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--6] 1902.42212 4.422119 0.4883618 0.08667906 0.86153847 112 0.797758937 6e056b61-4da9-46e3-970b-680a22e4afd0 dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +3 Idose (1MEOX) (5TMS) BP Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1] 1897.25439 0.745605469 0.491137743 0.0859391 0.864661634 115 0.8003591 d00de57d-6fab-49d0-9aee-25e259da9180 ab025068-f464-4bc6-9c92-994c29387db2 6f4e926f-d7ef-47b6-a52c-91ff88ca567a +3 Allantoin (5TMS) Allantoin (5TMS) [A188009-ambient-na-5] 1896.99829 1.001709 0.4918884 0.09372151 0.8660714 97 0.817842841 817f2a03-9df5-46e3-973c-b2a9675109cf a999f0d6-0285-41d9-a6ba-b705987b663c 65bb54d2-6bf7-4a53-aa22-8abf71240005 +3 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2] 1901.63 3.63 0.49828127 0.0907527059 0.8595041 104 0.8015494 27d4dcdd-d351-4976-8ef9-76a0cc53f631 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +4 no results diff -r 000000000000 -r e3d43b8c987b test-data/output02.html --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/output02.html Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,11 @@ + Golm Search Results

Visualization of Golm Database Results

Table Help
NAMESRETENTION INFOSDISTANCE SCORESIDs
N° SpectresSpectrumAnalyteRetention IndexRI DiscrepancyDot productEuclideanJaccardHammings12 Gower-LegendreSpectrum idMetabolite idAnalyte id
N° SpectreSpectrumAnalyteRetention IndexRI DiscrepancyDot productEuclideanJaccardHammings12 Gower-LegendreSpectrum idMetabolite idAnalyte id
1Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-23]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.003765737640.006486521570.2849162510.404159725dd5bb721-ce4f-4cec-99ff-de2cb818304d68513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
1Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]Idose (1MEOX) (5TMS) BP1897.254390.7456054690.00416102540.0073273650.238709673370.367506444d00de57d-6fab-49d0-9aee-25e259da9180ab025068-f464-4bc6-9c92-994c29387db26f4e926f-d7ef-47b6-a52c-91ff88ca567a
1Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--9]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.0048386380.0071180090.31937173610.428936034c1226b8e-944e-4d32-ae01-8a9d12465d34dd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
1Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1]Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP1893.443854.556195740.0481925420.020560680.44736841020.52243512b364030-9fa7-4066-b685-52d7946110a600ce759f-d1f9-492e-89f7-b7400a34c72dda9d76f5-a2af-4fd1-89e1-c8426ad16980
1Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.06824475530.0279274080.514285743900.58634527d4dcdd-d351-4976-8ef9-76a0cc53f631441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
1Allantoin (5TMS) [A188009-ambient-na-6]Allantoin (5TMS)1896.998291.0017090.078004860.027929350.6151230.6662978063fa226-ed62-4d9f-9d5c-ee52c0974e55a999f0d6-0285-41d9-a6ba-b705987b663c65bb54d2-6bf7-4a53-aa22-8abf71240005
1Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]Erythrose-4-phosphate (1MEOX) (4TMS) MP1895.984382.015580650.08963457490.02073407730.66666672780.652211185927200-53a4-492a-ad57-0a7b1d8a6e85d4f07f67-d45b-43b6-bd4c-d08708d1a7ad2665f816-5c52-45ed-901e-4481cf048257
1Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-9]Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP1902.774174.774170.1119772870.02649625760.65517242090.6738938698bbd7202-8794-4486-8b16-61d8dff4c5bd87e988c4-f26c-4e03-9a40-1b0c0b36ca67163bf790-e995-46a9-8059-446172ddca0f
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  • filter_list By default, the spectra numbers (N° Spectra) are ordered by ascending values. You can manage your data ordering as you wish. You can even order data according to multiple columns: SHIFT + LEFT CLICK on column headers. This will order by the first column clicked, then the second, etc. You can sort data specifically by clicking on any entry in boxes under each columns.
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Distances scores

S12Gower-Legendre Distance The distance measure S12GowLeg = sqrt(1 - s12) is derived from the S12 coefficient of Gower & Legendre defined as s12 = a / sqrt((a + b)(a + c)), with "a" representing the number of positions at which both spectra are in "on-state" and "b" respectively "c" representing the number of positions at which only the query spectrum or the hit spectrum are in "on-state".
Hamming Distance In information theory, the Hamming distance between two strings of equal length is the number of positions for which the corresponding symbols are different. Put another way, it measures the minimum number of substitutions required to change one into the other, or the number of errors that transformed one string into the other.
Jaccard DistanceNumber of matches (a mass with appropriate intensity in both spectra) divided by the sum of matches and mismatches (a mass where only one of both spectra has a intensity). The jaccard distance is a binary distance.
Dotproduct DistanceThe Dotproduct distance is summing the multiplied intensities over all matching peaks within both spectra. Here, to satisfy the conditions of a metric I) non-negativity, II) identity of indiscernibles, III) symmetry and IV) subadditivity / triangle inequality, we use 1-Dotproduct. Both spectra are normalised prior to the spectral vector norm in that way, that the absolute value of the squared intensities is equal to 1.
Euclidean DistanceThe Euclid is the square root of the sum of the squared differences over all matching peaks.


+ + \ No newline at end of file diff -r 000000000000 -r e3d43b8c987b test-data/output02.tabular --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/output02.tabular Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,9 @@ +"Num Spectre" "Analyte Name" "Spectrum Name" "Retention Index" "RI Discrepancy" "DotproductDistance" "EuclideanDistance" "JaccardDistance" "HammingDistance" "s12GowerLegendreDistance" "Spectrum ID" "Metabolite ID" "Analyte ID" +"1" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-23]" "1899.05493" "1.054953" "0.00376573764" "0.00648652157" "0.2849162" "51" "0.404159725" "dd5bb721-ce4f-4cec-99ff-de2cb818304d" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"1" "Idose (1MEOX) (5TMS) BP" "Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]" "1897.25439" "0.745605469" "0.0041610254" "0.007327365" "0.238709673" "37" "0.367506444" "d00de57d-6fab-49d0-9aee-25e259da9180" "ab025068-f464-4bc6-9c92-994c29387db2" "6f4e926f-d7ef-47b6-a52c-91ff88ca567a" +"1" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--9]" "1902.42212" "4.422119" "0.004838638" "0.007118009" "0.31937173" "61" "0.428936034" "c1226b8e-944e-4d32-ae01-8a9d12465d34" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"1" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1]" "1893.44385" "4.55619574" "0.048192542" "0.02056068" "0.4473684" "102" "0.5224351" "2b364030-9fa7-4066-b685-52d7946110a6" "00ce759f-d1f9-492e-89f7-b7400a34c72d" "da9d76f5-a2af-4fd1-89e1-c8426ad16980" +"1" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]" "1901.63" "3.63" "0.0682447553" "0.027927408" "0.514285743" "90" "0.586345" "27d4dcdd-d351-4976-8ef9-76a0cc53f631" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"1" "Allantoin (5TMS)" "Allantoin (5TMS) [A188009-ambient-na-6]" "1896.99829" "1.001709" "0.07800486" "0.02792935" "0.615" "123" "0.6662978" "063fa226-ed62-4d9f-9d5c-ee52c0974e55" "a999f0d6-0285-41d9-a6ba-b705987b663c" "65bb54d2-6bf7-4a53-aa22-8abf71240005" +"1" "Erythrose-4-phosphate (1MEOX) (4TMS) MP" "Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]" "1895.98438" "2.01558065" "0.0896345749" "0.0207340773" "0.6666667" "278" "0.6522111" "85927200-53a4-492a-ad57-0a7b1d8a6e85" "d4f07f67-d45b-43b6-bd4c-d08708d1a7ad" "2665f816-5c52-45ed-901e-4481cf048257" +"1" "Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP" "Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-9]" "1902.77417" "4.77417" "0.111977287" "0.0264962576" "0.6551724" "209" "0.673893869" "8bbd7202-8794-4486-8b16-61d8dff4c5bd" "87e988c4-f26c-4e03-9a40-1b0c0b36ca67" "163bf790-e995-46a9-8059-446172ddca0f" diff -r 000000000000 -r e3d43b8c987b test-data/output02.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/output02.txt Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,9 @@ +Num Spectre Analyte Name Spectrum Name Retention Index RI Discrepancy DotproductDistance EuclideanDistance JaccardDistance HammingDistance s12GowerLegendreDistance Spectrum ID Metabolite ID Analyte ID +1 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-23] 1899.05493 1.054953 0.00376573764 0.00648652157 0.2849162 51 0.404159725 dd5bb721-ce4f-4cec-99ff-de2cb818304d 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +1 Idose (1MEOX) (5TMS) BP Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1] 1897.25439 0.745605469 0.0041610254 0.007327365 0.238709673 37 0.367506444 d00de57d-6fab-49d0-9aee-25e259da9180 ab025068-f464-4bc6-9c92-994c29387db2 6f4e926f-d7ef-47b6-a52c-91ff88ca567a +1 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--9] 1902.42212 4.422119 0.004838638 0.007118009 0.31937173 61 0.428936034 c1226b8e-944e-4d32-ae01-8a9d12465d34 dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +1 Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1] 1893.44385 4.55619574 0.048192542 0.02056068 0.4473684 102 0.5224351 2b364030-9fa7-4066-b685-52d7946110a6 00ce759f-d1f9-492e-89f7-b7400a34c72d da9d76f5-a2af-4fd1-89e1-c8426ad16980 +1 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2] 1901.63 3.63 0.0682447553 0.027927408 0.514285743 90 0.586345 27d4dcdd-d351-4976-8ef9-76a0cc53f631 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +1 Allantoin (5TMS) Allantoin (5TMS) [A188009-ambient-na-6] 1896.99829 1.001709 0.07800486 0.02792935 0.615 123 0.6662978 063fa226-ed62-4d9f-9d5c-ee52c0974e55 a999f0d6-0285-41d9-a6ba-b705987b663c 65bb54d2-6bf7-4a53-aa22-8abf71240005 +1 Erythrose-4-phosphate (1MEOX) (4TMS) MP Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1] 1895.98438 2.01558065 0.0896345749 0.0207340773 0.6666667 278 0.6522111 85927200-53a4-492a-ad57-0a7b1d8a6e85 d4f07f67-d45b-43b6-bd4c-d08708d1a7ad 2665f816-5c52-45ed-901e-4481cf048257 +1 Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-9] 1902.77417 4.77417 0.111977287 0.0264962576 0.6551724 209 0.673893869 8bbd7202-8794-4486-8b16-61d8dff4c5bd 87e988c4-f26c-4e03-9a40-1b0c0b36ca67 163bf790-e995-46a9-8059-446172ddca0f diff -r 000000000000 -r e3d43b8c987b test-data/output03.html --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/output03.html Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,11 @@ + Golm Search Results

Visualization of Golm Database Results

Table Help
NAMESRETENTION INFOSDISTANCE SCORESIDs
N° SpectresSpectrumAnalyteRetention IndexRI DiscrepancyDot productEuclideanJaccardHammings12 Gower-LegendreSpectrum idMetabolite idAnalyte id
N° SpectreSpectrumAnalyteRetention IndexRI DiscrepancyDot productEuclideanJaccardHammings12 Gower-LegendreSpectrum idMetabolite idAnalyte id
1Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-5]Erythrose-4-phosphate (1MEOX) (4TMS) MP1895.984382.015580650.4171258510.0474840440.61081082260.6284398441b34c722-1fd3-4d61-a48b-da2614f96e23d4f07f67-d45b-43b6-bd4c-d08708d1a7ad2665f816-5c52-45ed-901e-4481cf048257
2Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-2]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.44965680.073383320.77844311300.79610866334a5b91e-e473-4ed6-9a40-067e0cd944f968513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
2Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--8]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.48844240.05949317290.752070.73565029c570b75-fe0c-43b8-9311-7b8af17dd55bdd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
3Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--2]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.386355430.04067710790.82012853830.77845060bfc9541-70d5-4d50-89c4-351a87971133dd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
3Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-2]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.3971792460.067566850.752873541310.77636134a5b91e-e473-4ed6-9a40-067e0cd944f968513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
3Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]Idose (1MEOX) (5TMS) BP1897.254390.7456054690.4321959320.071306790.6294117571070.6740747d00de57d-6fab-49d0-9aee-25e259da9180ab025068-f464-4bc6-9c92-994c29387db26f4e926f-d7ef-47b6-a52c-91ff88ca567a
3Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-10]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.4425192770.0502860.762660.73618430d5164ce-be48-454d-979b-ed8b92e32c1d441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
3Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) [A189024-ambient-na-2]Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS)1897.838620.1613832860.4442373810.049887120.7170868522560.6841814c1d0193b-0442-41fe-aab0-fc2438624170151fe4e1-8ae4-43fc-aa1f-cf6e2a62b7ff471f9ab0-1cf5-40d3-ba88-edc2458d3242
3Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-1]Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP1902.774174.774170.44798480.04914277790.73045822710.69476967508f46a-70b0-43eb-b5b6-0421ff41c0e887e988c4-f26c-4e03-9a40-1b0c0b36ca67163bf790-e995-46a9-8059-446172ddca0f
3Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1]Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP1893.443854.556195740.4521637560.063257010.61061951380.632476332b364030-9fa7-4066-b685-52d7946110a600ce759f-d1f9-492e-89f7-b7400a34c72dda9d76f5-a2af-4fd1-89e1-c8426ad16980
3Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--3]Glucose, 2-amino-2-deoxy- (5TMS) MP1899.4951.494949460.4744854270.04939143360.74293062890.7034532754097ce-c7df-40cb-bec1-ba8b0fad83f82b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6539fe164-0ea9-4509-bf37-fc9bc8073646
4Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1]Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP1893.443854.556195740.402545720.057918460.4458333251070.5287282b364030-9fa7-4066-b685-52d7946110a600ce759f-d1f9-492e-89f7-b7400a34c72dda9d76f5-a2af-4fd1-89e1-c8426ad16980
4Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--2]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.4033591150.04138571770.70488323320.6942460540bfc9541-70d5-4d50-89c4-351a87971133dd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
4Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-12]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.4106971620.064085660.561120.6205492833ab58c-a8fa-4389-8b42-95e618cafb9168513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
4Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-10]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.41704150.048134160.630555572270.6510030d5164ce-be48-454d-979b-ed8b92e32c1d441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
4Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) [A189024-ambient-na-2]Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS)1897.838620.1613832860.4181625250.04840090.5518207551970.5749244c1d0193b-0442-41fe-aab0-fc2438624170151fe4e1-8ae4-43fc-aa1f-cf6e2a62b7ff471f9ab0-1cf5-40d3-ba88-edc2458d3242
4Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]Idose (1MEOX) (5TMS) BP1897.254390.7456054690.42135450.063347450.6095238331280.6601182d00de57d-6fab-49d0-9aee-25e259da9180ab025068-f464-4bc6-9c92-994c29387db26f4e926f-d7ef-47b6-a52c-91ff88ca567a
4Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]Erythrose-4-phosphate (1MEOX) (4TMS) MP1895.984382.015580650.4231687190.04510504380.6177884342570.618837985927200-53a4-492a-ad57-0a7b1d8a6e85d4f07f67-d45b-43b6-bd4c-d08708d1a7ad2665f816-5c52-45ed-901e-4481cf048257
4Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-5]Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP1902.774174.774170.4458225670.05136149750.54733731850.5789296637e14465a-7065-490c-9e50-e625c1c14f4d87e988c4-f26c-4e03-9a40-1b0c0b36ca67163bf790-e995-46a9-8059-446172ddca0f
5Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-20]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.3547635380.069239450.6554054970.69812538d439b60-424f-46f7-b996-c0c2114f797e68513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
5Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2]Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP1893.443854.556195740.4022863510.03828216340.82513664530.76509248bf796f1-f7cf-4df5-afbc-979b0d95a38300ce759f-d1f9-492e-89f7-b7400a34c72dda9d76f5-a2af-4fd1-89e1-c8426ad16980
5Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--17]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.4119387270.04590320.76726343000.7286308411f3b3037-bb9d-45fa-9a9c-70cc299da470dd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
5Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-7]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.4119387570.08151180.661290348820.6967813376c360eba-d726-44d9-a666-d0695d8448cf441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
5Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]Idose (1MEOX) (5TMS) BP1897.254390.7456054690.4249585570.07133950.62275451040.6678984d00de57d-6fab-49d0-9aee-25e259da9180ab025068-f464-4bc6-9c92-994c29387db26f4e926f-d7ef-47b6-a52c-91ff88ca567a
5Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) [A189024-ambient-na-2]Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS)1897.838620.1613832860.4849402310.05212247370.72549022590.6899733c1d0193b-0442-41fe-aab0-fc2438624170151fe4e1-8ae4-43fc-aa1f-cf6e2a62b7ff471f9ab0-1cf5-40d3-ba88-edc2458d3242
5Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]Erythrose-4-phosphate (1MEOX) (4TMS) MP1895.984382.015580650.4885648190.04846513640.76682693190.72042453385927200-53a4-492a-ad57-0a7b1d8a6e85d4f07f67-d45b-43b6-bd4c-d08708d1a7ad2665f816-5c52-45ed-901e-4481cf048257
6Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-20]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.3155860.052614620.5789473651320.60027238d439b60-424f-46f7-b996-c0c2114f797e68513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
6Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--1]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.319162220.05167991670.5564853551330.5977888c3592e5c-0d20-406b-ac62-32bd60255cafdd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
6Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]Idose (1MEOX) (5TMS) BP1897.254390.7456054690.3567753730.055578450.463203461070.5265545d00de57d-6fab-49d0-9aee-25e259da9180ab025068-f464-4bc6-9c92-994c29387db26f4e926f-d7ef-47b6-a52c-91ff88ca567a
6Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2]Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP1893.443854.556195740.3750959340.036932170.63300.6083525428bf796f1-f7cf-4df5-afbc-979b0d95a38300ce759f-d1f9-492e-89f7-b7400a34c72dda9d76f5-a2af-4fd1-89e1-c8426ad16980
6Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--8]Glucose, 2-amino-2-deoxy- (5TMS) MP1899.4951.494949460.3865597250.051992450.2972028850.41424268511e07008-ff9d-4d76-9b09-590beaa90f222b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6539fe164-0ea9-4509-bf37-fc9bc8073646
6Galactose_3_5TMS [A190022-ambient-na-1]Galactose_3_5TMS1896.31141.688581710.3894544840.05138452350.3864406651140.4878328ef78eeb1-ec7f-453d-90bd-cd1bf3b04153f01236e3-4d1e-493a-bd99-3aca2801f86e17441428-6e9c-4caf-84d5-561b494df795
6Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.4538403750.061626520.56903771360.60639727d4dcdd-d351-4976-8ef9-76a0cc53f631441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
6Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]Erythrose-4-phosphate (1MEOX) (4TMS) MP1895.984382.015580650.4688806240.047195990.4845605792040.535426885927200-53a4-492a-ad57-0a7b1d8a6e85d4f07f67-d45b-43b6-bd4c-d08708d1a7ad2665f816-5c52-45ed-901e-4481cf048257
7Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--2]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.3110341730.03638062250.5680851342670.59931470bfc9541-70d5-4d50-89c4-351a87971133dd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
7Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-26]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.31228510.03449141230.5866666443080.601782828f50103-c931-4a74-b5d2-1a77ac420ea568513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
7Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]Idose (1MEOX) (5TMS) BP1897.254390.7456054690.33344420.0517519750.57429721430.6182019d00de57d-6fab-49d0-9aee-25e259da9180ab025068-f464-4bc6-9c92-994c29387db26f4e926f-d7ef-47b6-a52c-91ff88ca567a
7Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2]Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP1893.443854.556195740.35965410.03590380.62007173460.62689598bf796f1-f7cf-4df5-afbc-979b0d95a38300ce759f-d1f9-492e-89f7-b7400a34c72dda9d76f5-a2af-4fd1-89e1-c8426ad16980
7Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--8]Glucose, 2-amino-2-deoxy- (5TMS) MP1899.4951.494949460.3767519590.049704170.4032786791230.49990373811e07008-ff9d-4d76-9b09-590beaa90f222b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6539fe164-0ea9-4509-bf37-fc9bc8073646
7Galactose_3_5TMS [A190022-ambient-na-1]Galactose_3_5TMS1896.31141.688581710.4054171440.05073536190.48888891540.5676107ef78eeb1-ec7f-453d-90bd-cd1bf3b04153f01236e3-4d1e-493a-bd99-3aca2801f86e17441428-6e9c-4caf-84d5-561b494df795
7Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.41871650.05686239530.67953671760.70035034427d4dcdd-d351-4976-8ef9-76a0cc53f631441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
7Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]Erythrose-4-phosphate (1MEOX) (4TMS) MP1895.984382.015580650.4323108490.04499861230.50585482160.55353856185927200-53a4-492a-ad57-0a7b1d8a6e85d4f07f67-d45b-43b6-bd4c-d08708d1a7ad2665f816-5c52-45ed-901e-4481cf048257
8no results
9Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-4]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.1286203710.067178830.8596491490.80227905562f9b835-3d55-4a27-81a1-0dab814aceb068513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
9Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--11]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.2031939920.089265850.843137264430.7892251615cf7c784-d01f-4163-ac19-ef2429eb410bdd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
10Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-4]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.1459743380.0722036660.839285731470.77402073162f9b835-3d55-4a27-81a1-0dab814aceb068513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
10Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--11]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.2318921090.096310360.82410.75877275cf7c784-d01f-4163-ac19-ef2429eb410bdd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
11no results
13Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-20]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.1690097150.03884604570.55357141240.5776450638d439b60-424f-46f7-b996-c0c2114f797e68513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
13Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--17]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.1732542810.02973130160.45153061770.51505581f3b3037-bb9d-45fa-9a9c-70cc299da470dd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
13Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]Idose (1MEOX) (5TMS) BP1897.254390.7456054690.1983747330.041443090.463203461070.5265545d00de57d-6fab-49d0-9aee-25e259da9180ab025068-f464-4bc6-9c92-994c29387db26f4e926f-d7ef-47b6-a52c-91ff88ca567a
13Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2]Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP1893.443854.556195740.21397740.02791982890.59744993280.60599478bf796f1-f7cf-4df5-afbc-979b0d95a38300ce759f-d1f9-492e-89f7-b7400a34c72dda9d76f5-a2af-4fd1-89e1-c8426ad16980
13Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--3]Glucose, 2-amino-2-deoxy- (5TMS) MP1899.4951.494949460.2955770490.038588250.460957171830.5219953754097ce-c7df-40cb-bec1-ba8b0fad83f82b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6539fe164-0ea9-4509-bf37-fc9bc8073646
13Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.2983718220.048954680.6265060311560.655060327d4dcdd-d351-4976-8ef9-76a0cc53f631441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
13Galactose_3_5TMS [A190022-ambient-na-1]Galactose_3_5TMS1896.31141.688581710.30046050.0452871360.375426621100.479125ef78eeb1-ec7f-453d-90bd-cd1bf3b04153f01236e3-4d1e-493a-bd99-3aca2801f86e17441428-6e9c-4caf-84d5-561b494df795
13Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]Erythrose-4-phosphate (1MEOX) (4TMS) MP1895.984382.015580650.3031677310.037950320.4845605792040.535426885927200-53a4-492a-ad57-0a7b1d8a6e85d4f07f67-d45b-43b6-bd4c-d08708d1a7ad2665f816-5c52-45ed-901e-4481cf048257
14no results
15no results
16no results
17no results
18Allantoin (5TMS) [A188009-ambient-na-5]Allantoin (5TMS)1896.998291.0017090.2099038360.06015838310.8103448940.783262817f2a03-9df5-46e3-973c-b2a9675109cfa999f0d6-0285-41d9-a6ba-b705987b663c65bb54d2-6bf7-4a53-aa22-8abf71240005
18Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1]Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP1893.443854.556195740.2403078230.04750170.859154941830.79038392b364030-9fa7-4066-b685-52d7946110a600ce759f-d1f9-492e-89f7-b7400a34c72dda9d76f5-a2af-4fd1-89e1-c8426ad16980
18Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--6]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.2669671480.06220200290.8478260641170.8138986e056b61-4da9-46e3-970b-680a22e4afd0dd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
18Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-12]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.2682329710.06257643550.8467153311160.813089132833ab58c-a8fa-4389-8b42-95e618cafb9168513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
18Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.2800219360.066406280.82677171050.79485595227d4dcdd-d351-4976-8ef9-76a0cc53f631441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
18Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]Idose (1MEOX) (5TMS) BP1897.254390.7456054690.2897059320.0636540.8671328431240.835505962d00de57d-6fab-49d0-9aee-25e259da9180ab025068-f464-4bc6-9c92-994c29387db26f4e926f-d7ef-47b6-a52c-91ff88ca567a
18Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-3]Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP1902.774174.774170.4522854690.080096170.88652481250.86068966754fc3e-ad28-4576-b723-60aa4fa0790b87e988c4-f26c-4e03-9a40-1b0c0b36ca67163bf790-e995-46a9-8059-446172ddca0f
18Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--2]Glucose, 2-amino-2-deoxy- (5TMS) MP1899.4951.494949460.47364930.05967640.89473682380.82787284c89b294-311e-4e11-8af3-8e80b969109f2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6539fe164-0ea9-4509-bf37-fc9bc8073646
19Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-26]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.1897246840.02680772360.60416673190.615347728f50103-c931-4a74-b5d2-1a77ac420ea568513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
19Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--17]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.1953343150.0315288380.4681933821840.52691751f3b3037-bb9d-45fa-9a9c-70cc299da470dd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
19Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]Idose (1MEOX) (5TMS) BP1897.254390.7456054690.2053427250.04216466470.48484851120.546345532d00de57d-6fab-49d0-9aee-25e259da9180ab025068-f464-4bc6-9c92-994c29387db26f4e926f-d7ef-47b6-a52c-91ff88ca567a
19Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2]Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP1893.443854.556195740.2214291840.028324540.6141304373390.619016238bf796f1-f7cf-4df5-afbc-979b0d95a38300ce759f-d1f9-492e-89f7-b7400a34c72dda9d76f5-a2af-4fd1-89e1-c8426ad16980
19Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.2930662330.048517480.6465863591610.673526127d4dcdd-d351-4976-8ef9-76a0cc53f631441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
19Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--3]Glucose, 2-amino-2-deoxy- (5TMS) MP1899.4951.494949460.2943129840.03850564730.4735516311880.530448139754097ce-c7df-40cb-bec1-ba8b0fad83f82b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6539fe164-0ea9-4509-bf37-fc9bc8073646
19Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]Erythrose-4-phosphate (1MEOX) (4TMS) MP1895.984382.015580650.29774910.037476350.50707552150.552399685927200-53a4-492a-ad57-0a7b1d8a6e85d4f07f67-d45b-43b6-bd4c-d08708d1a7ad2665f816-5c52-45ed-901e-4481cf048257
19Allantoin (5TMS) [A188009-ambient-na-6]Allantoin (5TMS)1896.998291.0017090.3039589820.048922160.60629921540.6474817063fa226-ed62-4d9f-9d5c-ee52c0974e55a999f0d6-0285-41d9-a6ba-b705987b663c65bb54d2-6bf7-4a53-aa22-8abf71240005
20no results
21no results
22no results
23Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2]Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP1893.443854.556195740.317873120.03409166630.8921389584880.81949868bf796f1-f7cf-4df5-afbc-979b0d95a38300ce759f-d1f9-492e-89f7-b7400a34c72dda9d76f5-a2af-4fd1-89e1-c8426ad16980
23Allantoin (5TMS) [A188009-ambient-na-5]Allantoin (5TMS)1896.998291.0017090.401710.075218930.82394371170.8287425817f2a03-9df5-46e3-973c-b2a9675109cfa999f0d6-0285-41d9-a6ba-b705987b663c65bb54d2-6bf7-4a53-aa22-8abf71240005
23Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-5]Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP1902.774174.774170.40682630.04935671760.8323353532780.77412767e14465a-7065-490c-9e50-e625c1c14f4d87e988c4-f26c-4e03-9a40-1b0c0b36ca67163bf790-e995-46a9-8059-446172ddca0f
23Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]Erythrose-4-phosphate (1MEOX) (4TMS) MP1895.984382.015580650.4123083350.04457609360.85783133560.78927016385927200-53a4-492a-ad57-0a7b1d8a6e85d4f07f67-d45b-43b6-bd4c-d08708d1a7ad2665f816-5c52-45ed-901e-4481cf048257
23Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--6]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.4123123290.0731758550.779220761200.78120116e056b61-4da9-46e3-970b-680a22e4afd0dd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
23Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-12]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.4133127330.07374500480.76973681170.7728186833ab58c-a8fa-4389-8b42-95e618cafb9168513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
23Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.4241541330.076487920.77241381120.778565927d4dcdd-d351-4976-8ef9-76a0cc53f631441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
23Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]Idose (1MEOX) (5TMS) BP1897.254390.7456054690.431311220.072971430.8209876421330.819381952d00de57d-6fab-49d0-9aee-25e259da9180ab025068-f464-4bc6-9c92-994c29387db26f4e926f-d7ef-47b6-a52c-91ff88ca567a
23Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) [A189024-ambient-na-2]Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS)1897.838620.1613832860.4376276430.04951460.83473392980.7703705c1d0193b-0442-41fe-aab0-fc2438624170151fe4e1-8ae4-43fc-aa1f-cf6e2a62b7ff471f9ab0-1cf5-40d3-ba88-edc2458d3242
24Galactose_3_5TMS [A190022-ambient-na-1]Galactose_3_5TMS1896.31141.688581710.2322880770.04163523760.50746271360.5617198ef78eeb1-ec7f-453d-90bd-cd1bf3b04153f01236e3-4d1e-493a-bd99-3aca2801f86e17441428-6e9c-4caf-84d5-561b494df795
24Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--2]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.2352543770.031809540.7161293330.69769160bfc9541-70d5-4d50-89c4-351a87971133dd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
24Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-20]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.2399756460.05192644520.6067415481080.652315148d439b60-424f-46f7-b996-c0c2114f797e68513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
24Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]Idose (1MEOX) (5TMS) BP1897.254390.7456054690.26221030.05212681740.554404141070.6185626d00de57d-6fab-49d0-9aee-25e259da9180ab025068-f464-4bc6-9c92-994c29387db26f4e926f-d7ef-47b6-a52c-91ff88ca567a
24Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--8]Glucose, 2-amino-2-deoxy- (5TMS) MP1899.4951.494949460.27004260.044236080.5108695631410.56099194311e07008-ff9d-4d76-9b09-590beaa90f222b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6539fe164-0ea9-4509-bf37-fc9bc8073646
24Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2]Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP1893.443854.556195740.2869827450.032304390.73818184060.7015551338bf796f1-f7cf-4df5-afbc-979b0d95a38300ce759f-d1f9-492e-89f7-b7400a34c72dda9d76f5-a2af-4fd1-89e1-c8426ad16980
24Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-7]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.31813540.05962034690.7988826631430.7999556c360eba-d726-44d9-a666-d0695d8448cf441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
24Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]Erythrose-4-phosphate (1MEOX) (4TMS) MP1895.984382.015580650.351639450.04096913340.65871122760.64887106485927200-53a4-492a-ad57-0a7b1d8a6e85d4f07f67-d45b-43b6-bd4c-d08708d1a7ad2665f816-5c52-45ed-901e-4481cf048257
25no results
26Galactose_3_5TMS [A190022-ambient-na-1]Galactose_3_5TMS1896.31141.688581710.194495440.038027130.5836431381570.614511251ef78eeb1-ec7f-453d-90bd-cd1bf3b04153f01236e3-4d1e-493a-bd99-3aca2801f86e17441428-6e9c-4caf-84d5-561b494df795
26Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--17]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.32170050.04061706740.68717952680.6706064341f3b3037-bb9d-45fa-9a9c-70cc299da470dd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
26Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-34]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.3442809580.04308087750.67924532520.66871148dee81a1-8d98-4a73-b55d-9de42f10e19068513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
26Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]Idose (1MEOX) (5TMS) BP1897.254390.7456054690.3958849310.067847720.4883721840.5683281d00de57d-6fab-49d0-9aee-25e259da9180ab025068-f464-4bc6-9c92-994c29387db26f4e926f-d7ef-47b6-a52c-91ff88ca567a
26Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--3]Glucose, 2-amino-2-deoxy- (5TMS) MP1899.4951.494949460.4273200330.046812230.67692312640.659248754097ce-c7df-40cb-bec1-ba8b0fad83f82b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6539fe164-0ea9-4509-bf37-fc9bc8073646
26Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1]Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP1893.443854.556195740.4276792410.060719770.53017241230.58298082b364030-9fa7-4066-b685-52d7946110a600ce759f-d1f9-492e-89f7-b7400a34c72dda9d76f5-a2af-4fd1-89e1-c8426ad16980
26Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.4656030540.071140030.65760871210.6996710327d4dcdd-d351-4976-8ef9-76a0cc53f631441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
26Allantoin (5TMS) [A188009-ambient-na-3]Allantoin (5TMS)1896.998291.0017090.4656663840.06643718480.5924170611250.6444199688216bdb2-7a7d-440c-95eb-7e63f8e8c502a999f0d6-0285-41d9-a6ba-b705987b663c65bb54d2-6bf7-4a53-aa22-8abf71240005
27no results
28no results
29Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-13]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.099310510.036758170.87074831280.8381786353077498f-10ce-4b5c-ba6a-9b6f439e824868513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
29Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--7]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.4216770.063221340.8909952641880.840236139e48209-b3a4-41cf-b83d-78d92a054d12dd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
30Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-2]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.26121750.059615260.8775511290.872495834a5b91e-e473-4ed6-9a40-067e0cd944f968513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
30Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--2]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.3084472720.03694334630.89601774050.8267318610bfc9541-70d5-4d50-89c4-351a87971133dd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
30Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-7]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.310292870.076878740.8857143930.89000696c360eba-d726-44d9-a666-d0695d8448cf441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
30Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]Idose (1MEOX) (5TMS) BP1897.254390.7456054690.3286309840.06490930.83974361310.8301488d00de57d-6fab-49d0-9aee-25e259da9180ab025068-f464-4bc6-9c92-994c29387db26f4e926f-d7ef-47b6-a52c-91ff88ca567a
30Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1]Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP1893.443854.556195740.37610820.05756499250.8458151920.8108055592b364030-9fa7-4066-b685-52d7946110a600ce759f-d1f9-492e-89f7-b7400a34c72dda9d76f5-a2af-4fd1-89e1-c8426ad16980
30Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) [A189024-ambient-na-2]Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS)1897.838620.1613832860.38842040.046647880.86274513080.7934234c1d0193b-0442-41fe-aab0-fc2438624170151fe4e1-8ae4-43fc-aa1f-cf6e2a62b7ff471f9ab0-1cf5-40d3-ba88-edc2458d3242
30Allantoin (5TMS) [A188009-ambient-na-4]Allantoin (5TMS)1896.998291.0017090.39372760.05303149670.852380.7980373d943c34e-3a28-43a2-9cbc-a05ab6a7a506a999f0d6-0285-41d9-a6ba-b705987b663c65bb54d2-6bf7-4a53-aa22-8abf71240005
30Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--3]Glucose, 2-amino-2-deoxy- (5TMS) MP1899.4951.494949460.4128312770.046130210.8737113483390.8028878754097ce-c7df-40cb-bec1-ba8b0fad83f82b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6539fe164-0ea9-4509-bf37-fc9bc8073646
31no results
32Galactose_3_5TMS [A190022-ambient-na-1]Galactose_3_5TMS1896.31141.688581710.2850830260.04682890330.89230772320.838121355ef78eeb1-ec7f-453d-90bd-cd1bf3b04153f01236e3-4d1e-493a-bd99-3aca2801f86e17441428-6e9c-4caf-84d5-561b494df795
33no results
34no results
35no results
36no results
37no results
38no results
39no results
40Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--6]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.2779115740.062563950.7323943381040.7290448556e056b61-4da9-46e3-970b-680a22e4afd0dd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
40Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-12]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.2784829440.062628230.73943661050.736245036833ab58c-a8fa-4389-8b42-95e618cafb9168513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
40Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]Idose (1MEOX) (5TMS) BP1897.254390.7456054690.2804409270.06219445540.7379311070.732707858d00de57d-6fab-49d0-9aee-25e259da9180ab025068-f464-4bc6-9c92-994c29387db26f4e926f-d7ef-47b6-a52c-91ff88ca567a
40Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.28745460.06454462560.7681159381060.767617727d4dcdd-d351-4976-8ef9-76a0cc53f631441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
40Allantoin (5TMS) [A188009-ambient-na-5]Allantoin (5TMS)1896.998291.0017090.28958490.066746930.776923061010.7805435817f2a03-9df5-46e3-973c-b2a9675109cfa999f0d6-0285-41d9-a6ba-b705987b663c65bb54d2-6bf7-4a53-aa22-8abf71240005
40Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]Erythrose-4-phosphate (1MEOX) (4TMS) MP1895.984382.015580650.29773260.03783393650.87980773660.81013256385927200-53a4-492a-ad57-0a7b1d8a6e85d4f07f67-d45b-43b6-bd4c-d08708d1a7ad2665f816-5c52-45ed-901e-4481cf048257
40Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1]Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP1893.443854.556195740.2978660170.05227538570.7889908551720.74742912b364030-9fa7-4066-b685-52d7946110a600ce759f-d1f9-492e-89f7-b7400a34c72dda9d76f5-a2af-4fd1-89e1-c8426ad16980
40Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--3]Glucose, 2-amino-2-deoxy- (5TMS) MP1899.4951.494949460.31138920.04006368670.86855673370.798404754097ce-c7df-40cb-bec1-ba8b0fad83f82b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6539fe164-0ea9-4509-bf37-fc9bc8073646
40Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) [A189024-ambient-na-2]Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS)1897.838620.1613832860.32663520.0427772030.8571428663060.7886923c1d0193b-0442-41fe-aab0-fc2438624170151fe4e1-8ae4-43fc-aa1f-cf6e2a62b7ff471f9ab0-1cf5-40d3-ba88-edc2458d3242
41Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-2]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.2741062640.06596130.8809523581110.849386234a5b91e-e473-4ed6-9a40-067e0cd944f968513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
41Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--4]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.37954220.06405590470.89729731660.846152842aa553c8b-f188-48eb-ae82-5d7769781ff3dd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
41Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-7]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.3887838720.099843970.8076923630.79761936c360eba-d726-44d9-a666-d0695d8448cf441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
41Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]Idose (1MEOX) (5TMS) BP1897.254390.7456054690.4119712710.077551140.85401461170.807369d00de57d-6fab-49d0-9aee-25e259da9180ab025068-f464-4bc6-9c92-994c29387db26f4e926f-d7ef-47b6-a52c-91ff88ca567a
42no results
43no results
44Hexadecenoic acid methyl ester, 9-(Z)-, n- [A190014-ambient-n--1]Hexadecenoic acid methyl ester, 9-(Z)-, n-1897.678590.3214111330.4967920180.05643194540.80769232520.75313521ac5af55-f8bc-49fd-9808-23a0722c028875683e89-302c-4280-a15e-e1187cd75ceb75683e89-302c-4280-a15e-e1187cd75ceb
45Allantoin (5TMS) [A188009-ambient-na-5]Allantoin (5TMS)1896.998291.0017090.2400363090.06547031550.8660714970.817842841817f2a03-9df5-46e3-973c-b2a9675109cfa999f0d6-0285-41d9-a6ba-b705987b663c65bb54d2-6bf7-4a53-aa22-8abf71240005
45Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--6]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.2956408560.066427030.89552241200.8468854436e056b61-4da9-46e3-970b-680a22e4afd0dd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
45Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-12]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.29608420.066726260.89473681190.8462343833ab58c-a8fa-4389-8b42-95e618cafb9168513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
45Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.309492350.070369580.8961120.852410427d4dcdd-d351-4976-8ef9-76a0cc53f631441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
45Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]Idose (1MEOX) (5TMS) BP1897.254390.7456054690.3210153280.06845695530.89781021230.8487915d00de57d-6fab-49d0-9aee-25e259da9180ab025068-f464-4bc6-9c92-994c29387db26f4e926f-d7ef-47b6-a52c-91ff88ca567a
46no results
47no results
48no results
49Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.3393549620.067949060.7891156671160.793746627d4dcdd-d351-4976-8ef9-76a0cc53f631441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
49Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-9]Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP1902.774174.774170.35193120.04811794680.8585526352610.81861318bbd7202-8794-4486-8b16-61d8dff4c5bd87e988c4-f26c-4e03-9a40-1b0c0b36ca67163bf790-e995-46a9-8059-446172ddca0f
49Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-1]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.3597536390.0405767150.87414193820.809872568e62d396e-0d3a-4414-88f0-021d5142f09b68513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
49Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]Erythrose-4-phosphate (1MEOX) (4TMS) MP1895.984382.015580650.3608620460.041602320.86330933600.79732685927200-53a4-492a-ad57-0a7b1d8a6e85d4f07f67-d45b-43b6-bd4c-d08708d1a7ad2665f816-5c52-45ed-901e-4481cf048257
49Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--9]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.3696859780.05976491420.8454106451750.8303501c1226b8e-944e-4d32-ae01-8a9d12465d34dd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
49Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1]Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP1893.443854.556195740.3734050390.05521054570.88979592180.8712917572b364030-9fa7-4066-b685-52d7946110a600ce759f-d1f9-492e-89f7-b7400a34c72dda9d76f5-a2af-4fd1-89e1-c8426ad16980
49Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) [A189024-ambient-na-2]Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS)1897.838620.1613832860.3819979730.046067460.8444444543040.7836719c1d0193b-0442-41fe-aab0-fc2438624170151fe4e1-8ae4-43fc-aa1f-cf6e2a62b7ff471f9ab0-1cf5-40d3-ba88-edc2458d3242
49Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--3]Glucose, 2-amino-2-deoxy- (5TMS) MP1899.4951.494949460.414161980.04579325770.868354443430.810132265754097ce-c7df-40cb-bec1-ba8b0fad83f82b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6539fe164-0ea9-4509-bf37-fc9bc8073646
49Allantoin (5TMS) [A188009-ambient-na-4]Allantoin (5TMS)1896.998291.0017090.4560072720.05513663220.89333332680.8647887d943c34e-3a28-43a2-9cbc-a05ab6a7a506a999f0d6-0285-41d9-a6ba-b705987b663c65bb54d2-6bf7-4a53-aa22-8abf71240005
50no results
51Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.1238991540.043828280.89147291150.85908764627d4dcdd-d351-4976-8ef9-76a0cc53f631441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
51Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-3]Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP1902.774174.774170.3352275490.07100011410.8646616341150.8209533696754fc3e-ad28-4576-b723-60aa4fa0790b87e988c4-f26c-4e03-9a40-1b0c0b36ca67163bf790-e995-46a9-8059-446172ddca0f
52no results
53no results
54no results
55no results
56no results
57Galactose_3_5TMS [A190022-ambient-na-1]Galactose_3_5TMS1896.31141.688581710.30866050.04720800370.80505412230.7846002ef78eeb1-ec7f-453d-90bd-cd1bf3b04153f01236e3-4d1e-493a-bd99-3aca2801f86e17441428-6e9c-4caf-84d5-561b494df795
57Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-2]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.4320558310.07236740.82424241360.833741634a5b91e-e473-4ed6-9a40-067e0cd944f968513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
57Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--8]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.4407572150.05561504510.82456142350.80427149c570b75-fe0c-43b8-9311-7b8af17dd55bdd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
57Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--8]Glucose, 2-amino-2-deoxy- (5TMS) MP1899.4951.494949460.4823679630.05757815390.8247422582400.80286806811e07008-ff9d-4d76-9b09-590beaa90f222b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6539fe164-0ea9-4509-bf37-fc9bc8073646
57Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]Idose (1MEOX) (5TMS) BP1897.254390.7456054690.4945940380.074131560.83333331500.839251935d00de57d-6fab-49d0-9aee-25e259da9180ab025068-f464-4bc6-9c92-994c29387db26f4e926f-d7ef-47b6-a52c-91ff88ca567a
58no results
59no results
60Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-18]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.173183680.062737490.852272749750.85049493468acbd-3fed-489b-b93d-b3c9beab9f8268513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
60Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-7]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.1758430750.06432328370.8235294700.82367486c360eba-d726-44d9-a666-d0695d8448cf441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
60Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]Idose (1MEOX) (5TMS) BP1897.254390.7456054690.1854371130.050926670.8531468511220.8227301d00de57d-6fab-49d0-9aee-25e259da9180ab025068-f464-4bc6-9c92-994c29387db26f4e926f-d7ef-47b6-a52c-91ff88ca567a
60Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--9]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.1858931780.04482918610.8540540341580.802647948c1226b8e-944e-4d32-ae01-8a9d12465d34dd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
60Allantoin (5TMS) [A188009-ambient-na-5]Allantoin (5TMS)1896.998291.0017090.24671150.06233153490.89763781140.88253355817f2a03-9df5-46e3-973c-b2a9675109cfa999f0d6-0285-41d9-a6ba-b705987b663c65bb54d2-6bf7-4a53-aa22-8abf71240005
60Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-9]Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP1902.774174.774170.29505380.045109350.89655172600.82915628bbd7202-8794-4486-8b16-61d8dff4c5bd87e988c4-f26c-4e03-9a40-1b0c0b36ca67163bf790-e995-46a9-8059-446172ddca0f
60Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--2]Glucose, 2-amino-2-deoxy- (5TMS) MP1899.4951.494949460.3659094270.0522557870.89552242400.8338849544c89b294-311e-4e11-8af3-8e80b969109f2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6539fe164-0ea9-4509-bf37-fc9bc8073646
61no results
62no results
63no results
64no results
65no results
66no results
67no results
68no results
69no results
70no results
71no results
72no results
73no results
74no results
75no results
76Hexadecenoic acid methyl ester, 9-(Z)-, n- [A190014-ambient-n--3]Hexadecenoic acid methyl ester, 9-(Z)-, n-1897.678590.3214111330.48417070.0708330.8341968661610.7876485592e42e393-8070-47b8-a933-d3c41043d78575683e89-302c-4280-a15e-e1187cd75ceb75683e89-302c-4280-a15e-e1187cd75ceb
77Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-18]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.28440560.079944580.8876405790.8832933468acbd-3fed-489b-b93d-b3c9beab9f8268513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
78no results
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91no results
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94no results
95no results
96Nonadecane [A190001-ambient-n--1]Nonadecane190020.086780860.05089670420.477611929320.554227744b956d8-a487-4269-baee-49e6ba5658c35dff1f48-853a-4ce2-852c-81c871ef1da65dff1f48-853a-4ce2-852c-81c871ef1da6
97no results
98no results
99no results
100no results
101no results
102no results
103no results
104no results
105no results
106Nonadecane [A190001-ambient-n--1]Nonadecane190020.084449130.05020826680.477611929320.554227744b956d8-a487-4269-baee-49e6ba5658c35dff1f48-853a-4ce2-852c-81c871ef1da65dff1f48-853a-4ce2-852c-81c871ef1da6
107Nonadecane [A190001-ambient-n--1]Nonadecane190020.094471430.05232879520.5072464350.578345744b956d8-a487-4269-baee-49e6ba5658c35dff1f48-853a-4ce2-852c-81c871ef1da65dff1f48-853a-4ce2-852c-81c871ef1da6
108no results
109no results
110no results
111no results
112Nonadecane [A190001-ambient-n--1]Nonadecane190020.09408916530.05299653490.522388041350.586334544b956d8-a487-4269-baee-49e6ba5658c35dff1f48-853a-4ce2-852c-81c871ef1da65dff1f48-853a-4ce2-852c-81c871ef1da6
113no results
114no results
115no results
116no results
117no results
118no results
119no results
120Nonadecane [A190001-ambient-n--1]Nonadecane190020.0920784250.052822880.545454562360.600814944b956d8-a487-4269-baee-49e6ba5658c35dff1f48-853a-4ce2-852c-81c871ef1da65dff1f48-853a-4ce2-852c-81c871ef1da6
121no results
122no results
123no results
124Nonadecane [A190001-ambient-n--1]Nonadecane190020.074816060.050360090.5423729320.574461744b956d8-a487-4269-baee-49e6ba5658c35dff1f48-853a-4ce2-852c-81c871ef1da65dff1f48-853a-4ce2-852c-81c871ef1da6
125no results
126Nonadecane [A190001-ambient-n--1]Nonadecane190020.094352910.053070760.5671642380.618287344b956d8-a487-4269-baee-49e6ba5658c35dff1f48-853a-4ce2-852c-81c871ef1da65dff1f48-853a-4ce2-852c-81c871ef1da6
127no results
128no results
129no results
130no results
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135no results
136Nonadecane [A190001-ambient-n--1]Nonadecane190020.075811740.0502698570.6360.61803603244b956d8-a487-4269-baee-49e6ba5658c35dff1f48-853a-4ce2-852c-81c871ef1da65dff1f48-853a-4ce2-852c-81c871ef1da6
137no results
138no results
139no results
140no results
141no results
142Nonadecane [A190001-ambient-n--1]Nonadecane190020.07599082590.05075393620.6101695360.619302344b956d8-a487-4269-baee-49e6ba5658c35dff1f48-853a-4ce2-852c-81c871ef1da65dff1f48-853a-4ce2-852c-81c871ef1da6
143no results
144no results
145no results
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147no results
148no results
149Nonadecane [A190001-ambient-n--1]Nonadecane190020.062806070.04653737690.827586234480.764704244b956d8-a487-4269-baee-49e6ba5658c35dff1f48-853a-4ce2-852c-81c871ef1da65dff1f48-853a-4ce2-852c-81c871ef1da6
150no results
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168no results
169Nonadecane [A190001-ambient-n--1]Nonadecane190020.1106669310.06073630.9540.849386244b956d8-a487-4269-baee-49e6ba5658c35dff1f48-853a-4ce2-852c-81c871ef1da65dff1f48-853a-4ce2-852c-81c871ef1da6
170no results
171Nonadecane [A190001-ambient-n--1]Nonadecane190020.1269680260.066168030.8965517520.823629944b956d8-a487-4269-baee-49e6ba5658c35dff1f48-853a-4ce2-852c-81c871ef1da65dff1f48-853a-4ce2-852c-81c871ef1da6
172no results
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214no results
215Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-24]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.1117259410.043332970.689075649820.72035563d87f501a-9d45-4244-9461-f8dd1943930e68513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
215Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--3]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.1215400770.03737662360.64367821120.6784224515a6e8d9a-926f-4589-a67c-46ff9b93f7cadd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
215Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]Idose (1MEOX) (5TMS) BP1897.254390.7456054690.124735020.039242050.62345681010.6659031d00de57d-6fab-49d0-9aee-25e259da9180ab025068-f464-4bc6-9c92-994c29387db26f4e926f-d7ef-47b6-a52c-91ff88ca567a
215Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1]Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP1893.443854.556195740.17160960.03897010540.6548672321480.6631343362b364030-9fa7-4066-b685-52d7946110a600ce759f-d1f9-492e-89f7-b7400a34c72dda9d76f5-a2af-4fd1-89e1-c8426ad16980
215Allantoin (5TMS) [A188009-ambient-na-6]Allantoin (5TMS)1896.998291.0017090.2018275260.047620640.72471911290.7480244063fa226-ed62-4d9f-9d5c-ee52c0974e55a999f0d6-0285-41d9-a6ba-b705987b663c65bb54d2-6bf7-4a53-aa22-8abf71240005
215Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.2034101340.04935635630.7425149681240.7660200627d4dcdd-d351-4976-8ef9-76a0cc53f631441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
215Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]Erythrose-4-phosphate (1MEOX) (4TMS) MP1895.984382.015580650.219328180.03231748570.79523813340.746631685927200-53a4-492a-ad57-0a7b1d8a6e85d4f07f67-d45b-43b6-bd4c-d08708d1a7ad2665f816-5c52-45ed-901e-4481cf048257
216no results
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225no results
226Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-20]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.1867317110.040208520.59740261380.61669828d439b60-424f-46f7-b996-c0c2114f797e68513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
226Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--7]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.2321664540.04162433740.40671641090.50451064139e48209-b3a4-41cf-b83d-78d92a054d12dd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
226Idose (1MEOX) (5TMS) BP [A191005-ambient-na-2]Idose (1MEOX) (5TMS) BP1897.254390.7456054690.25557950.045127490.334661365840.446271449c1f0e928-1960-4643-b93b-81a20351ccd9ab025068-f464-4bc6-9c92-994c29387db26f4e926f-d7ef-47b6-a52c-91ff88ca567a
226Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2]Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP1893.443854.556195740.296492040.03283523770.63300.6083525428bf796f1-f7cf-4df5-afbc-979b0d95a38300ce759f-d1f9-492e-89f7-b7400a34c72dda9d76f5-a2af-4fd1-89e1-c8426ad16980
226Galactose_3_5TMS [A190022-ambient-na-1]Galactose_3_5TMS1896.31141.688581710.3631723520.04928738620.4080267551220.504798055ef78eeb1-ec7f-453d-90bd-cd1bf3b04153f01236e3-4d1e-493a-bd99-3aca2801f86e17441428-6e9c-4caf-84d5-561b494df795
226Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--8]Glucose, 2-amino-2-deoxy- (5TMS) MP1899.4951.494949460.4009535310.052951590.2972028850.41424268511e07008-ff9d-4d76-9b09-590beaa90f222b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6539fe164-0ea9-4509-bf37-fc9bc8073646
226Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-7]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.4532711210.06210979450.76170211790.7384044536c360eba-d726-44d9-a666-d0695d8448cf441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
226Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-5]Erythrose-4-phosphate (1MEOX) (4TMS) MP1895.984382.015580650.4838255350.05079766740.4613333341730.53014361b34c722-1fd3-4d61-a48b-da2614f96e23d4f07f67-d45b-43b6-bd4c-d08708d1a7ad2665f816-5c52-45ed-901e-4481cf048257
227no results
228Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2]Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP1893.443854.556195740.492368430.04235200210.59744993280.60599478bf796f1-f7cf-4df5-afbc-979b0d95a38300ce759f-d1f9-492e-89f7-b7400a34c72dda9d76f5-a2af-4fd1-89e1-c8426ad16980
229no results
230no results
231Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-24]Glucose (1MEOX) (5TMS) BP1899.054931.0549530.1911391910.07092234490.8947368680.878837764d87f501a-9d45-4244-9461-f8dd1943930e68513255-fc44-4041-bc4b-4fd2fae7541d0a2b3536-2245-4c0e-bdbc-495766eeec67
231Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]Glucose, U-13C- (1MEOX) (5TMS) BP1901.633.630.1936002080.05588009210.8870967631100.839983927d4dcdd-d351-4976-8ef9-76a0cc53f631441faccb-2631-4e7d-b6ca-99437265ccb896441b61-2891-4e81-93dc-d0fc0ad175d4
231Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--10]Galactose (1MEOX) (5TMS) BP1902.422124.4221190.2169099750.061419440.88695651020.845184863314b38dc-9bfb-4a7f-aaaa-bd80ef4ec82ddd3ea070-54a6-4ea7-b99b-a6e975fdd2041c3ad0aa-ee78-4542-93b3-aa9fdf07add1
231Allantoin (5TMS) [A188009-ambient-na-2]Allantoin (5TMS)1896.998291.0017090.2429431080.088526130.887096763550.8791416bb9eafcc-28ff-4a63-8786-2e5e1053b337a999f0d6-0285-41d9-a6ba-b705987b663c65bb54d2-6bf7-4a53-aa22-8abf71240005
232no results
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247no results
248Nonadecane [A190001-ambient-n--1]Nonadecane190020.059448540.045276390.7586207440.713229544b956d8-a487-4269-baee-49e6ba5658c35dff1f48-853a-4ce2-852c-81c871ef1da65dff1f48-853a-4ce2-852c-81c871ef1da6
249no results
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What can the table do ?

  • filter_list By default, the spectra numbers (N° Spectra) are ordered by ascending values. You can manage your data ordering as you wish. You can even order data according to multiple columns: SHIFT + LEFT CLICK on column headers. This will order by the first column clicked, then the second, etc. You can sort data specifically by clicking on any entry in boxes under each columns.
  • delete_sweep You can delete multiple entries that are selected: Select wanted entries and click on the button DELETE SELECTED ROWS.
  • remove_red_eye You have the possibility to toggle columns by clicking on SHOW MORE.
  • save You can print, copy, or export to excel and csv the table on its actual state, with the three buttons right above the table.

Distances scores

S12Gower-Legendre Distance The distance measure S12GowLeg = sqrt(1 - s12) is derived from the S12 coefficient of Gower & Legendre defined as s12 = a / sqrt((a + b)(a + c)), with "a" representing the number of positions at which both spectra are in "on-state" and "b" respectively "c" representing the number of positions at which only the query spectrum or the hit spectrum are in "on-state".
Hamming Distance In information theory, the Hamming distance between two strings of equal length is the number of positions for which the corresponding symbols are different. Put another way, it measures the minimum number of substitutions required to change one into the other, or the number of errors that transformed one string into the other.
Jaccard DistanceNumber of matches (a mass with appropriate intensity in both spectra) divided by the sum of matches and mismatches (a mass where only one of both spectra has a intensity). The jaccard distance is a binary distance.
Dotproduct DistanceThe Dotproduct distance is summing the multiplied intensities over all matching peaks within both spectra. Here, to satisfy the conditions of a metric I) non-negativity, II) identity of indiscernibles, III) symmetry and IV) subadditivity / triangle inequality, we use 1-Dotproduct. Both spectra are normalised prior to the spectral vector norm in that way, that the absolute value of the squared intensities is equal to 1.
Euclidean DistanceThe Euclid is the square root of the sum of the squared differences over all matching peaks.


+ + \ No newline at end of file diff -r 000000000000 -r e3d43b8c987b test-data/output03.tabular --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/output03.tabular Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,412 @@ +"Num Spectre" "Analyte Name" "Spectrum Name" "Retention Index" "RI Discrepancy" "DotproductDistance" "EuclideanDistance" "JaccardDistance" "HammingDistance" "s12GowerLegendreDistance" "Spectrum ID" "Metabolite ID" "Analyte ID" +"1" "Erythrose-4-phosphate (1MEOX) (4TMS) MP" "Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-5]" "1895.98438" "2.01558065" "0.417125851" "0.047484044" "0.6108108" "226" "0.628439844" "1b34c722-1fd3-4d61-a48b-da2614f96e23" "d4f07f67-d45b-43b6-bd4c-d08708d1a7ad" "2665f816-5c52-45ed-901e-4481cf048257" +"2" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-2]" "1899.05493" "1.054953" "0.4496568" "0.07338332" "0.7784431" "130" "0.796108663" "34a5b91e-e473-4ed6-9a40-067e0cd944f9" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"2" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--8]" "1902.42212" "4.422119" "0.4884424" "0.0594931729" "0.75" "207" "0.7356502" "9c570b75-fe0c-43b8-9311-7b8af17dd55b" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"3" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--2]" "1902.42212" "4.422119" "0.38635543" "0.0406771079" "0.8201285" "383" "0.7784506" "0bfc9541-70d5-4d50-89c4-351a87971133" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"3" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-2]" "1899.05493" "1.054953" "0.397179246" "0.06756685" "0.75287354" "131" "0.776361" "34a5b91e-e473-4ed6-9a40-067e0cd944f9" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"3" "Idose (1MEOX) (5TMS) BP" "Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]" "1897.25439" "0.745605469" "0.432195932" "0.07130679" "0.629411757" "107" "0.6740747" "d00de57d-6fab-49d0-9aee-25e259da9180" "ab025068-f464-4bc6-9c92-994c29387db2" "6f4e926f-d7ef-47b6-a52c-91ff88ca567a" +"3" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-10]" "1901.63" "3.63" "0.442519277" "0.050286" "0.76" "266" "0.7361843" "0d5164ce-be48-454d-979b-ed8b92e32c1d" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"3" "Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS)" "Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) [A189024-ambient-na-2]" "1897.83862" "0.161383286" "0.444237381" "0.04988712" "0.717086852" "256" "0.6841814" "c1d0193b-0442-41fe-aab0-fc2438624170" "151fe4e1-8ae4-43fc-aa1f-cf6e2a62b7ff" "471f9ab0-1cf5-40d3-ba88-edc2458d3242" +"3" "Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP" "Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-1]" "1902.77417" "4.77417" "0.4479848" "0.0491427779" "0.7304582" "271" "0.6947696" "7508f46a-70b0-43eb-b5b6-0421ff41c0e8" "87e988c4-f26c-4e03-9a40-1b0c0b36ca67" "163bf790-e995-46a9-8059-446172ddca0f" +"3" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1]" "1893.44385" "4.55619574" "0.452163756" "0.06325701" "0.6106195" "138" "0.63247633" "2b364030-9fa7-4066-b685-52d7946110a6" "00ce759f-d1f9-492e-89f7-b7400a34c72d" "da9d76f5-a2af-4fd1-89e1-c8426ad16980" +"3" "Glucose, 2-amino-2-deoxy- (5TMS) MP" "Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--3]" "1899.495" "1.49494946" "0.474485427" "0.0493914336" "0.7429306" "289" "0.7034532" "754097ce-c7df-40cb-bec1-ba8b0fad83f8" "2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6" "539fe164-0ea9-4509-bf37-fc9bc8073646" +"4" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1]" "1893.44385" "4.55619574" "0.40254572" "0.05791846" "0.445833325" "107" "0.528728" "2b364030-9fa7-4066-b685-52d7946110a6" "00ce759f-d1f9-492e-89f7-b7400a34c72d" "da9d76f5-a2af-4fd1-89e1-c8426ad16980" +"4" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--2]" "1902.42212" "4.422119" "0.403359115" "0.0413857177" "0.7048832" "332" "0.694246054" "0bfc9541-70d5-4d50-89c4-351a87971133" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"4" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-12]" "1899.05493" "1.054953" "0.410697162" "0.06408566" "0.56" "112" "0.6205492" "833ab58c-a8fa-4389-8b42-95e618cafb91" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"4" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-10]" "1901.63" "3.63" "0.4170415" "0.04813416" "0.63055557" "227" "0.651003" "0d5164ce-be48-454d-979b-ed8b92e32c1d" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"4" "Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS)" "Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) [A189024-ambient-na-2]" "1897.83862" "0.161383286" "0.418162525" "0.0484009" "0.551820755" "197" "0.5749244" "c1d0193b-0442-41fe-aab0-fc2438624170" "151fe4e1-8ae4-43fc-aa1f-cf6e2a62b7ff" "471f9ab0-1cf5-40d3-ba88-edc2458d3242" +"4" "Idose (1MEOX) (5TMS) BP" "Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]" "1897.25439" "0.745605469" "0.4213545" "0.06334745" "0.609523833" "128" "0.6601182" "d00de57d-6fab-49d0-9aee-25e259da9180" "ab025068-f464-4bc6-9c92-994c29387db2" "6f4e926f-d7ef-47b6-a52c-91ff88ca567a" +"4" "Erythrose-4-phosphate (1MEOX) (4TMS) MP" "Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]" "1895.98438" "2.01558065" "0.423168719" "0.0451050438" "0.617788434" "257" "0.6188379" "85927200-53a4-492a-ad57-0a7b1d8a6e85" "d4f07f67-d45b-43b6-bd4c-d08708d1a7ad" "2665f816-5c52-45ed-901e-4481cf048257" +"4" "Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP" "Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-5]" "1902.77417" "4.77417" "0.445822567" "0.0513614975" "0.5473373" "185" "0.578929663" "7e14465a-7065-490c-9e50-e625c1c14f4d" "87e988c4-f26c-4e03-9a40-1b0c0b36ca67" "163bf790-e995-46a9-8059-446172ddca0f" +"5" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-20]" "1899.05493" "1.054953" "0.354763538" "0.06923945" "0.6554054" "97" "0.6981253" "8d439b60-424f-46f7-b996-c0c2114f797e" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"5" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2]" "1893.44385" "4.55619574" "0.402286351" "0.0382821634" "0.8251366" "453" "0.7650924" "8bf796f1-f7cf-4df5-afbc-979b0d95a383" "00ce759f-d1f9-492e-89f7-b7400a34c72d" "da9d76f5-a2af-4fd1-89e1-c8426ad16980" +"5" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--17]" "1902.42212" "4.422119" "0.411938727" "0.0459032" "0.7672634" "300" "0.728630841" "1f3b3037-bb9d-45fa-9a9c-70cc299da470" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"5" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-7]" "1901.63" "3.63" "0.411938757" "0.0815118" "0.661290348" "82" "0.696781337" "6c360eba-d726-44d9-a666-d0695d8448cf" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"5" "Idose (1MEOX) (5TMS) BP" "Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]" "1897.25439" "0.745605469" "0.424958557" "0.0713395" "0.6227545" "104" "0.6678984" "d00de57d-6fab-49d0-9aee-25e259da9180" "ab025068-f464-4bc6-9c92-994c29387db2" "6f4e926f-d7ef-47b6-a52c-91ff88ca567a" +"5" "Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS)" "Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) [A189024-ambient-na-2]" "1897.83862" "0.161383286" "0.484940231" "0.0521224737" "0.7254902" "259" "0.6899733" "c1d0193b-0442-41fe-aab0-fc2438624170" "151fe4e1-8ae4-43fc-aa1f-cf6e2a62b7ff" "471f9ab0-1cf5-40d3-ba88-edc2458d3242" +"5" "Erythrose-4-phosphate (1MEOX) (4TMS) MP" "Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]" "1895.98438" "2.01558065" "0.488564819" "0.0484651364" "0.7668269" "319" "0.720424533" "85927200-53a4-492a-ad57-0a7b1d8a6e85" "d4f07f67-d45b-43b6-bd4c-d08708d1a7ad" "2665f816-5c52-45ed-901e-4481cf048257" +"6" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-20]" "1899.05493" "1.054953" "0.315586" "0.05261462" "0.578947365" "132" "0.6002723" "8d439b60-424f-46f7-b996-c0c2114f797e" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"6" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--1]" "1902.42212" "4.422119" "0.31916222" "0.0516799167" "0.556485355" "133" "0.5977888" "c3592e5c-0d20-406b-ac62-32bd60255caf" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"6" "Idose (1MEOX) (5TMS) BP" "Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]" "1897.25439" "0.745605469" "0.356775373" "0.05557845" "0.46320346" "107" "0.5265545" "d00de57d-6fab-49d0-9aee-25e259da9180" "ab025068-f464-4bc6-9c92-994c29387db2" "6f4e926f-d7ef-47b6-a52c-91ff88ca567a" +"6" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2]" "1893.44385" "4.55619574" "0.375095934" "0.03693217" "0.6" "330" "0.608352542" "8bf796f1-f7cf-4df5-afbc-979b0d95a383" "00ce759f-d1f9-492e-89f7-b7400a34c72d" "da9d76f5-a2af-4fd1-89e1-c8426ad16980" +"6" "Glucose, 2-amino-2-deoxy- (5TMS) MP" "Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--8]" "1899.495" "1.49494946" "0.386559725" "0.05199245" "0.2972028" "85" "0.414242685" "11e07008-ff9d-4d76-9b09-590beaa90f22" "2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6" "539fe164-0ea9-4509-bf37-fc9bc8073646" +"6" "Galactose_3_5TMS" "Galactose_3_5TMS [A190022-ambient-na-1]" "1896.3114" "1.68858171" "0.389454484" "0.0513845235" "0.386440665" "114" "0.4878328" "ef78eeb1-ec7f-453d-90bd-cd1bf3b04153" "f01236e3-4d1e-493a-bd99-3aca2801f86e" "17441428-6e9c-4caf-84d5-561b494df795" +"6" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]" "1901.63" "3.63" "0.453840375" "0.06162652" "0.5690377" "136" "0.606397" "27d4dcdd-d351-4976-8ef9-76a0cc53f631" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"6" "Erythrose-4-phosphate (1MEOX) (4TMS) MP" "Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]" "1895.98438" "2.01558065" "0.468880624" "0.04719599" "0.484560579" "204" "0.5354268" "85927200-53a4-492a-ad57-0a7b1d8a6e85" "d4f07f67-d45b-43b6-bd4c-d08708d1a7ad" "2665f816-5c52-45ed-901e-4481cf048257" +"7" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--2]" "1902.42212" "4.422119" "0.311034173" "0.0363806225" "0.568085134" "267" "0.5993147" "0bfc9541-70d5-4d50-89c4-351a87971133" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"7" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-26]" "1899.05493" "1.054953" "0.3122851" "0.0344914123" "0.586666644" "308" "0.6017828" "28f50103-c931-4a74-b5d2-1a77ac420ea5" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"7" "Idose (1MEOX) (5TMS) BP" "Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]" "1897.25439" "0.745605469" "0.3334442" "0.051751975" "0.5742972" "143" "0.6182019" "d00de57d-6fab-49d0-9aee-25e259da9180" "ab025068-f464-4bc6-9c92-994c29387db2" "6f4e926f-d7ef-47b6-a52c-91ff88ca567a" +"7" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2]" "1893.44385" "4.55619574" "0.3596541" "0.0359038" "0.6200717" "346" "0.6268959" "8bf796f1-f7cf-4df5-afbc-979b0d95a383" "00ce759f-d1f9-492e-89f7-b7400a34c72d" "da9d76f5-a2af-4fd1-89e1-c8426ad16980" +"7" "Glucose, 2-amino-2-deoxy- (5TMS) MP" "Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--8]" "1899.495" "1.49494946" "0.376751959" "0.04970417" "0.403278679" "123" "0.499903738" "11e07008-ff9d-4d76-9b09-590beaa90f22" "2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6" "539fe164-0ea9-4509-bf37-fc9bc8073646" +"7" "Galactose_3_5TMS" "Galactose_3_5TMS [A190022-ambient-na-1]" "1896.3114" "1.68858171" "0.405417144" "0.0507353619" "0.4888889" "154" "0.5676107" "ef78eeb1-ec7f-453d-90bd-cd1bf3b04153" "f01236e3-4d1e-493a-bd99-3aca2801f86e" "17441428-6e9c-4caf-84d5-561b494df795" +"7" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]" "1901.63" "3.63" "0.4187165" "0.0568623953" "0.6795367" "176" "0.700350344" "27d4dcdd-d351-4976-8ef9-76a0cc53f631" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"7" "Erythrose-4-phosphate (1MEOX) (4TMS) MP" "Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]" "1895.98438" "2.01558065" "0.432310849" "0.0449986123" "0.5058548" "216" "0.553538561" "85927200-53a4-492a-ad57-0a7b1d8a6e85" "d4f07f67-d45b-43b6-bd4c-d08708d1a7ad" "2665f816-5c52-45ed-901e-4481cf048257" +"8" "" "no results" "" "" "" "" "" "" "" "" "" "" +"9" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-4]" "1899.05493" "1.054953" "0.128620371" "0.06717883" "0.8596491" "49" "0.802279055" "62f9b835-3d55-4a27-81a1-0dab814aceb0" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"9" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--11]" "1902.42212" "4.422119" "0.203193992" "0.08926585" "0.843137264" "43" "0.789225161" "5cf7c784-d01f-4163-ac19-ef2429eb410b" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"10" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-4]" "1899.05493" "1.054953" "0.145974338" "0.072203666" "0.839285731" "47" "0.774020731" "62f9b835-3d55-4a27-81a1-0dab814aceb0" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"10" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--11]" "1902.42212" "4.422119" "0.231892109" "0.09631036" "0.82" "41" "0.7587727" "5cf7c784-d01f-4163-ac19-ef2429eb410b" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"11" "" "no results" "" "" "" "" "" "" "" "" "" "" +"13" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-20]" "1899.05493" "1.054953" "0.169009715" "0.0388460457" "0.5535714" "124" "0.577645063" "8d439b60-424f-46f7-b996-c0c2114f797e" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"13" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--17]" "1902.42212" "4.422119" "0.173254281" "0.0297313016" "0.4515306" "177" "0.5150558" "1f3b3037-bb9d-45fa-9a9c-70cc299da470" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"13" "Idose (1MEOX) (5TMS) BP" "Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]" "1897.25439" "0.745605469" "0.198374733" "0.04144309" "0.46320346" "107" "0.5265545" "d00de57d-6fab-49d0-9aee-25e259da9180" "ab025068-f464-4bc6-9c92-994c29387db2" "6f4e926f-d7ef-47b6-a52c-91ff88ca567a" +"13" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2]" "1893.44385" "4.55619574" "0.2139774" "0.0279198289" "0.5974499" "328" "0.6059947" "8bf796f1-f7cf-4df5-afbc-979b0d95a383" "00ce759f-d1f9-492e-89f7-b7400a34c72d" "da9d76f5-a2af-4fd1-89e1-c8426ad16980" +"13" "Glucose, 2-amino-2-deoxy- (5TMS) MP" "Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--3]" "1899.495" "1.49494946" "0.295577049" "0.03858825" "0.46095717" "183" "0.5219953" "754097ce-c7df-40cb-bec1-ba8b0fad83f8" "2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6" "539fe164-0ea9-4509-bf37-fc9bc8073646" +"13" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]" "1901.63" "3.63" "0.298371822" "0.04895468" "0.626506031" "156" "0.6550603" "27d4dcdd-d351-4976-8ef9-76a0cc53f631" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"13" "Galactose_3_5TMS" "Galactose_3_5TMS [A190022-ambient-na-1]" "1896.3114" "1.68858171" "0.3004605" "0.045287136" "0.37542662" "110" "0.479125" "ef78eeb1-ec7f-453d-90bd-cd1bf3b04153" "f01236e3-4d1e-493a-bd99-3aca2801f86e" "17441428-6e9c-4caf-84d5-561b494df795" +"13" "Erythrose-4-phosphate (1MEOX) (4TMS) MP" "Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]" "1895.98438" "2.01558065" "0.303167731" "0.03795032" "0.484560579" "204" "0.5354268" "85927200-53a4-492a-ad57-0a7b1d8a6e85" "d4f07f67-d45b-43b6-bd4c-d08708d1a7ad" "2665f816-5c52-45ed-901e-4481cf048257" +"14" "" "no results" "" "" "" "" "" "" "" "" "" "" +"15" "" "no results" "" "" "" "" "" "" "" "" "" "" +"16" "" "no results" "" "" "" "" "" "" "" "" "" "" +"17" "" "no results" "" "" "" "" "" "" "" "" "" "" +"18" "Allantoin (5TMS)" "Allantoin (5TMS) [A188009-ambient-na-5]" "1896.99829" "1.001709" "0.209903836" "0.0601583831" "0.8103448" "94" "0.783262" "817f2a03-9df5-46e3-973c-b2a9675109cf" "a999f0d6-0285-41d9-a6ba-b705987b663c" "65bb54d2-6bf7-4a53-aa22-8abf71240005" +"18" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1]" "1893.44385" "4.55619574" "0.240307823" "0.0475017" "0.85915494" "183" "0.7903839" "2b364030-9fa7-4066-b685-52d7946110a6" "00ce759f-d1f9-492e-89f7-b7400a34c72d" "da9d76f5-a2af-4fd1-89e1-c8426ad16980" +"18" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--6]" "1902.42212" "4.422119" "0.266967148" "0.0622020029" "0.847826064" "117" "0.813898" "6e056b61-4da9-46e3-970b-680a22e4afd0" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"18" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-12]" "1899.05493" "1.054953" "0.268232971" "0.0625764355" "0.846715331" "116" "0.813089132" "833ab58c-a8fa-4389-8b42-95e618cafb91" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"18" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]" "1901.63" "3.63" "0.280021936" "0.06640628" "0.8267717" "105" "0.794855952" "27d4dcdd-d351-4976-8ef9-76a0cc53f631" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"18" "Idose (1MEOX) (5TMS) BP" "Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]" "1897.25439" "0.745605469" "0.289705932" "0.063654" "0.867132843" "124" "0.835505962" "d00de57d-6fab-49d0-9aee-25e259da9180" "ab025068-f464-4bc6-9c92-994c29387db2" "6f4e926f-d7ef-47b6-a52c-91ff88ca567a" +"18" "Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP" "Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-3]" "1902.77417" "4.77417" "0.452285469" "0.08009617" "0.8865248" "125" "0.8606896" "6754fc3e-ad28-4576-b723-60aa4fa0790b" "87e988c4-f26c-4e03-9a40-1b0c0b36ca67" "163bf790-e995-46a9-8059-446172ddca0f" +"18" "Glucose, 2-amino-2-deoxy- (5TMS) MP" "Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--2]" "1899.495" "1.49494946" "0.4736493" "0.0596764" "0.8947368" "238" "0.8278728" "4c89b294-311e-4e11-8af3-8e80b969109f" "2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6" "539fe164-0ea9-4509-bf37-fc9bc8073646" +"19" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-26]" "1899.05493" "1.054953" "0.189724684" "0.0268077236" "0.6041667" "319" "0.6153477" "28f50103-c931-4a74-b5d2-1a77ac420ea5" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"19" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--17]" "1902.42212" "4.422119" "0.195334315" "0.031528838" "0.468193382" "184" "0.5269175" "1f3b3037-bb9d-45fa-9a9c-70cc299da470" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"19" "Idose (1MEOX) (5TMS) BP" "Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]" "1897.25439" "0.745605469" "0.205342725" "0.0421646647" "0.4848485" "112" "0.546345532" "d00de57d-6fab-49d0-9aee-25e259da9180" "ab025068-f464-4bc6-9c92-994c29387db2" "6f4e926f-d7ef-47b6-a52c-91ff88ca567a" +"19" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2]" "1893.44385" "4.55619574" "0.221429184" "0.02832454" "0.614130437" "339" "0.61901623" "8bf796f1-f7cf-4df5-afbc-979b0d95a383" "00ce759f-d1f9-492e-89f7-b7400a34c72d" "da9d76f5-a2af-4fd1-89e1-c8426ad16980" +"19" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]" "1901.63" "3.63" "0.293066233" "0.04851748" "0.646586359" "161" "0.6735261" "27d4dcdd-d351-4976-8ef9-76a0cc53f631" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"19" "Glucose, 2-amino-2-deoxy- (5TMS) MP" "Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--3]" "1899.495" "1.49494946" "0.294312984" "0.0385056473" "0.473551631" "188" "0.530448139" "754097ce-c7df-40cb-bec1-ba8b0fad83f8" "2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6" "539fe164-0ea9-4509-bf37-fc9bc8073646" +"19" "Erythrose-4-phosphate (1MEOX) (4TMS) MP" "Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]" "1895.98438" "2.01558065" "0.2977491" "0.03747635" "0.5070755" "215" "0.5523996" "85927200-53a4-492a-ad57-0a7b1d8a6e85" "d4f07f67-d45b-43b6-bd4c-d08708d1a7ad" "2665f816-5c52-45ed-901e-4481cf048257" +"19" "Allantoin (5TMS)" "Allantoin (5TMS) [A188009-ambient-na-6]" "1896.99829" "1.001709" "0.303958982" "0.04892216" "0.6062992" "154" "0.6474817" "063fa226-ed62-4d9f-9d5c-ee52c0974e55" "a999f0d6-0285-41d9-a6ba-b705987b663c" "65bb54d2-6bf7-4a53-aa22-8abf71240005" +"20" "" "no results" "" "" "" "" "" "" "" "" "" "" +"21" "" "no results" "" "" "" "" "" "" "" "" "" "" +"22" "" "no results" "" "" "" "" "" "" "" "" "" "" +"23" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2]" "1893.44385" "4.55619574" "0.31787312" "0.0340916663" "0.892138958" "488" "0.8194986" "8bf796f1-f7cf-4df5-afbc-979b0d95a383" "00ce759f-d1f9-492e-89f7-b7400a34c72d" "da9d76f5-a2af-4fd1-89e1-c8426ad16980" +"23" "Allantoin (5TMS)" "Allantoin (5TMS) [A188009-ambient-na-5]" "1896.99829" "1.001709" "0.40171" "0.07521893" "0.8239437" "117" "0.8287425" "817f2a03-9df5-46e3-973c-b2a9675109cf" "a999f0d6-0285-41d9-a6ba-b705987b663c" "65bb54d2-6bf7-4a53-aa22-8abf71240005" +"23" "Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP" "Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-5]" "1902.77417" "4.77417" "0.4068263" "0.0493567176" "0.832335353" "278" "0.7741276" "7e14465a-7065-490c-9e50-e625c1c14f4d" "87e988c4-f26c-4e03-9a40-1b0c0b36ca67" "163bf790-e995-46a9-8059-446172ddca0f" +"23" "Erythrose-4-phosphate (1MEOX) (4TMS) MP" "Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]" "1895.98438" "2.01558065" "0.412308335" "0.0445760936" "0.8578313" "356" "0.789270163" "85927200-53a4-492a-ad57-0a7b1d8a6e85" "d4f07f67-d45b-43b6-bd4c-d08708d1a7ad" "2665f816-5c52-45ed-901e-4481cf048257" +"23" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--6]" "1902.42212" "4.422119" "0.412312329" "0.073175855" "0.77922076" "120" "0.7812011" "6e056b61-4da9-46e3-970b-680a22e4afd0" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"23" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-12]" "1899.05493" "1.054953" "0.413312733" "0.0737450048" "0.7697368" "117" "0.7728186" "833ab58c-a8fa-4389-8b42-95e618cafb91" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"23" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]" "1901.63" "3.63" "0.424154133" "0.07648792" "0.7724138" "112" "0.7785659" "27d4dcdd-d351-4976-8ef9-76a0cc53f631" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"23" "Idose (1MEOX) (5TMS) BP" "Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]" "1897.25439" "0.745605469" "0.43131122" "0.07297143" "0.820987642" "133" "0.819381952" "d00de57d-6fab-49d0-9aee-25e259da9180" "ab025068-f464-4bc6-9c92-994c29387db2" "6f4e926f-d7ef-47b6-a52c-91ff88ca567a" +"23" "Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS)" "Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) [A189024-ambient-na-2]" "1897.83862" "0.161383286" "0.437627643" "0.0495146" "0.8347339" "298" "0.7703705" "c1d0193b-0442-41fe-aab0-fc2438624170" "151fe4e1-8ae4-43fc-aa1f-cf6e2a62b7ff" "471f9ab0-1cf5-40d3-ba88-edc2458d3242" +"24" "Galactose_3_5TMS" "Galactose_3_5TMS [A190022-ambient-na-1]" "1896.3114" "1.68858171" "0.232288077" "0.0416352376" "0.5074627" "136" "0.5617198" "ef78eeb1-ec7f-453d-90bd-cd1bf3b04153" "f01236e3-4d1e-493a-bd99-3aca2801f86e" "17441428-6e9c-4caf-84d5-561b494df795" +"24" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--2]" "1902.42212" "4.422119" "0.235254377" "0.03180954" "0.716129" "333" "0.6976916" "0bfc9541-70d5-4d50-89c4-351a87971133" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"24" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-20]" "1899.05493" "1.054953" "0.239975646" "0.0519264452" "0.606741548" "108" "0.65231514" "8d439b60-424f-46f7-b996-c0c2114f797e" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"24" "Idose (1MEOX) (5TMS) BP" "Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]" "1897.25439" "0.745605469" "0.2622103" "0.0521268174" "0.55440414" "107" "0.6185626" "d00de57d-6fab-49d0-9aee-25e259da9180" "ab025068-f464-4bc6-9c92-994c29387db2" "6f4e926f-d7ef-47b6-a52c-91ff88ca567a" +"24" "Glucose, 2-amino-2-deoxy- (5TMS) MP" "Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--8]" "1899.495" "1.49494946" "0.2700426" "0.04423608" "0.510869563" "141" "0.560991943" "11e07008-ff9d-4d76-9b09-590beaa90f22" "2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6" "539fe164-0ea9-4509-bf37-fc9bc8073646" +"24" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2]" "1893.44385" "4.55619574" "0.286982745" "0.03230439" "0.7381818" "406" "0.701555133" "8bf796f1-f7cf-4df5-afbc-979b0d95a383" "00ce759f-d1f9-492e-89f7-b7400a34c72d" "da9d76f5-a2af-4fd1-89e1-c8426ad16980" +"24" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-7]" "1901.63" "3.63" "0.3181354" "0.0596203469" "0.798882663" "143" "0.799955" "6c360eba-d726-44d9-a666-d0695d8448cf" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"24" "Erythrose-4-phosphate (1MEOX) (4TMS) MP" "Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]" "1895.98438" "2.01558065" "0.35163945" "0.0409691334" "0.6587112" "276" "0.648871064" "85927200-53a4-492a-ad57-0a7b1d8a6e85" "d4f07f67-d45b-43b6-bd4c-d08708d1a7ad" "2665f816-5c52-45ed-901e-4481cf048257" +"25" "" "no results" "" "" "" "" "" "" "" "" "" "" +"26" "Galactose_3_5TMS" "Galactose_3_5TMS [A190022-ambient-na-1]" "1896.3114" "1.68858171" "0.19449544" "0.03802713" "0.583643138" "157" "0.614511251" "ef78eeb1-ec7f-453d-90bd-cd1bf3b04153" "f01236e3-4d1e-493a-bd99-3aca2801f86e" "17441428-6e9c-4caf-84d5-561b494df795" +"26" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--17]" "1902.42212" "4.422119" "0.3217005" "0.0406170674" "0.6871795" "268" "0.670606434" "1f3b3037-bb9d-45fa-9a9c-70cc299da470" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"26" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-34]" "1899.05493" "1.054953" "0.344280958" "0.0430808775" "0.6792453" "252" "0.6687114" "8dee81a1-8d98-4a73-b55d-9de42f10e190" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"26" "Idose (1MEOX) (5TMS) BP" "Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]" "1897.25439" "0.745605469" "0.395884931" "0.06784772" "0.4883721" "84" "0.5683281" "d00de57d-6fab-49d0-9aee-25e259da9180" "ab025068-f464-4bc6-9c92-994c29387db2" "6f4e926f-d7ef-47b6-a52c-91ff88ca567a" +"26" "Glucose, 2-amino-2-deoxy- (5TMS) MP" "Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--3]" "1899.495" "1.49494946" "0.427320033" "0.04681223" "0.6769231" "264" "0.659248" "754097ce-c7df-40cb-bec1-ba8b0fad83f8" "2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6" "539fe164-0ea9-4509-bf37-fc9bc8073646" +"26" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1]" "1893.44385" "4.55619574" "0.427679241" "0.06071977" "0.5301724" "123" "0.5829808" "2b364030-9fa7-4066-b685-52d7946110a6" "00ce759f-d1f9-492e-89f7-b7400a34c72d" "da9d76f5-a2af-4fd1-89e1-c8426ad16980" +"26" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]" "1901.63" "3.63" "0.465603054" "0.07114003" "0.6576087" "121" "0.69967103" "27d4dcdd-d351-4976-8ef9-76a0cc53f631" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"26" "Allantoin (5TMS)" "Allantoin (5TMS) [A188009-ambient-na-3]" "1896.99829" "1.001709" "0.465666384" "0.0664371848" "0.592417061" "125" "0.644419968" "8216bdb2-7a7d-440c-95eb-7e63f8e8c502" "a999f0d6-0285-41d9-a6ba-b705987b663c" "65bb54d2-6bf7-4a53-aa22-8abf71240005" +"27" "" "no results" "" "" "" "" "" "" "" "" "" "" +"28" "" "no results" "" "" "" "" "" "" "" "" "" "" +"29" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-13]" "1899.05493" "1.054953" "0.09931051" "0.03675817" "0.8707483" "128" "0.838178635" "3077498f-10ce-4b5c-ba6a-9b6f439e8248" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"29" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--7]" "1902.42212" "4.422119" "0.421677" "0.06322134" "0.890995264" "188" "0.8402361" "39e48209-b3a4-41cf-b83d-78d92a054d12" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"30" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-2]" "1899.05493" "1.054953" "0.2612175" "0.05961526" "0.877551" "129" "0.8724958" "34a5b91e-e473-4ed6-9a40-067e0cd944f9" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"30" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--2]" "1902.42212" "4.422119" "0.308447272" "0.0369433463" "0.8960177" "405" "0.826731861" "0bfc9541-70d5-4d50-89c4-351a87971133" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"30" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-7]" "1901.63" "3.63" "0.31029287" "0.07687874" "0.8857143" "93" "0.8900069" "6c360eba-d726-44d9-a666-d0695d8448cf" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"30" "Idose (1MEOX) (5TMS) BP" "Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]" "1897.25439" "0.745605469" "0.328630984" "0.0649093" "0.8397436" "131" "0.8301488" "d00de57d-6fab-49d0-9aee-25e259da9180" "ab025068-f464-4bc6-9c92-994c29387db2" "6f4e926f-d7ef-47b6-a52c-91ff88ca567a" +"30" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1]" "1893.44385" "4.55619574" "0.3761082" "0.0575649925" "0.845815" "192" "0.810805559" "2b364030-9fa7-4066-b685-52d7946110a6" "00ce759f-d1f9-492e-89f7-b7400a34c72d" "da9d76f5-a2af-4fd1-89e1-c8426ad16980" +"30" "Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS)" "Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) [A189024-ambient-na-2]" "1897.83862" "0.161383286" "0.3884204" "0.04664788" "0.8627451" "308" "0.7934234" "c1d0193b-0442-41fe-aab0-fc2438624170" "151fe4e1-8ae4-43fc-aa1f-cf6e2a62b7ff" "471f9ab0-1cf5-40d3-ba88-edc2458d3242" +"30" "Allantoin (5TMS)" "Allantoin (5TMS) [A188009-ambient-na-4]" "1896.99829" "1.001709" "0.3937276" "0.0530314967" "0.85" "238" "0.7980373" "d943c34e-3a28-43a2-9cbc-a05ab6a7a506" "a999f0d6-0285-41d9-a6ba-b705987b663c" "65bb54d2-6bf7-4a53-aa22-8abf71240005" +"30" "Glucose, 2-amino-2-deoxy- (5TMS) MP" "Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--3]" "1899.495" "1.49494946" "0.412831277" "0.04613021" "0.873711348" "339" "0.8028878" "754097ce-c7df-40cb-bec1-ba8b0fad83f8" "2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6" "539fe164-0ea9-4509-bf37-fc9bc8073646" +"31" "" "no results" "" "" "" "" "" "" "" "" "" "" +"32" "Galactose_3_5TMS" "Galactose_3_5TMS [A190022-ambient-na-1]" "1896.3114" "1.68858171" "0.285083026" "0.0468289033" "0.8923077" "232" "0.838121355" "ef78eeb1-ec7f-453d-90bd-cd1bf3b04153" "f01236e3-4d1e-493a-bd99-3aca2801f86e" "17441428-6e9c-4caf-84d5-561b494df795" +"33" "" "no results" "" "" "" "" "" "" "" "" "" "" +"34" "" "no results" "" "" "" "" "" "" "" "" "" "" +"35" "" "no results" "" "" "" "" "" "" "" "" "" "" +"36" "" "no results" "" "" "" "" "" "" "" "" "" "" +"37" "" "no results" "" "" "" "" "" "" "" "" "" "" +"38" "" "no results" "" "" "" "" "" "" "" "" "" "" +"39" "" "no results" "" "" "" "" "" "" "" "" "" "" +"40" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--6]" "1902.42212" "4.422119" "0.277911574" "0.06256395" "0.732394338" "104" "0.729044855" "6e056b61-4da9-46e3-970b-680a22e4afd0" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"40" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-12]" "1899.05493" "1.054953" "0.278482944" "0.06262823" "0.7394366" "105" "0.736245036" "833ab58c-a8fa-4389-8b42-95e618cafb91" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"40" "Idose (1MEOX) (5TMS) BP" "Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]" "1897.25439" "0.745605469" "0.280440927" "0.0621944554" "0.737931" "107" "0.732707858" "d00de57d-6fab-49d0-9aee-25e259da9180" "ab025068-f464-4bc6-9c92-994c29387db2" "6f4e926f-d7ef-47b6-a52c-91ff88ca567a" +"40" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]" "1901.63" "3.63" "0.2874546" "0.0645446256" "0.768115938" "106" "0.7676177" "27d4dcdd-d351-4976-8ef9-76a0cc53f631" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"40" "Allantoin (5TMS)" "Allantoin (5TMS) [A188009-ambient-na-5]" "1896.99829" "1.001709" "0.2895849" "0.06674693" "0.77692306" "101" "0.7805435" "817f2a03-9df5-46e3-973c-b2a9675109cf" "a999f0d6-0285-41d9-a6ba-b705987b663c" "65bb54d2-6bf7-4a53-aa22-8abf71240005" +"40" "Erythrose-4-phosphate (1MEOX) (4TMS) MP" "Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]" "1895.98438" "2.01558065" "0.2977326" "0.0378339365" "0.8798077" "366" "0.810132563" "85927200-53a4-492a-ad57-0a7b1d8a6e85" "d4f07f67-d45b-43b6-bd4c-d08708d1a7ad" "2665f816-5c52-45ed-901e-4481cf048257" +"40" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1]" "1893.44385" "4.55619574" "0.297866017" "0.0522753857" "0.788990855" "172" "0.7474291" "2b364030-9fa7-4066-b685-52d7946110a6" "00ce759f-d1f9-492e-89f7-b7400a34c72d" "da9d76f5-a2af-4fd1-89e1-c8426ad16980" +"40" "Glucose, 2-amino-2-deoxy- (5TMS) MP" "Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--3]" "1899.495" "1.49494946" "0.3113892" "0.0400636867" "0.8685567" "337" "0.798404" "754097ce-c7df-40cb-bec1-ba8b0fad83f8" "2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6" "539fe164-0ea9-4509-bf37-fc9bc8073646" +"40" "Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS)" "Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) [A189024-ambient-na-2]" "1897.83862" "0.161383286" "0.3266352" "0.042777203" "0.857142866" "306" "0.7886923" "c1d0193b-0442-41fe-aab0-fc2438624170" "151fe4e1-8ae4-43fc-aa1f-cf6e2a62b7ff" "471f9ab0-1cf5-40d3-ba88-edc2458d3242" +"41" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-2]" "1899.05493" "1.054953" "0.274106264" "0.0659613" "0.880952358" "111" "0.8493862" "34a5b91e-e473-4ed6-9a40-067e0cd944f9" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"41" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--4]" "1902.42212" "4.422119" "0.3795422" "0.0640559047" "0.8972973" "166" "0.846152842" "aa553c8b-f188-48eb-ae82-5d7769781ff3" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"41" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-7]" "1901.63" "3.63" "0.388783872" "0.09984397" "0.8076923" "63" "0.7976193" "6c360eba-d726-44d9-a666-d0695d8448cf" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"41" "Idose (1MEOX) (5TMS) BP" "Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]" "1897.25439" "0.745605469" "0.411971271" "0.07755114" "0.8540146" "117" "0.807369" "d00de57d-6fab-49d0-9aee-25e259da9180" "ab025068-f464-4bc6-9c92-994c29387db2" "6f4e926f-d7ef-47b6-a52c-91ff88ca567a" +"42" "" "no results" "" "" "" "" "" "" "" "" "" "" +"43" "" "no results" "" "" "" "" "" "" "" "" "" "" +"44" "Hexadecenoic acid methyl ester, 9-(Z)-, n-" "Hexadecenoic acid methyl ester, 9-(Z)-, n- [A190014-ambient-n--1]" "1897.67859" "0.321411133" "0.496792018" "0.0564319454" "0.8076923" "252" "0.7531352" "1ac5af55-f8bc-49fd-9808-23a0722c0288" "75683e89-302c-4280-a15e-e1187cd75ceb" "75683e89-302c-4280-a15e-e1187cd75ceb" +"45" "Allantoin (5TMS)" "Allantoin (5TMS) [A188009-ambient-na-5]" "1896.99829" "1.001709" "0.240036309" "0.0654703155" "0.8660714" "97" "0.817842841" "817f2a03-9df5-46e3-973c-b2a9675109cf" "a999f0d6-0285-41d9-a6ba-b705987b663c" "65bb54d2-6bf7-4a53-aa22-8abf71240005" +"45" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--6]" "1902.42212" "4.422119" "0.295640856" "0.06642703" "0.8955224" "120" "0.846885443" "6e056b61-4da9-46e3-970b-680a22e4afd0" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"45" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-12]" "1899.05493" "1.054953" "0.2960842" "0.06672626" "0.8947368" "119" "0.8462343" "833ab58c-a8fa-4389-8b42-95e618cafb91" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"45" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]" "1901.63" "3.63" "0.30949235" "0.07036958" "0.896" "112" "0.8524104" "27d4dcdd-d351-4976-8ef9-76a0cc53f631" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"45" "Idose (1MEOX) (5TMS) BP" "Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]" "1897.25439" "0.745605469" "0.321015328" "0.0684569553" "0.8978102" "123" "0.8487915" "d00de57d-6fab-49d0-9aee-25e259da9180" "ab025068-f464-4bc6-9c92-994c29387db2" "6f4e926f-d7ef-47b6-a52c-91ff88ca567a" +"46" "" "no results" "" "" "" "" "" "" "" "" "" "" +"47" "" "no results" "" "" "" "" "" "" "" "" "" "" +"48" "" "no results" "" "" "" "" "" "" "" "" "" "" +"49" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]" "1901.63" "3.63" "0.339354962" "0.06794906" "0.789115667" "116" "0.7937466" "27d4dcdd-d351-4976-8ef9-76a0cc53f631" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"49" "Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP" "Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-9]" "1902.77417" "4.77417" "0.3519312" "0.0481179468" "0.858552635" "261" "0.8186131" "8bbd7202-8794-4486-8b16-61d8dff4c5bd" "87e988c4-f26c-4e03-9a40-1b0c0b36ca67" "163bf790-e995-46a9-8059-446172ddca0f" +"49" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-1]" "1899.05493" "1.054953" "0.359753639" "0.040576715" "0.8741419" "382" "0.809872568" "e62d396e-0d3a-4414-88f0-021d5142f09b" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"49" "Erythrose-4-phosphate (1MEOX) (4TMS) MP" "Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]" "1895.98438" "2.01558065" "0.360862046" "0.04160232" "0.8633093" "360" "0.797326" "85927200-53a4-492a-ad57-0a7b1d8a6e85" "d4f07f67-d45b-43b6-bd4c-d08708d1a7ad" "2665f816-5c52-45ed-901e-4481cf048257" +"49" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--9]" "1902.42212" "4.422119" "0.369685978" "0.0597649142" "0.845410645" "175" "0.8303501" "c1226b8e-944e-4d32-ae01-8a9d12465d34" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"49" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1]" "1893.44385" "4.55619574" "0.373405039" "0.0552105457" "0.8897959" "218" "0.871291757" "2b364030-9fa7-4066-b685-52d7946110a6" "00ce759f-d1f9-492e-89f7-b7400a34c72d" "da9d76f5-a2af-4fd1-89e1-c8426ad16980" +"49" "Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS)" "Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) [A189024-ambient-na-2]" "1897.83862" "0.161383286" "0.381997973" "0.04606746" "0.844444454" "304" "0.7836719" "c1d0193b-0442-41fe-aab0-fc2438624170" "151fe4e1-8ae4-43fc-aa1f-cf6e2a62b7ff" "471f9ab0-1cf5-40d3-ba88-edc2458d3242" +"49" "Glucose, 2-amino-2-deoxy- (5TMS) MP" "Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--3]" "1899.495" "1.49494946" "0.41416198" "0.0457932577" "0.86835444" "343" "0.810132265" "754097ce-c7df-40cb-bec1-ba8b0fad83f8" "2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6" "539fe164-0ea9-4509-bf37-fc9bc8073646" +"49" "Allantoin (5TMS)" "Allantoin (5TMS) [A188009-ambient-na-4]" "1896.99829" "1.001709" "0.456007272" "0.0551366322" "0.8933333" "268" "0.8647887" "d943c34e-3a28-43a2-9cbc-a05ab6a7a506" "a999f0d6-0285-41d9-a6ba-b705987b663c" "65bb54d2-6bf7-4a53-aa22-8abf71240005" +"50" "" "no results" "" "" "" "" "" "" "" "" "" "" +"51" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]" "1901.63" "3.63" "0.123899154" "0.04382828" "0.8914729" "115" "0.859087646" "27d4dcdd-d351-4976-8ef9-76a0cc53f631" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"51" "Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP" "Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-3]" "1902.77417" "4.77417" "0.335227549" "0.0710001141" "0.864661634" "115" "0.820953369" "6754fc3e-ad28-4576-b723-60aa4fa0790b" "87e988c4-f26c-4e03-9a40-1b0c0b36ca67" "163bf790-e995-46a9-8059-446172ddca0f" +"52" "" "no results" "" "" "" "" "" "" "" "" "" "" +"53" "" "no results" "" "" "" "" "" "" "" "" "" "" +"54" "" "no results" "" "" "" "" "" "" "" "" "" "" +"55" "" "no results" "" "" "" "" "" "" "" "" "" "" +"56" "" "no results" "" "" "" "" "" "" "" "" "" "" +"57" "Galactose_3_5TMS" "Galactose_3_5TMS [A190022-ambient-na-1]" "1896.3114" "1.68858171" "0.3086605" "0.0472080037" "0.8050541" "223" "0.7846002" "ef78eeb1-ec7f-453d-90bd-cd1bf3b04153" "f01236e3-4d1e-493a-bd99-3aca2801f86e" "17441428-6e9c-4caf-84d5-561b494df795" +"57" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-2]" "1899.05493" "1.054953" "0.432055831" "0.0723674" "0.8242424" "136" "0.8337416" "34a5b91e-e473-4ed6-9a40-067e0cd944f9" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"57" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--8]" "1902.42212" "4.422119" "0.440757215" "0.0556150451" "0.8245614" "235" "0.8042714" "9c570b75-fe0c-43b8-9311-7b8af17dd55b" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"57" "Glucose, 2-amino-2-deoxy- (5TMS) MP" "Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--8]" "1899.495" "1.49494946" "0.482367963" "0.0575781539" "0.824742258" "240" "0.802868068" "11e07008-ff9d-4d76-9b09-590beaa90f22" "2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6" "539fe164-0ea9-4509-bf37-fc9bc8073646" +"57" "Idose (1MEOX) (5TMS) BP" "Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]" "1897.25439" "0.745605469" "0.494594038" "0.07413156" "0.8333333" "150" "0.839251935" "d00de57d-6fab-49d0-9aee-25e259da9180" "ab025068-f464-4bc6-9c92-994c29387db2" "6f4e926f-d7ef-47b6-a52c-91ff88ca567a" +"58" "" "no results" "" "" "" "" "" "" "" "" "" "" +"59" "" "no results" "" "" "" "" "" "" "" "" "" "" +"60" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-18]" "1899.05493" "1.054953" "0.17318368" "0.06273749" "0.852272749" "75" "0.8504949" "3468acbd-3fed-489b-b93d-b3c9beab9f82" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"60" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-7]" "1901.63" "3.63" "0.175843075" "0.0643232837" "0.8235294" "70" "0.8236748" "6c360eba-d726-44d9-a666-d0695d8448cf" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"60" "Idose (1MEOX) (5TMS) BP" "Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]" "1897.25439" "0.745605469" "0.185437113" "0.05092667" "0.853146851" "122" "0.8227301" "d00de57d-6fab-49d0-9aee-25e259da9180" "ab025068-f464-4bc6-9c92-994c29387db2" "6f4e926f-d7ef-47b6-a52c-91ff88ca567a" +"60" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--9]" "1902.42212" "4.422119" "0.185893178" "0.0448291861" "0.854054034" "158" "0.802647948" "c1226b8e-944e-4d32-ae01-8a9d12465d34" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"60" "Allantoin (5TMS)" "Allantoin (5TMS) [A188009-ambient-na-5]" "1896.99829" "1.001709" "0.2467115" "0.0623315349" "0.8976378" "114" "0.88253355" "817f2a03-9df5-46e3-973c-b2a9675109cf" "a999f0d6-0285-41d9-a6ba-b705987b663c" "65bb54d2-6bf7-4a53-aa22-8abf71240005" +"60" "Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP" "Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-9]" "1902.77417" "4.77417" "0.2950538" "0.04510935" "0.8965517" "260" "0.8291562" "8bbd7202-8794-4486-8b16-61d8dff4c5bd" "87e988c4-f26c-4e03-9a40-1b0c0b36ca67" "163bf790-e995-46a9-8059-446172ddca0f" +"60" "Glucose, 2-amino-2-deoxy- (5TMS) MP" "Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--2]" "1899.495" "1.49494946" "0.365909427" "0.052255787" "0.8955224" "240" "0.833884954" "4c89b294-311e-4e11-8af3-8e80b969109f" "2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6" "539fe164-0ea9-4509-bf37-fc9bc8073646" +"61" "" "no results" "" "" "" "" "" "" "" "" "" "" +"62" "" "no results" "" "" "" "" "" "" "" "" "" "" +"63" "" "no results" "" "" "" "" "" "" "" "" "" "" +"64" "" "no results" "" "" "" "" "" "" "" "" "" "" +"65" "" "no results" "" "" "" "" "" "" "" "" "" "" +"66" "" "no results" "" "" "" "" "" "" "" "" "" "" +"67" "" "no results" "" "" "" "" "" "" "" "" "" "" +"68" "" "no results" "" "" "" "" "" "" "" "" "" "" +"69" "" "no results" "" "" "" "" "" "" "" "" "" "" +"70" "" "no results" "" "" "" "" "" "" "" "" "" "" +"71" "" "no results" "" "" "" "" "" "" "" "" "" "" +"72" "" "no results" "" "" "" "" "" "" "" "" "" "" +"73" "" "no results" "" "" "" "" "" "" "" "" "" "" +"74" "" "no results" "" "" "" "" "" "" "" "" "" "" +"75" "" "no results" "" "" "" "" "" "" "" "" "" "" +"76" "Hexadecenoic acid methyl ester, 9-(Z)-, n-" "Hexadecenoic acid methyl ester, 9-(Z)-, n- [A190014-ambient-n--3]" "1897.67859" "0.321411133" "0.4841707" "0.070833" "0.834196866" "161" "0.787648559" "2e42e393-8070-47b8-a933-d3c41043d785" "75683e89-302c-4280-a15e-e1187cd75ceb" "75683e89-302c-4280-a15e-e1187cd75ceb" +"77" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-18]" "1899.05493" "1.054953" "0.2844056" "0.07994458" "0.8876405" "79" "0.883293" "3468acbd-3fed-489b-b93d-b3c9beab9f82" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"78" "" "no results" "" "" "" "" "" "" "" "" "" "" +"79" "" "no results" "" "" "" "" "" "" "" "" "" "" +"80" "" "no results" "" "" "" "" "" "" "" "" "" "" +"81" "" "no results" "" "" "" "" "" "" "" "" "" "" +"82" "" "no results" "" "" "" "" "" "" "" "" "" "" +"83" "" "no results" "" "" "" "" "" "" "" "" "" "" +"84" "" "no results" "" "" "" "" "" "" "" "" "" "" +"85" "" "no results" "" "" "" "" "" "" "" "" "" "" +"86" "" "no results" "" "" "" "" "" "" "" "" "" "" +"87" "" "no results" "" "" "" "" "" "" "" "" "" "" +"88" "" "no results" "" "" "" "" "" "" "" "" "" "" +"89" "" "no results" "" "" "" "" "" "" "" "" "" "" +"90" "" "no results" "" "" "" "" "" "" "" "" "" "" +"91" "" "no results" "" "" "" "" "" "" "" "" "" "" +"92" "" "no results" "" "" "" "" "" "" "" "" "" "" +"93" "" "no results" "" "" "" "" "" "" "" "" "" "" +"94" "" "no results" "" "" "" "" "" "" "" "" "" "" +"95" "" "no results" "" "" "" "" "" "" "" "" "" "" +"96" "Nonadecane" "Nonadecane [A190001-ambient-n--1]" "1900" "2" "0.08678086" "0.0508967042" "0.477611929" "32" "0.5542277" "44b956d8-a487-4269-baee-49e6ba5658c3" "5dff1f48-853a-4ce2-852c-81c871ef1da6" "5dff1f48-853a-4ce2-852c-81c871ef1da6" +"97" "" "no results" "" "" "" "" "" "" "" "" "" "" +"98" "" "no results" "" "" "" "" "" "" "" "" "" "" +"99" "" "no results" "" "" "" "" "" "" "" "" "" "" +"100" "" "no results" "" "" "" "" "" "" "" "" "" "" +"101" "" "no results" "" "" "" "" "" "" "" "" "" "" +"102" "" "no results" "" "" "" "" "" "" "" "" "" "" +"103" "" "no results" "" "" "" "" "" "" "" "" "" "" +"104" "" "no results" "" "" "" "" "" "" "" "" "" "" +"105" "" "no results" "" "" "" "" "" "" "" "" "" "" +"106" "Nonadecane" "Nonadecane [A190001-ambient-n--1]" "1900" "2" "0.08444913" "0.0502082668" "0.477611929" "32" "0.5542277" "44b956d8-a487-4269-baee-49e6ba5658c3" "5dff1f48-853a-4ce2-852c-81c871ef1da6" "5dff1f48-853a-4ce2-852c-81c871ef1da6" +"107" "Nonadecane" "Nonadecane [A190001-ambient-n--1]" "1900" "2" "0.09447143" "0.0523287952" "0.5072464" "35" "0.5783457" "44b956d8-a487-4269-baee-49e6ba5658c3" "5dff1f48-853a-4ce2-852c-81c871ef1da6" "5dff1f48-853a-4ce2-852c-81c871ef1da6" +"108" "" "no results" "" "" "" "" "" "" "" "" "" "" +"109" "" "no results" "" "" "" "" "" "" "" "" "" "" +"110" "" "no results" "" "" "" "" "" "" "" "" "" "" +"111" "" "no results" "" "" "" "" "" "" "" "" "" "" +"112" "Nonadecane" "Nonadecane [A190001-ambient-n--1]" "1900" "2" "0.0940891653" "0.0529965349" "0.522388041" "35" "0.5863345" "44b956d8-a487-4269-baee-49e6ba5658c3" "5dff1f48-853a-4ce2-852c-81c871ef1da6" "5dff1f48-853a-4ce2-852c-81c871ef1da6" +"113" "" "no results" "" "" "" "" "" "" "" "" "" "" +"114" "" "no results" "" "" "" "" "" "" "" "" "" "" +"115" "" "no results" "" "" "" "" "" "" "" "" "" "" +"116" "" "no results" "" "" "" "" "" "" "" "" "" "" +"117" "" "no results" "" "" "" "" "" "" "" "" "" "" +"118" "" "no results" "" "" "" "" "" "" "" "" "" "" +"119" "" "no results" "" "" "" "" "" "" "" "" "" "" +"120" "Nonadecane" "Nonadecane [A190001-ambient-n--1]" "1900" "2" "0.092078425" "0.05282288" "0.545454562" "36" "0.6008149" "44b956d8-a487-4269-baee-49e6ba5658c3" "5dff1f48-853a-4ce2-852c-81c871ef1da6" "5dff1f48-853a-4ce2-852c-81c871ef1da6" +"121" "" "no results" "" "" "" "" "" "" "" "" "" "" +"122" "" "no results" "" "" "" "" "" "" "" "" "" "" +"123" "" "no results" "" "" "" "" "" "" "" "" "" "" +"124" "Nonadecane" "Nonadecane [A190001-ambient-n--1]" "1900" "2" "0.07481606" "0.05036009" "0.5423729" "32" "0.5744617" "44b956d8-a487-4269-baee-49e6ba5658c3" "5dff1f48-853a-4ce2-852c-81c871ef1da6" "5dff1f48-853a-4ce2-852c-81c871ef1da6" +"125" "" "no results" "" "" "" "" "" "" "" "" "" "" +"126" "Nonadecane" "Nonadecane [A190001-ambient-n--1]" "1900" "2" "0.09435291" "0.05307076" "0.5671642" "38" "0.6182873" "44b956d8-a487-4269-baee-49e6ba5658c3" "5dff1f48-853a-4ce2-852c-81c871ef1da6" "5dff1f48-853a-4ce2-852c-81c871ef1da6" +"127" "" "no results" "" "" "" "" "" "" "" "" "" "" +"128" "" "no results" "" "" "" "" "" "" "" "" "" "" +"129" "" "no results" "" "" "" "" "" "" "" "" "" "" +"130" "" "no results" "" "" "" "" "" "" "" "" "" "" +"131" "" "no results" "" "" "" "" "" "" "" "" "" "" +"132" "" "no results" "" "" "" "" "" "" "" "" "" "" +"133" "" "no results" "" "" "" "" "" "" "" "" "" "" +"134" "" "no results" "" "" "" "" "" "" "" "" "" "" +"135" "" "no results" "" "" "" "" "" "" "" "" "" "" +"136" "Nonadecane" "Nonadecane [A190001-ambient-n--1]" "1900" "2" "0.07581174" "0.050269857" "0.6" "36" "0.618036032" "44b956d8-a487-4269-baee-49e6ba5658c3" "5dff1f48-853a-4ce2-852c-81c871ef1da6" "5dff1f48-853a-4ce2-852c-81c871ef1da6" +"137" "" "no results" "" "" "" "" "" "" "" "" "" "" +"138" "" "no results" "" "" "" "" "" "" "" "" "" "" +"139" "" "no results" "" "" "" "" "" "" "" "" "" "" +"140" "" "no results" "" "" "" "" "" "" "" "" "" "" +"141" "" "no results" "" "" "" "" "" "" "" "" "" "" +"142" "Nonadecane" "Nonadecane [A190001-ambient-n--1]" "1900" "2" "0.0759908259" "0.0507539362" "0.6101695" "36" "0.6193023" "44b956d8-a487-4269-baee-49e6ba5658c3" "5dff1f48-853a-4ce2-852c-81c871ef1da6" "5dff1f48-853a-4ce2-852c-81c871ef1da6" +"143" "" "no results" "" "" "" "" "" "" "" "" "" "" +"144" "" "no results" "" "" "" "" "" "" "" "" "" "" +"145" "" "no results" "" "" "" "" "" "" "" "" "" "" +"146" "" "no results" "" "" "" "" "" "" "" "" "" "" +"147" "" "no results" "" "" "" "" "" "" "" "" "" "" +"148" "" "no results" "" "" "" "" "" "" "" "" "" "" +"149" "Nonadecane" "Nonadecane [A190001-ambient-n--1]" "1900" "2" "0.06280607" "0.0465373769" "0.827586234" "48" "0.7647042" "44b956d8-a487-4269-baee-49e6ba5658c3" "5dff1f48-853a-4ce2-852c-81c871ef1da6" "5dff1f48-853a-4ce2-852c-81c871ef1da6" +"150" "" "no results" "" "" "" "" "" "" "" "" "" "" +"151" "" "no results" "" "" "" "" "" "" "" "" "" "" +"152" "" "no results" "" "" "" "" "" "" "" "" "" "" +"153" "" "no results" "" "" "" "" "" "" "" "" "" "" +"154" "" "no results" "" "" "" "" "" "" "" "" "" "" +"155" "" "no results" "" "" "" "" "" "" "" "" "" "" +"156" "" "no results" "" "" "" "" "" "" "" "" "" "" +"157" "" "no results" "" "" "" "" "" "" "" "" "" "" +"158" "" "no results" "" "" "" "" "" "" "" "" "" "" +"159" "" "no results" "" "" "" "" "" "" "" "" "" "" +"160" "" "no results" "" "" "" "" "" "" "" "" "" "" +"161" "" "no results" "" "" "" "" "" "" "" "" "" "" +"162" "" "no results" "" "" "" "" "" "" "" "" "" "" +"163" "" "no results" "" "" "" "" "" "" "" "" "" "" +"164" "" "no results" "" "" "" "" "" "" "" "" "" "" +"165" "" "no results" "" "" "" "" "" "" "" "" "" "" +"166" "" "no results" "" "" "" "" "" "" "" "" "" "" +"167" "" "no results" "" "" "" "" "" "" "" "" "" "" +"168" "" "no results" "" "" "" "" "" "" "" "" "" "" +"169" "Nonadecane" "Nonadecane [A190001-ambient-n--1]" "1900" "2" "0.110666931" "0.0607363" "0.9" "54" "0.8493862" "44b956d8-a487-4269-baee-49e6ba5658c3" "5dff1f48-853a-4ce2-852c-81c871ef1da6" "5dff1f48-853a-4ce2-852c-81c871ef1da6" +"170" "" "no results" "" "" "" "" "" "" "" "" "" "" +"171" "Nonadecane" "Nonadecane [A190001-ambient-n--1]" "1900" "2" "0.126968026" "0.06616803" "0.8965517" "52" "0.8236299" "44b956d8-a487-4269-baee-49e6ba5658c3" "5dff1f48-853a-4ce2-852c-81c871ef1da6" "5dff1f48-853a-4ce2-852c-81c871ef1da6" +"172" "" "no results" "" "" "" "" "" "" "" "" "" "" +"173" "" "no results" "" "" "" "" "" "" "" "" "" "" +"174" "" "no results" "" "" "" "" "" "" "" "" "" "" +"175" "" "no results" "" "" "" "" "" "" "" "" "" "" +"176" "" "no results" "" "" "" "" "" "" "" "" "" "" +"177" "" "no results" "" "" "" "" "" "" "" "" "" "" +"178" "" "no results" "" "" "" "" "" "" "" "" "" "" +"179" "" "no results" "" "" "" "" "" "" "" "" "" "" +"180" "" "no results" "" "" "" "" "" "" "" "" "" "" +"181" "" "no results" "" "" "" "" "" "" "" "" "" "" +"182" "" "no results" "" "" "" "" "" "" "" "" "" "" +"183" "" "no results" "" "" "" "" "" "" "" "" "" "" +"184" "" "no results" "" "" "" "" "" "" "" "" "" "" +"185" "" "no results" "" "" "" "" "" "" "" "" "" "" +"186" "" "no results" "" "" "" "" "" "" "" "" "" "" +"187" "" "no results" "" "" "" "" "" "" "" "" "" "" +"188" "" "no results" "" "" "" "" "" "" "" "" "" "" +"189" "" "no results" "" "" "" "" "" "" "" "" "" "" +"190" "" "no results" "" "" "" "" "" "" "" "" "" "" +"191" "" "no results" "" "" "" "" "" "" "" "" "" "" +"192" "" "no results" "" "" "" "" "" "" "" "" "" "" +"193" "" "no results" "" "" "" "" "" "" "" "" "" "" +"194" "" "no results" "" "" "" "" "" "" "" "" "" "" +"195" "" "no results" "" "" "" "" "" "" "" "" "" "" +"196" "" "no results" "" "" "" "" "" "" "" "" "" "" +"197" "" "no results" "" "" "" "" "" "" "" "" "" "" +"198" "" "no results" "" "" "" "" "" "" "" "" "" "" +"199" "" "no results" "" "" "" "" "" "" "" "" "" "" +"200" "" "no results" "" "" "" "" "" "" "" "" "" "" +"201" "" "no results" "" "" "" "" "" "" "" "" "" "" +"202" "" "no results" "" "" "" "" "" "" "" "" "" "" +"203" "" "no results" "" "" "" "" "" "" "" "" "" "" +"204" "" "no results" "" "" "" "" "" "" "" "" "" "" +"205" "" "no results" "" "" "" "" "" "" "" "" "" "" +"206" "" "no results" "" "" "" "" "" "" "" "" "" "" +"207" "" "no results" "" "" "" "" "" "" "" "" "" "" +"208" "" "no results" "" "" "" "" "" "" "" "" "" "" +"209" "" "no results" "" "" "" "" "" "" "" "" "" "" +"210" "" "no results" "" "" "" "" "" "" "" "" "" "" +"211" "" "no results" "" "" "" "" "" "" "" "" "" "" +"212" "" "no results" "" "" "" "" "" "" "" "" "" "" +"213" "" "no results" "" "" "" "" "" "" "" "" "" "" +"214" "" "no results" "" "" "" "" "" "" "" "" "" "" +"215" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-24]" "1899.05493" "1.054953" "0.111725941" "0.04333297" "0.689075649" "82" "0.72035563" "d87f501a-9d45-4244-9461-f8dd1943930e" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"215" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--3]" "1902.42212" "4.422119" "0.121540077" "0.0373766236" "0.6436782" "112" "0.678422451" "5a6e8d9a-926f-4589-a67c-46ff9b93f7ca" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"215" "Idose (1MEOX) (5TMS) BP" "Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1]" "1897.25439" "0.745605469" "0.12473502" "0.03924205" "0.6234568" "101" "0.6659031" "d00de57d-6fab-49d0-9aee-25e259da9180" "ab025068-f464-4bc6-9c92-994c29387db2" "6f4e926f-d7ef-47b6-a52c-91ff88ca567a" +"215" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1]" "1893.44385" "4.55619574" "0.1716096" "0.0389701054" "0.654867232" "148" "0.663134336" "2b364030-9fa7-4066-b685-52d7946110a6" "00ce759f-d1f9-492e-89f7-b7400a34c72d" "da9d76f5-a2af-4fd1-89e1-c8426ad16980" +"215" "Allantoin (5TMS)" "Allantoin (5TMS) [A188009-ambient-na-6]" "1896.99829" "1.001709" "0.201827526" "0.04762064" "0.7247191" "129" "0.7480244" "063fa226-ed62-4d9f-9d5c-ee52c0974e55" "a999f0d6-0285-41d9-a6ba-b705987b663c" "65bb54d2-6bf7-4a53-aa22-8abf71240005" +"215" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]" "1901.63" "3.63" "0.203410134" "0.0493563563" "0.742514968" "124" "0.76602006" "27d4dcdd-d351-4976-8ef9-76a0cc53f631" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"215" "Erythrose-4-phosphate (1MEOX) (4TMS) MP" "Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1]" "1895.98438" "2.01558065" "0.21932818" "0.0323174857" "0.7952381" "334" "0.7466316" "85927200-53a4-492a-ad57-0a7b1d8a6e85" "d4f07f67-d45b-43b6-bd4c-d08708d1a7ad" "2665f816-5c52-45ed-901e-4481cf048257" +"216" "" "no results" "" "" "" "" "" "" "" "" "" "" +"217" "" "no results" "" "" "" "" "" "" "" "" "" "" +"218" "" "no results" "" "" "" "" "" "" "" "" "" "" +"219" "" "no results" "" "" "" "" "" "" "" "" "" "" +"220" "" "no results" "" "" "" "" "" "" "" "" "" "" +"221" "" "no results" "" "" "" "" "" "" "" "" "" "" +"222" "" "no results" "" "" "" "" "" "" "" "" "" "" +"223" "" "no results" "" "" "" "" "" "" "" "" "" "" +"224" "" "no results" "" "" "" "" "" "" "" "" "" "" +"225" "" "no results" "" "" "" "" "" "" "" "" "" "" +"226" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-20]" "1899.05493" "1.054953" "0.186731711" "0.04020852" "0.5974026" "138" "0.6166982" "8d439b60-424f-46f7-b996-c0c2114f797e" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"226" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--7]" "1902.42212" "4.422119" "0.232166454" "0.0416243374" "0.4067164" "109" "0.504510641" "39e48209-b3a4-41cf-b83d-78d92a054d12" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"226" "Idose (1MEOX) (5TMS) BP" "Idose (1MEOX) (5TMS) BP [A191005-ambient-na-2]" "1897.25439" "0.745605469" "0.2555795" "0.04512749" "0.334661365" "84" "0.446271449" "c1f0e928-1960-4643-b93b-81a20351ccd9" "ab025068-f464-4bc6-9c92-994c29387db2" "6f4e926f-d7ef-47b6-a52c-91ff88ca567a" +"226" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2]" "1893.44385" "4.55619574" "0.29649204" "0.0328352377" "0.6" "330" "0.608352542" "8bf796f1-f7cf-4df5-afbc-979b0d95a383" "00ce759f-d1f9-492e-89f7-b7400a34c72d" "da9d76f5-a2af-4fd1-89e1-c8426ad16980" +"226" "Galactose_3_5TMS" "Galactose_3_5TMS [A190022-ambient-na-1]" "1896.3114" "1.68858171" "0.363172352" "0.0492873862" "0.408026755" "122" "0.504798055" "ef78eeb1-ec7f-453d-90bd-cd1bf3b04153" "f01236e3-4d1e-493a-bd99-3aca2801f86e" "17441428-6e9c-4caf-84d5-561b494df795" +"226" "Glucose, 2-amino-2-deoxy- (5TMS) MP" "Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--8]" "1899.495" "1.49494946" "0.400953531" "0.05295159" "0.2972028" "85" "0.414242685" "11e07008-ff9d-4d76-9b09-590beaa90f22" "2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6" "539fe164-0ea9-4509-bf37-fc9bc8073646" +"226" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-7]" "1901.63" "3.63" "0.453271121" "0.0621097945" "0.7617021" "179" "0.738404453" "6c360eba-d726-44d9-a666-d0695d8448cf" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"226" "Erythrose-4-phosphate (1MEOX) (4TMS) MP" "Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-5]" "1895.98438" "2.01558065" "0.483825535" "0.0507976674" "0.461333334" "173" "0.5301436" "1b34c722-1fd3-4d61-a48b-da2614f96e23" "d4f07f67-d45b-43b6-bd4c-d08708d1a7ad" "2665f816-5c52-45ed-901e-4481cf048257" +"227" "" "no results" "" "" "" "" "" "" "" "" "" "" +"228" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP" "Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2]" "1893.44385" "4.55619574" "0.49236843" "0.0423520021" "0.5974499" "328" "0.6059947" "8bf796f1-f7cf-4df5-afbc-979b0d95a383" "00ce759f-d1f9-492e-89f7-b7400a34c72d" "da9d76f5-a2af-4fd1-89e1-c8426ad16980" +"229" "" "no results" "" "" "" "" "" "" "" "" "" "" +"230" "" "no results" "" "" "" "" "" "" "" "" "" "" +"231" "Glucose (1MEOX) (5TMS) BP" "Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-24]" "1899.05493" "1.054953" "0.191139191" "0.0709223449" "0.8947368" "68" "0.878837764" "d87f501a-9d45-4244-9461-f8dd1943930e" "68513255-fc44-4041-bc4b-4fd2fae7541d" "0a2b3536-2245-4c0e-bdbc-495766eeec67" +"231" "Glucose, U-13C- (1MEOX) (5TMS) BP" "Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2]" "1901.63" "3.63" "0.193600208" "0.0558800921" "0.887096763" "110" "0.8399839" "27d4dcdd-d351-4976-8ef9-76a0cc53f631" "441faccb-2631-4e7d-b6ca-99437265ccb8" "96441b61-2891-4e81-93dc-d0fc0ad175d4" +"231" "Galactose (1MEOX) (5TMS) BP" "Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--10]" "1902.42212" "4.422119" "0.216909975" "0.06141944" "0.8869565" "102" "0.845184863" "314b38dc-9bfb-4a7f-aaaa-bd80ef4ec82d" "dd3ea070-54a6-4ea7-b99b-a6e975fdd204" "1c3ad0aa-ee78-4542-93b3-aa9fdf07add1" +"231" "Allantoin (5TMS)" "Allantoin (5TMS) [A188009-ambient-na-2]" "1896.99829" "1.001709" "0.242943108" "0.08852613" "0.887096763" "55" "0.8791416" "bb9eafcc-28ff-4a63-8786-2e5e1053b337" "a999f0d6-0285-41d9-a6ba-b705987b663c" "65bb54d2-6bf7-4a53-aa22-8abf71240005" +"232" "" "no results" "" "" "" "" "" "" "" "" "" "" +"233" "" "no results" "" "" "" "" "" "" "" "" "" "" +"234" "" "no results" "" "" "" "" "" "" "" "" "" "" +"235" "" "no results" "" "" "" "" "" "" "" "" "" "" +"236" "" "no results" "" "" "" "" "" "" "" "" "" "" +"237" "" "no results" "" "" "" "" "" "" "" "" "" "" +"238" "" "no results" "" "" "" "" "" "" "" "" "" "" +"239" "" "no results" "" "" "" "" "" "" "" "" "" "" +"240" "" "no results" "" "" "" "" "" "" "" "" "" "" +"241" "" "no results" "" "" "" "" "" "" "" "" "" "" +"242" "" "no results" "" "" "" "" "" "" "" "" "" "" +"243" "" "no results" "" "" "" "" "" "" "" "" "" "" +"244" "" "no results" "" "" "" "" "" "" "" "" "" "" +"245" "" "no results" "" "" "" "" "" "" "" "" "" "" +"246" "" "no results" "" "" "" "" "" "" "" "" "" "" +"247" "" "no results" "" "" "" "" "" "" "" "" "" "" +"248" "Nonadecane" "Nonadecane [A190001-ambient-n--1]" "1900" "2" "0.05944854" "0.04527639" "0.7586207" "44" "0.7132295" "44b956d8-a487-4269-baee-49e6ba5658c3" "5dff1f48-853a-4ce2-852c-81c871ef1da6" "5dff1f48-853a-4ce2-852c-81c871ef1da6" +"249" "" "no results" "" "" "" "" "" "" "" "" "" "" +"250" "" "no results" "" "" "" "" "" "" "" "" "" "" +"251" "" "no results" "" "" "" "" "" "" "" "" "" "" +"252" "" "no results" "" "" "" "" "" "" "" "" "" "" +"253" "" "no results" "" "" "" "" "" "" "" "" "" "" +"254" "" "no results" "" "" "" "" "" "" "" "" "" "" +"255" "" "no results" "" "" "" "" "" "" "" "" "" "" +"256" "" "no results" "" "" "" "" "" "" "" "" "" "" +"257" "" "no results" "" "" "" "" "" "" "" "" "" "" +"258" "" "no results" "" "" "" "" "" "" "" "" "" "" +"259" "" "no results" "" "" "" "" "" "" "" "" "" "" +"260" "" "no results" "" "" "" "" "" "" "" "" "" "" +"261" "" "no results" "" "" "" "" "" "" "" "" "" "" +"262" "" "no results" "" "" "" "" "" "" "" "" "" "" +"263" "" "no results" "" "" "" "" "" "" "" "" "" "" +"264" "" "no results" "" "" "" "" "" "" "" "" "" "" +"265" "" "no results" "" "" "" "" "" "" "" "" "" "" +"266" "" "no results" "" "" "" "" "" "" "" "" "" "" +"267" "" "no results" "" "" "" "" "" "" "" "" "" "" +"268" "" "no results" "" "" "" "" "" "" "" "" "" "" +"269" "" "no results" "" "" "" "" "" "" "" "" "" "" +"270" "" "no results" "" "" "" "" "" "" "" "" "" "" +"271" "" "no results" "" "" "" "" "" "" "" "" "" "" +"272" "" "no results" "" "" "" "" "" "" "" "" "" "" +"273" "" "no results" "" "" "" "" "" "" "" "" "" "" +"274" "" "no results" "" "" "" "" "" "" "" "" "" "" diff -r 000000000000 -r e3d43b8c987b test-data/output03.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/output03.txt Mon Dec 05 08:32:04 2016 -0500 @@ -0,0 +1,412 @@ +Num Spectre Analyte Name Spectrum Name Retention Index RI Discrepancy DotproductDistance EuclideanDistance JaccardDistance HammingDistance s12GowerLegendreDistance Spectrum ID Metabolite ID Analyte ID +1 Erythrose-4-phosphate (1MEOX) (4TMS) MP Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-5] 1895.98438 2.01558065 0.417125851 0.047484044 0.6108108 226 0.628439844 1b34c722-1fd3-4d61-a48b-da2614f96e23 d4f07f67-d45b-43b6-bd4c-d08708d1a7ad 2665f816-5c52-45ed-901e-4481cf048257 +2 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-2] 1899.05493 1.054953 0.4496568 0.07338332 0.7784431 130 0.796108663 34a5b91e-e473-4ed6-9a40-067e0cd944f9 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +2 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--8] 1902.42212 4.422119 0.4884424 0.0594931729 0.75 207 0.7356502 9c570b75-fe0c-43b8-9311-7b8af17dd55b dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +3 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--2] 1902.42212 4.422119 0.38635543 0.0406771079 0.8201285 383 0.7784506 0bfc9541-70d5-4d50-89c4-351a87971133 dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +3 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-2] 1899.05493 1.054953 0.397179246 0.06756685 0.75287354 131 0.776361 34a5b91e-e473-4ed6-9a40-067e0cd944f9 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +3 Idose (1MEOX) (5TMS) BP Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1] 1897.25439 0.745605469 0.432195932 0.07130679 0.629411757 107 0.6740747 d00de57d-6fab-49d0-9aee-25e259da9180 ab025068-f464-4bc6-9c92-994c29387db2 6f4e926f-d7ef-47b6-a52c-91ff88ca567a +3 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-10] 1901.63 3.63 0.442519277 0.050286 0.76 266 0.7361843 0d5164ce-be48-454d-979b-ed8b92e32c1d 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +3 Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) [A189024-ambient-na-2] 1897.83862 0.161383286 0.444237381 0.04988712 0.717086852 256 0.6841814 c1d0193b-0442-41fe-aab0-fc2438624170 151fe4e1-8ae4-43fc-aa1f-cf6e2a62b7ff 471f9ab0-1cf5-40d3-ba88-edc2458d3242 +3 Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-1] 1902.77417 4.77417 0.4479848 0.0491427779 0.7304582 271 0.6947696 7508f46a-70b0-43eb-b5b6-0421ff41c0e8 87e988c4-f26c-4e03-9a40-1b0c0b36ca67 163bf790-e995-46a9-8059-446172ddca0f +3 Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1] 1893.44385 4.55619574 0.452163756 0.06325701 0.6106195 138 0.63247633 2b364030-9fa7-4066-b685-52d7946110a6 00ce759f-d1f9-492e-89f7-b7400a34c72d da9d76f5-a2af-4fd1-89e1-c8426ad16980 +3 Glucose, 2-amino-2-deoxy- (5TMS) MP Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--3] 1899.495 1.49494946 0.474485427 0.0493914336 0.7429306 289 0.7034532 754097ce-c7df-40cb-bec1-ba8b0fad83f8 2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6 539fe164-0ea9-4509-bf37-fc9bc8073646 +4 Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1] 1893.44385 4.55619574 0.40254572 0.05791846 0.445833325 107 0.528728 2b364030-9fa7-4066-b685-52d7946110a6 00ce759f-d1f9-492e-89f7-b7400a34c72d da9d76f5-a2af-4fd1-89e1-c8426ad16980 +4 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--2] 1902.42212 4.422119 0.403359115 0.0413857177 0.7048832 332 0.694246054 0bfc9541-70d5-4d50-89c4-351a87971133 dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +4 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-12] 1899.05493 1.054953 0.410697162 0.06408566 0.56 112 0.6205492 833ab58c-a8fa-4389-8b42-95e618cafb91 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +4 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-10] 1901.63 3.63 0.4170415 0.04813416 0.63055557 227 0.651003 0d5164ce-be48-454d-979b-ed8b92e32c1d 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +4 Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) [A189024-ambient-na-2] 1897.83862 0.161383286 0.418162525 0.0484009 0.551820755 197 0.5749244 c1d0193b-0442-41fe-aab0-fc2438624170 151fe4e1-8ae4-43fc-aa1f-cf6e2a62b7ff 471f9ab0-1cf5-40d3-ba88-edc2458d3242 +4 Idose (1MEOX) (5TMS) BP Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1] 1897.25439 0.745605469 0.4213545 0.06334745 0.609523833 128 0.6601182 d00de57d-6fab-49d0-9aee-25e259da9180 ab025068-f464-4bc6-9c92-994c29387db2 6f4e926f-d7ef-47b6-a52c-91ff88ca567a +4 Erythrose-4-phosphate (1MEOX) (4TMS) MP Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1] 1895.98438 2.01558065 0.423168719 0.0451050438 0.617788434 257 0.6188379 85927200-53a4-492a-ad57-0a7b1d8a6e85 d4f07f67-d45b-43b6-bd4c-d08708d1a7ad 2665f816-5c52-45ed-901e-4481cf048257 +4 Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-5] 1902.77417 4.77417 0.445822567 0.0513614975 0.5473373 185 0.578929663 7e14465a-7065-490c-9e50-e625c1c14f4d 87e988c4-f26c-4e03-9a40-1b0c0b36ca67 163bf790-e995-46a9-8059-446172ddca0f +5 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-20] 1899.05493 1.054953 0.354763538 0.06923945 0.6554054 97 0.6981253 8d439b60-424f-46f7-b996-c0c2114f797e 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +5 Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2] 1893.44385 4.55619574 0.402286351 0.0382821634 0.8251366 453 0.7650924 8bf796f1-f7cf-4df5-afbc-979b0d95a383 00ce759f-d1f9-492e-89f7-b7400a34c72d da9d76f5-a2af-4fd1-89e1-c8426ad16980 +5 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--17] 1902.42212 4.422119 0.411938727 0.0459032 0.7672634 300 0.728630841 1f3b3037-bb9d-45fa-9a9c-70cc299da470 dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +5 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-7] 1901.63 3.63 0.411938757 0.0815118 0.661290348 82 0.696781337 6c360eba-d726-44d9-a666-d0695d8448cf 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +5 Idose (1MEOX) (5TMS) BP Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1] 1897.25439 0.745605469 0.424958557 0.0713395 0.6227545 104 0.6678984 d00de57d-6fab-49d0-9aee-25e259da9180 ab025068-f464-4bc6-9c92-994c29387db2 6f4e926f-d7ef-47b6-a52c-91ff88ca567a +5 Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) [A189024-ambient-na-2] 1897.83862 0.161383286 0.484940231 0.0521224737 0.7254902 259 0.6899733 c1d0193b-0442-41fe-aab0-fc2438624170 151fe4e1-8ae4-43fc-aa1f-cf6e2a62b7ff 471f9ab0-1cf5-40d3-ba88-edc2458d3242 +5 Erythrose-4-phosphate (1MEOX) (4TMS) MP Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1] 1895.98438 2.01558065 0.488564819 0.0484651364 0.7668269 319 0.720424533 85927200-53a4-492a-ad57-0a7b1d8a6e85 d4f07f67-d45b-43b6-bd4c-d08708d1a7ad 2665f816-5c52-45ed-901e-4481cf048257 +6 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-20] 1899.05493 1.054953 0.315586 0.05261462 0.578947365 132 0.6002723 8d439b60-424f-46f7-b996-c0c2114f797e 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +6 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--1] 1902.42212 4.422119 0.31916222 0.0516799167 0.556485355 133 0.5977888 c3592e5c-0d20-406b-ac62-32bd60255caf dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +6 Idose (1MEOX) (5TMS) BP Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1] 1897.25439 0.745605469 0.356775373 0.05557845 0.46320346 107 0.5265545 d00de57d-6fab-49d0-9aee-25e259da9180 ab025068-f464-4bc6-9c92-994c29387db2 6f4e926f-d7ef-47b6-a52c-91ff88ca567a +6 Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2] 1893.44385 4.55619574 0.375095934 0.03693217 0.6 330 0.608352542 8bf796f1-f7cf-4df5-afbc-979b0d95a383 00ce759f-d1f9-492e-89f7-b7400a34c72d da9d76f5-a2af-4fd1-89e1-c8426ad16980 +6 Glucose, 2-amino-2-deoxy- (5TMS) MP Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--8] 1899.495 1.49494946 0.386559725 0.05199245 0.2972028 85 0.414242685 11e07008-ff9d-4d76-9b09-590beaa90f22 2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6 539fe164-0ea9-4509-bf37-fc9bc8073646 +6 Galactose_3_5TMS Galactose_3_5TMS [A190022-ambient-na-1] 1896.3114 1.68858171 0.389454484 0.0513845235 0.386440665 114 0.4878328 ef78eeb1-ec7f-453d-90bd-cd1bf3b04153 f01236e3-4d1e-493a-bd99-3aca2801f86e 17441428-6e9c-4caf-84d5-561b494df795 +6 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2] 1901.63 3.63 0.453840375 0.06162652 0.5690377 136 0.606397 27d4dcdd-d351-4976-8ef9-76a0cc53f631 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +6 Erythrose-4-phosphate (1MEOX) (4TMS) MP Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1] 1895.98438 2.01558065 0.468880624 0.04719599 0.484560579 204 0.5354268 85927200-53a4-492a-ad57-0a7b1d8a6e85 d4f07f67-d45b-43b6-bd4c-d08708d1a7ad 2665f816-5c52-45ed-901e-4481cf048257 +7 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--2] 1902.42212 4.422119 0.311034173 0.0363806225 0.568085134 267 0.5993147 0bfc9541-70d5-4d50-89c4-351a87971133 dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +7 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-26] 1899.05493 1.054953 0.3122851 0.0344914123 0.586666644 308 0.6017828 28f50103-c931-4a74-b5d2-1a77ac420ea5 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +7 Idose (1MEOX) (5TMS) BP Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1] 1897.25439 0.745605469 0.3334442 0.051751975 0.5742972 143 0.6182019 d00de57d-6fab-49d0-9aee-25e259da9180 ab025068-f464-4bc6-9c92-994c29387db2 6f4e926f-d7ef-47b6-a52c-91ff88ca567a +7 Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2] 1893.44385 4.55619574 0.3596541 0.0359038 0.6200717 346 0.6268959 8bf796f1-f7cf-4df5-afbc-979b0d95a383 00ce759f-d1f9-492e-89f7-b7400a34c72d da9d76f5-a2af-4fd1-89e1-c8426ad16980 +7 Glucose, 2-amino-2-deoxy- (5TMS) MP Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--8] 1899.495 1.49494946 0.376751959 0.04970417 0.403278679 123 0.499903738 11e07008-ff9d-4d76-9b09-590beaa90f22 2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6 539fe164-0ea9-4509-bf37-fc9bc8073646 +7 Galactose_3_5TMS Galactose_3_5TMS [A190022-ambient-na-1] 1896.3114 1.68858171 0.405417144 0.0507353619 0.4888889 154 0.5676107 ef78eeb1-ec7f-453d-90bd-cd1bf3b04153 f01236e3-4d1e-493a-bd99-3aca2801f86e 17441428-6e9c-4caf-84d5-561b494df795 +7 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2] 1901.63 3.63 0.4187165 0.0568623953 0.6795367 176 0.700350344 27d4dcdd-d351-4976-8ef9-76a0cc53f631 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +7 Erythrose-4-phosphate (1MEOX) (4TMS) MP Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1] 1895.98438 2.01558065 0.432310849 0.0449986123 0.5058548 216 0.553538561 85927200-53a4-492a-ad57-0a7b1d8a6e85 d4f07f67-d45b-43b6-bd4c-d08708d1a7ad 2665f816-5c52-45ed-901e-4481cf048257 +8 no results +9 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-4] 1899.05493 1.054953 0.128620371 0.06717883 0.8596491 49 0.802279055 62f9b835-3d55-4a27-81a1-0dab814aceb0 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +9 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--11] 1902.42212 4.422119 0.203193992 0.08926585 0.843137264 43 0.789225161 5cf7c784-d01f-4163-ac19-ef2429eb410b dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +10 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-4] 1899.05493 1.054953 0.145974338 0.072203666 0.839285731 47 0.774020731 62f9b835-3d55-4a27-81a1-0dab814aceb0 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +10 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--11] 1902.42212 4.422119 0.231892109 0.09631036 0.82 41 0.7587727 5cf7c784-d01f-4163-ac19-ef2429eb410b dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +11 no results +13 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-20] 1899.05493 1.054953 0.169009715 0.0388460457 0.5535714 124 0.577645063 8d439b60-424f-46f7-b996-c0c2114f797e 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +13 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--17] 1902.42212 4.422119 0.173254281 0.0297313016 0.4515306 177 0.5150558 1f3b3037-bb9d-45fa-9a9c-70cc299da470 dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +13 Idose (1MEOX) (5TMS) BP Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1] 1897.25439 0.745605469 0.198374733 0.04144309 0.46320346 107 0.5265545 d00de57d-6fab-49d0-9aee-25e259da9180 ab025068-f464-4bc6-9c92-994c29387db2 6f4e926f-d7ef-47b6-a52c-91ff88ca567a +13 Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2] 1893.44385 4.55619574 0.2139774 0.0279198289 0.5974499 328 0.6059947 8bf796f1-f7cf-4df5-afbc-979b0d95a383 00ce759f-d1f9-492e-89f7-b7400a34c72d da9d76f5-a2af-4fd1-89e1-c8426ad16980 +13 Glucose, 2-amino-2-deoxy- (5TMS) MP Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--3] 1899.495 1.49494946 0.295577049 0.03858825 0.46095717 183 0.5219953 754097ce-c7df-40cb-bec1-ba8b0fad83f8 2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6 539fe164-0ea9-4509-bf37-fc9bc8073646 +13 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2] 1901.63 3.63 0.298371822 0.04895468 0.626506031 156 0.6550603 27d4dcdd-d351-4976-8ef9-76a0cc53f631 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +13 Galactose_3_5TMS Galactose_3_5TMS [A190022-ambient-na-1] 1896.3114 1.68858171 0.3004605 0.045287136 0.37542662 110 0.479125 ef78eeb1-ec7f-453d-90bd-cd1bf3b04153 f01236e3-4d1e-493a-bd99-3aca2801f86e 17441428-6e9c-4caf-84d5-561b494df795 +13 Erythrose-4-phosphate (1MEOX) (4TMS) MP Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1] 1895.98438 2.01558065 0.303167731 0.03795032 0.484560579 204 0.5354268 85927200-53a4-492a-ad57-0a7b1d8a6e85 d4f07f67-d45b-43b6-bd4c-d08708d1a7ad 2665f816-5c52-45ed-901e-4481cf048257 +14 no results +15 no results +16 no results +17 no results +18 Allantoin (5TMS) Allantoin (5TMS) [A188009-ambient-na-5] 1896.99829 1.001709 0.209903836 0.0601583831 0.8103448 94 0.783262 817f2a03-9df5-46e3-973c-b2a9675109cf a999f0d6-0285-41d9-a6ba-b705987b663c 65bb54d2-6bf7-4a53-aa22-8abf71240005 +18 Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1] 1893.44385 4.55619574 0.240307823 0.0475017 0.85915494 183 0.7903839 2b364030-9fa7-4066-b685-52d7946110a6 00ce759f-d1f9-492e-89f7-b7400a34c72d da9d76f5-a2af-4fd1-89e1-c8426ad16980 +18 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--6] 1902.42212 4.422119 0.266967148 0.0622020029 0.847826064 117 0.813898 6e056b61-4da9-46e3-970b-680a22e4afd0 dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +18 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-12] 1899.05493 1.054953 0.268232971 0.0625764355 0.846715331 116 0.813089132 833ab58c-a8fa-4389-8b42-95e618cafb91 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +18 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2] 1901.63 3.63 0.280021936 0.06640628 0.8267717 105 0.794855952 27d4dcdd-d351-4976-8ef9-76a0cc53f631 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +18 Idose (1MEOX) (5TMS) BP Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1] 1897.25439 0.745605469 0.289705932 0.063654 0.867132843 124 0.835505962 d00de57d-6fab-49d0-9aee-25e259da9180 ab025068-f464-4bc6-9c92-994c29387db2 6f4e926f-d7ef-47b6-a52c-91ff88ca567a +18 Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-3] 1902.77417 4.77417 0.452285469 0.08009617 0.8865248 125 0.8606896 6754fc3e-ad28-4576-b723-60aa4fa0790b 87e988c4-f26c-4e03-9a40-1b0c0b36ca67 163bf790-e995-46a9-8059-446172ddca0f +18 Glucose, 2-amino-2-deoxy- (5TMS) MP Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--2] 1899.495 1.49494946 0.4736493 0.0596764 0.8947368 238 0.8278728 4c89b294-311e-4e11-8af3-8e80b969109f 2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6 539fe164-0ea9-4509-bf37-fc9bc8073646 +19 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-26] 1899.05493 1.054953 0.189724684 0.0268077236 0.6041667 319 0.6153477 28f50103-c931-4a74-b5d2-1a77ac420ea5 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +19 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--17] 1902.42212 4.422119 0.195334315 0.031528838 0.468193382 184 0.5269175 1f3b3037-bb9d-45fa-9a9c-70cc299da470 dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +19 Idose (1MEOX) (5TMS) BP Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1] 1897.25439 0.745605469 0.205342725 0.0421646647 0.4848485 112 0.546345532 d00de57d-6fab-49d0-9aee-25e259da9180 ab025068-f464-4bc6-9c92-994c29387db2 6f4e926f-d7ef-47b6-a52c-91ff88ca567a +19 Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2] 1893.44385 4.55619574 0.221429184 0.02832454 0.614130437 339 0.61901623 8bf796f1-f7cf-4df5-afbc-979b0d95a383 00ce759f-d1f9-492e-89f7-b7400a34c72d da9d76f5-a2af-4fd1-89e1-c8426ad16980 +19 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2] 1901.63 3.63 0.293066233 0.04851748 0.646586359 161 0.6735261 27d4dcdd-d351-4976-8ef9-76a0cc53f631 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +19 Glucose, 2-amino-2-deoxy- (5TMS) MP Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--3] 1899.495 1.49494946 0.294312984 0.0385056473 0.473551631 188 0.530448139 754097ce-c7df-40cb-bec1-ba8b0fad83f8 2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6 539fe164-0ea9-4509-bf37-fc9bc8073646 +19 Erythrose-4-phosphate (1MEOX) (4TMS) MP Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1] 1895.98438 2.01558065 0.2977491 0.03747635 0.5070755 215 0.5523996 85927200-53a4-492a-ad57-0a7b1d8a6e85 d4f07f67-d45b-43b6-bd4c-d08708d1a7ad 2665f816-5c52-45ed-901e-4481cf048257 +19 Allantoin (5TMS) Allantoin (5TMS) [A188009-ambient-na-6] 1896.99829 1.001709 0.303958982 0.04892216 0.6062992 154 0.6474817 063fa226-ed62-4d9f-9d5c-ee52c0974e55 a999f0d6-0285-41d9-a6ba-b705987b663c 65bb54d2-6bf7-4a53-aa22-8abf71240005 +20 no results +21 no results +22 no results +23 Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2] 1893.44385 4.55619574 0.31787312 0.0340916663 0.892138958 488 0.8194986 8bf796f1-f7cf-4df5-afbc-979b0d95a383 00ce759f-d1f9-492e-89f7-b7400a34c72d da9d76f5-a2af-4fd1-89e1-c8426ad16980 +23 Allantoin (5TMS) Allantoin (5TMS) [A188009-ambient-na-5] 1896.99829 1.001709 0.40171 0.07521893 0.8239437 117 0.8287425 817f2a03-9df5-46e3-973c-b2a9675109cf a999f0d6-0285-41d9-a6ba-b705987b663c 65bb54d2-6bf7-4a53-aa22-8abf71240005 +23 Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-5] 1902.77417 4.77417 0.4068263 0.0493567176 0.832335353 278 0.7741276 7e14465a-7065-490c-9e50-e625c1c14f4d 87e988c4-f26c-4e03-9a40-1b0c0b36ca67 163bf790-e995-46a9-8059-446172ddca0f +23 Erythrose-4-phosphate (1MEOX) (4TMS) MP Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1] 1895.98438 2.01558065 0.412308335 0.0445760936 0.8578313 356 0.789270163 85927200-53a4-492a-ad57-0a7b1d8a6e85 d4f07f67-d45b-43b6-bd4c-d08708d1a7ad 2665f816-5c52-45ed-901e-4481cf048257 +23 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--6] 1902.42212 4.422119 0.412312329 0.073175855 0.77922076 120 0.7812011 6e056b61-4da9-46e3-970b-680a22e4afd0 dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +23 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-12] 1899.05493 1.054953 0.413312733 0.0737450048 0.7697368 117 0.7728186 833ab58c-a8fa-4389-8b42-95e618cafb91 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +23 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2] 1901.63 3.63 0.424154133 0.07648792 0.7724138 112 0.7785659 27d4dcdd-d351-4976-8ef9-76a0cc53f631 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +23 Idose (1MEOX) (5TMS) BP Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1] 1897.25439 0.745605469 0.43131122 0.07297143 0.820987642 133 0.819381952 d00de57d-6fab-49d0-9aee-25e259da9180 ab025068-f464-4bc6-9c92-994c29387db2 6f4e926f-d7ef-47b6-a52c-91ff88ca567a +23 Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) [A189024-ambient-na-2] 1897.83862 0.161383286 0.437627643 0.0495146 0.8347339 298 0.7703705 c1d0193b-0442-41fe-aab0-fc2438624170 151fe4e1-8ae4-43fc-aa1f-cf6e2a62b7ff 471f9ab0-1cf5-40d3-ba88-edc2458d3242 +24 Galactose_3_5TMS Galactose_3_5TMS [A190022-ambient-na-1] 1896.3114 1.68858171 0.232288077 0.0416352376 0.5074627 136 0.5617198 ef78eeb1-ec7f-453d-90bd-cd1bf3b04153 f01236e3-4d1e-493a-bd99-3aca2801f86e 17441428-6e9c-4caf-84d5-561b494df795 +24 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--2] 1902.42212 4.422119 0.235254377 0.03180954 0.716129 333 0.6976916 0bfc9541-70d5-4d50-89c4-351a87971133 dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +24 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-20] 1899.05493 1.054953 0.239975646 0.0519264452 0.606741548 108 0.65231514 8d439b60-424f-46f7-b996-c0c2114f797e 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +24 Idose (1MEOX) (5TMS) BP Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1] 1897.25439 0.745605469 0.2622103 0.0521268174 0.55440414 107 0.6185626 d00de57d-6fab-49d0-9aee-25e259da9180 ab025068-f464-4bc6-9c92-994c29387db2 6f4e926f-d7ef-47b6-a52c-91ff88ca567a +24 Glucose, 2-amino-2-deoxy- (5TMS) MP Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--8] 1899.495 1.49494946 0.2700426 0.04423608 0.510869563 141 0.560991943 11e07008-ff9d-4d76-9b09-590beaa90f22 2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6 539fe164-0ea9-4509-bf37-fc9bc8073646 +24 Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2] 1893.44385 4.55619574 0.286982745 0.03230439 0.7381818 406 0.701555133 8bf796f1-f7cf-4df5-afbc-979b0d95a383 00ce759f-d1f9-492e-89f7-b7400a34c72d da9d76f5-a2af-4fd1-89e1-c8426ad16980 +24 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-7] 1901.63 3.63 0.3181354 0.0596203469 0.798882663 143 0.799955 6c360eba-d726-44d9-a666-d0695d8448cf 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +24 Erythrose-4-phosphate (1MEOX) (4TMS) MP Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1] 1895.98438 2.01558065 0.35163945 0.0409691334 0.6587112 276 0.648871064 85927200-53a4-492a-ad57-0a7b1d8a6e85 d4f07f67-d45b-43b6-bd4c-d08708d1a7ad 2665f816-5c52-45ed-901e-4481cf048257 +25 no results +26 Galactose_3_5TMS Galactose_3_5TMS [A190022-ambient-na-1] 1896.3114 1.68858171 0.19449544 0.03802713 0.583643138 157 0.614511251 ef78eeb1-ec7f-453d-90bd-cd1bf3b04153 f01236e3-4d1e-493a-bd99-3aca2801f86e 17441428-6e9c-4caf-84d5-561b494df795 +26 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--17] 1902.42212 4.422119 0.3217005 0.0406170674 0.6871795 268 0.670606434 1f3b3037-bb9d-45fa-9a9c-70cc299da470 dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +26 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-34] 1899.05493 1.054953 0.344280958 0.0430808775 0.6792453 252 0.6687114 8dee81a1-8d98-4a73-b55d-9de42f10e190 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +26 Idose (1MEOX) (5TMS) BP Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1] 1897.25439 0.745605469 0.395884931 0.06784772 0.4883721 84 0.5683281 d00de57d-6fab-49d0-9aee-25e259da9180 ab025068-f464-4bc6-9c92-994c29387db2 6f4e926f-d7ef-47b6-a52c-91ff88ca567a +26 Glucose, 2-amino-2-deoxy- (5TMS) MP Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--3] 1899.495 1.49494946 0.427320033 0.04681223 0.6769231 264 0.659248 754097ce-c7df-40cb-bec1-ba8b0fad83f8 2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6 539fe164-0ea9-4509-bf37-fc9bc8073646 +26 Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1] 1893.44385 4.55619574 0.427679241 0.06071977 0.5301724 123 0.5829808 2b364030-9fa7-4066-b685-52d7946110a6 00ce759f-d1f9-492e-89f7-b7400a34c72d da9d76f5-a2af-4fd1-89e1-c8426ad16980 +26 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2] 1901.63 3.63 0.465603054 0.07114003 0.6576087 121 0.69967103 27d4dcdd-d351-4976-8ef9-76a0cc53f631 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +26 Allantoin (5TMS) Allantoin (5TMS) [A188009-ambient-na-3] 1896.99829 1.001709 0.465666384 0.0664371848 0.592417061 125 0.644419968 8216bdb2-7a7d-440c-95eb-7e63f8e8c502 a999f0d6-0285-41d9-a6ba-b705987b663c 65bb54d2-6bf7-4a53-aa22-8abf71240005 +27 no results +28 no results +29 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-13] 1899.05493 1.054953 0.09931051 0.03675817 0.8707483 128 0.838178635 3077498f-10ce-4b5c-ba6a-9b6f439e8248 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +29 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--7] 1902.42212 4.422119 0.421677 0.06322134 0.890995264 188 0.8402361 39e48209-b3a4-41cf-b83d-78d92a054d12 dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +30 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-2] 1899.05493 1.054953 0.2612175 0.05961526 0.877551 129 0.8724958 34a5b91e-e473-4ed6-9a40-067e0cd944f9 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +30 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--2] 1902.42212 4.422119 0.308447272 0.0369433463 0.8960177 405 0.826731861 0bfc9541-70d5-4d50-89c4-351a87971133 dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +30 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-7] 1901.63 3.63 0.31029287 0.07687874 0.8857143 93 0.8900069 6c360eba-d726-44d9-a666-d0695d8448cf 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +30 Idose (1MEOX) (5TMS) BP Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1] 1897.25439 0.745605469 0.328630984 0.0649093 0.8397436 131 0.8301488 d00de57d-6fab-49d0-9aee-25e259da9180 ab025068-f464-4bc6-9c92-994c29387db2 6f4e926f-d7ef-47b6-a52c-91ff88ca567a +30 Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1] 1893.44385 4.55619574 0.3761082 0.0575649925 0.845815 192 0.810805559 2b364030-9fa7-4066-b685-52d7946110a6 00ce759f-d1f9-492e-89f7-b7400a34c72d da9d76f5-a2af-4fd1-89e1-c8426ad16980 +30 Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) [A189024-ambient-na-2] 1897.83862 0.161383286 0.3884204 0.04664788 0.8627451 308 0.7934234 c1d0193b-0442-41fe-aab0-fc2438624170 151fe4e1-8ae4-43fc-aa1f-cf6e2a62b7ff 471f9ab0-1cf5-40d3-ba88-edc2458d3242 +30 Allantoin (5TMS) Allantoin (5TMS) [A188009-ambient-na-4] 1896.99829 1.001709 0.3937276 0.0530314967 0.85 238 0.7980373 d943c34e-3a28-43a2-9cbc-a05ab6a7a506 a999f0d6-0285-41d9-a6ba-b705987b663c 65bb54d2-6bf7-4a53-aa22-8abf71240005 +30 Glucose, 2-amino-2-deoxy- (5TMS) MP Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--3] 1899.495 1.49494946 0.412831277 0.04613021 0.873711348 339 0.8028878 754097ce-c7df-40cb-bec1-ba8b0fad83f8 2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6 539fe164-0ea9-4509-bf37-fc9bc8073646 +31 no results +32 Galactose_3_5TMS Galactose_3_5TMS [A190022-ambient-na-1] 1896.3114 1.68858171 0.285083026 0.0468289033 0.8923077 232 0.838121355 ef78eeb1-ec7f-453d-90bd-cd1bf3b04153 f01236e3-4d1e-493a-bd99-3aca2801f86e 17441428-6e9c-4caf-84d5-561b494df795 +33 no results +34 no results +35 no results +36 no results +37 no results +38 no results +39 no results +40 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--6] 1902.42212 4.422119 0.277911574 0.06256395 0.732394338 104 0.729044855 6e056b61-4da9-46e3-970b-680a22e4afd0 dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +40 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-12] 1899.05493 1.054953 0.278482944 0.06262823 0.7394366 105 0.736245036 833ab58c-a8fa-4389-8b42-95e618cafb91 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +40 Idose (1MEOX) (5TMS) BP Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1] 1897.25439 0.745605469 0.280440927 0.0621944554 0.737931 107 0.732707858 d00de57d-6fab-49d0-9aee-25e259da9180 ab025068-f464-4bc6-9c92-994c29387db2 6f4e926f-d7ef-47b6-a52c-91ff88ca567a +40 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2] 1901.63 3.63 0.2874546 0.0645446256 0.768115938 106 0.7676177 27d4dcdd-d351-4976-8ef9-76a0cc53f631 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +40 Allantoin (5TMS) Allantoin (5TMS) [A188009-ambient-na-5] 1896.99829 1.001709 0.2895849 0.06674693 0.77692306 101 0.7805435 817f2a03-9df5-46e3-973c-b2a9675109cf a999f0d6-0285-41d9-a6ba-b705987b663c 65bb54d2-6bf7-4a53-aa22-8abf71240005 +40 Erythrose-4-phosphate (1MEOX) (4TMS) MP Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1] 1895.98438 2.01558065 0.2977326 0.0378339365 0.8798077 366 0.810132563 85927200-53a4-492a-ad57-0a7b1d8a6e85 d4f07f67-d45b-43b6-bd4c-d08708d1a7ad 2665f816-5c52-45ed-901e-4481cf048257 +40 Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1] 1893.44385 4.55619574 0.297866017 0.0522753857 0.788990855 172 0.7474291 2b364030-9fa7-4066-b685-52d7946110a6 00ce759f-d1f9-492e-89f7-b7400a34c72d da9d76f5-a2af-4fd1-89e1-c8426ad16980 +40 Glucose, 2-amino-2-deoxy- (5TMS) MP Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--3] 1899.495 1.49494946 0.3113892 0.0400636867 0.8685567 337 0.798404 754097ce-c7df-40cb-bec1-ba8b0fad83f8 2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6 539fe164-0ea9-4509-bf37-fc9bc8073646 +40 Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) [A189024-ambient-na-2] 1897.83862 0.161383286 0.3266352 0.042777203 0.857142866 306 0.7886923 c1d0193b-0442-41fe-aab0-fc2438624170 151fe4e1-8ae4-43fc-aa1f-cf6e2a62b7ff 471f9ab0-1cf5-40d3-ba88-edc2458d3242 +41 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-2] 1899.05493 1.054953 0.274106264 0.0659613 0.880952358 111 0.8493862 34a5b91e-e473-4ed6-9a40-067e0cd944f9 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +41 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--4] 1902.42212 4.422119 0.3795422 0.0640559047 0.8972973 166 0.846152842 aa553c8b-f188-48eb-ae82-5d7769781ff3 dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +41 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-7] 1901.63 3.63 0.388783872 0.09984397 0.8076923 63 0.7976193 6c360eba-d726-44d9-a666-d0695d8448cf 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +41 Idose (1MEOX) (5TMS) BP Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1] 1897.25439 0.745605469 0.411971271 0.07755114 0.8540146 117 0.807369 d00de57d-6fab-49d0-9aee-25e259da9180 ab025068-f464-4bc6-9c92-994c29387db2 6f4e926f-d7ef-47b6-a52c-91ff88ca567a +42 no results +43 no results +44 Hexadecenoic acid methyl ester, 9-(Z)-, n- Hexadecenoic acid methyl ester, 9-(Z)-, n- [A190014-ambient-n--1] 1897.67859 0.321411133 0.496792018 0.0564319454 0.8076923 252 0.7531352 1ac5af55-f8bc-49fd-9808-23a0722c0288 75683e89-302c-4280-a15e-e1187cd75ceb 75683e89-302c-4280-a15e-e1187cd75ceb +45 Allantoin (5TMS) Allantoin (5TMS) [A188009-ambient-na-5] 1896.99829 1.001709 0.240036309 0.0654703155 0.8660714 97 0.817842841 817f2a03-9df5-46e3-973c-b2a9675109cf a999f0d6-0285-41d9-a6ba-b705987b663c 65bb54d2-6bf7-4a53-aa22-8abf71240005 +45 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--6] 1902.42212 4.422119 0.295640856 0.06642703 0.8955224 120 0.846885443 6e056b61-4da9-46e3-970b-680a22e4afd0 dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +45 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-12] 1899.05493 1.054953 0.2960842 0.06672626 0.8947368 119 0.8462343 833ab58c-a8fa-4389-8b42-95e618cafb91 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +45 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2] 1901.63 3.63 0.30949235 0.07036958 0.896 112 0.8524104 27d4dcdd-d351-4976-8ef9-76a0cc53f631 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +45 Idose (1MEOX) (5TMS) BP Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1] 1897.25439 0.745605469 0.321015328 0.0684569553 0.8978102 123 0.8487915 d00de57d-6fab-49d0-9aee-25e259da9180 ab025068-f464-4bc6-9c92-994c29387db2 6f4e926f-d7ef-47b6-a52c-91ff88ca567a +46 no results +47 no results +48 no results +49 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2] 1901.63 3.63 0.339354962 0.06794906 0.789115667 116 0.7937466 27d4dcdd-d351-4976-8ef9-76a0cc53f631 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +49 Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-9] 1902.77417 4.77417 0.3519312 0.0481179468 0.858552635 261 0.8186131 8bbd7202-8794-4486-8b16-61d8dff4c5bd 87e988c4-f26c-4e03-9a40-1b0c0b36ca67 163bf790-e995-46a9-8059-446172ddca0f +49 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-1] 1899.05493 1.054953 0.359753639 0.040576715 0.8741419 382 0.809872568 e62d396e-0d3a-4414-88f0-021d5142f09b 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +49 Erythrose-4-phosphate (1MEOX) (4TMS) MP Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1] 1895.98438 2.01558065 0.360862046 0.04160232 0.8633093 360 0.797326 85927200-53a4-492a-ad57-0a7b1d8a6e85 d4f07f67-d45b-43b6-bd4c-d08708d1a7ad 2665f816-5c52-45ed-901e-4481cf048257 +49 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--9] 1902.42212 4.422119 0.369685978 0.0597649142 0.845410645 175 0.8303501 c1226b8e-944e-4d32-ae01-8a9d12465d34 dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +49 Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1] 1893.44385 4.55619574 0.373405039 0.0552105457 0.8897959 218 0.871291757 2b364030-9fa7-4066-b685-52d7946110a6 00ce759f-d1f9-492e-89f7-b7400a34c72d da9d76f5-a2af-4fd1-89e1-c8426ad16980 +49 Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) [A189024-ambient-na-2] 1897.83862 0.161383286 0.381997973 0.04606746 0.844444454 304 0.7836719 c1d0193b-0442-41fe-aab0-fc2438624170 151fe4e1-8ae4-43fc-aa1f-cf6e2a62b7ff 471f9ab0-1cf5-40d3-ba88-edc2458d3242 +49 Glucose, 2-amino-2-deoxy- (5TMS) MP Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--3] 1899.495 1.49494946 0.41416198 0.0457932577 0.86835444 343 0.810132265 754097ce-c7df-40cb-bec1-ba8b0fad83f8 2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6 539fe164-0ea9-4509-bf37-fc9bc8073646 +49 Allantoin (5TMS) Allantoin (5TMS) [A188009-ambient-na-4] 1896.99829 1.001709 0.456007272 0.0551366322 0.8933333 268 0.8647887 d943c34e-3a28-43a2-9cbc-a05ab6a7a506 a999f0d6-0285-41d9-a6ba-b705987b663c 65bb54d2-6bf7-4a53-aa22-8abf71240005 +50 no results +51 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2] 1901.63 3.63 0.123899154 0.04382828 0.8914729 115 0.859087646 27d4dcdd-d351-4976-8ef9-76a0cc53f631 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +51 Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-3] 1902.77417 4.77417 0.335227549 0.0710001141 0.864661634 115 0.820953369 6754fc3e-ad28-4576-b723-60aa4fa0790b 87e988c4-f26c-4e03-9a40-1b0c0b36ca67 163bf790-e995-46a9-8059-446172ddca0f +52 no results +53 no results +54 no results +55 no results +56 no results +57 Galactose_3_5TMS Galactose_3_5TMS [A190022-ambient-na-1] 1896.3114 1.68858171 0.3086605 0.0472080037 0.8050541 223 0.7846002 ef78eeb1-ec7f-453d-90bd-cd1bf3b04153 f01236e3-4d1e-493a-bd99-3aca2801f86e 17441428-6e9c-4caf-84d5-561b494df795 +57 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-2] 1899.05493 1.054953 0.432055831 0.0723674 0.8242424 136 0.8337416 34a5b91e-e473-4ed6-9a40-067e0cd944f9 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +57 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--8] 1902.42212 4.422119 0.440757215 0.0556150451 0.8245614 235 0.8042714 9c570b75-fe0c-43b8-9311-7b8af17dd55b dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +57 Glucose, 2-amino-2-deoxy- (5TMS) MP Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--8] 1899.495 1.49494946 0.482367963 0.0575781539 0.824742258 240 0.802868068 11e07008-ff9d-4d76-9b09-590beaa90f22 2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6 539fe164-0ea9-4509-bf37-fc9bc8073646 +57 Idose (1MEOX) (5TMS) BP Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1] 1897.25439 0.745605469 0.494594038 0.07413156 0.8333333 150 0.839251935 d00de57d-6fab-49d0-9aee-25e259da9180 ab025068-f464-4bc6-9c92-994c29387db2 6f4e926f-d7ef-47b6-a52c-91ff88ca567a +58 no results +59 no results +60 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-18] 1899.05493 1.054953 0.17318368 0.06273749 0.852272749 75 0.8504949 3468acbd-3fed-489b-b93d-b3c9beab9f82 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +60 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-7] 1901.63 3.63 0.175843075 0.0643232837 0.8235294 70 0.8236748 6c360eba-d726-44d9-a666-d0695d8448cf 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +60 Idose (1MEOX) (5TMS) BP Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1] 1897.25439 0.745605469 0.185437113 0.05092667 0.853146851 122 0.8227301 d00de57d-6fab-49d0-9aee-25e259da9180 ab025068-f464-4bc6-9c92-994c29387db2 6f4e926f-d7ef-47b6-a52c-91ff88ca567a +60 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--9] 1902.42212 4.422119 0.185893178 0.0448291861 0.854054034 158 0.802647948 c1226b8e-944e-4d32-ae01-8a9d12465d34 dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +60 Allantoin (5TMS) Allantoin (5TMS) [A188009-ambient-na-5] 1896.99829 1.001709 0.2467115 0.0623315349 0.8976378 114 0.88253355 817f2a03-9df5-46e3-973c-b2a9675109cf a999f0d6-0285-41d9-a6ba-b705987b663c 65bb54d2-6bf7-4a53-aa22-8abf71240005 +60 Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP Pyruvic acid, 4-hydroxyphenyl- (1MEOX) (2TMS) MP [A190013-ambient-no-9] 1902.77417 4.77417 0.2950538 0.04510935 0.8965517 260 0.8291562 8bbd7202-8794-4486-8b16-61d8dff4c5bd 87e988c4-f26c-4e03-9a40-1b0c0b36ca67 163bf790-e995-46a9-8059-446172ddca0f +60 Glucose, 2-amino-2-deoxy- (5TMS) MP Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--2] 1899.495 1.49494946 0.365909427 0.052255787 0.8955224 240 0.833884954 4c89b294-311e-4e11-8af3-8e80b969109f 2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6 539fe164-0ea9-4509-bf37-fc9bc8073646 +61 no results +62 no results +63 no results +64 no results +65 no results +66 no results +67 no results +68 no results +69 no results +70 no results +71 no results +72 no results +73 no results +74 no results +75 no results +76 Hexadecenoic acid methyl ester, 9-(Z)-, n- Hexadecenoic acid methyl ester, 9-(Z)-, n- [A190014-ambient-n--3] 1897.67859 0.321411133 0.4841707 0.070833 0.834196866 161 0.787648559 2e42e393-8070-47b8-a933-d3c41043d785 75683e89-302c-4280-a15e-e1187cd75ceb 75683e89-302c-4280-a15e-e1187cd75ceb +77 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-18] 1899.05493 1.054953 0.2844056 0.07994458 0.8876405 79 0.883293 3468acbd-3fed-489b-b93d-b3c9beab9f82 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +78 no results +79 no results +80 no results +81 no results +82 no results +83 no results +84 no results +85 no results +86 no results +87 no results +88 no results +89 no results +90 no results +91 no results +92 no results +93 no results +94 no results +95 no results +96 Nonadecane Nonadecane [A190001-ambient-n--1] 1900 2 0.08678086 0.0508967042 0.477611929 32 0.5542277 44b956d8-a487-4269-baee-49e6ba5658c3 5dff1f48-853a-4ce2-852c-81c871ef1da6 5dff1f48-853a-4ce2-852c-81c871ef1da6 +97 no results +98 no results +99 no results +100 no results +101 no results +102 no results +103 no results +104 no results +105 no results +106 Nonadecane Nonadecane [A190001-ambient-n--1] 1900 2 0.08444913 0.0502082668 0.477611929 32 0.5542277 44b956d8-a487-4269-baee-49e6ba5658c3 5dff1f48-853a-4ce2-852c-81c871ef1da6 5dff1f48-853a-4ce2-852c-81c871ef1da6 +107 Nonadecane Nonadecane [A190001-ambient-n--1] 1900 2 0.09447143 0.0523287952 0.5072464 35 0.5783457 44b956d8-a487-4269-baee-49e6ba5658c3 5dff1f48-853a-4ce2-852c-81c871ef1da6 5dff1f48-853a-4ce2-852c-81c871ef1da6 +108 no results +109 no results +110 no results +111 no results +112 Nonadecane Nonadecane [A190001-ambient-n--1] 1900 2 0.0940891653 0.0529965349 0.522388041 35 0.5863345 44b956d8-a487-4269-baee-49e6ba5658c3 5dff1f48-853a-4ce2-852c-81c871ef1da6 5dff1f48-853a-4ce2-852c-81c871ef1da6 +113 no results +114 no results +115 no results +116 no results +117 no results +118 no results +119 no results +120 Nonadecane Nonadecane [A190001-ambient-n--1] 1900 2 0.092078425 0.05282288 0.545454562 36 0.6008149 44b956d8-a487-4269-baee-49e6ba5658c3 5dff1f48-853a-4ce2-852c-81c871ef1da6 5dff1f48-853a-4ce2-852c-81c871ef1da6 +121 no results +122 no results +123 no results +124 Nonadecane Nonadecane [A190001-ambient-n--1] 1900 2 0.07481606 0.05036009 0.5423729 32 0.5744617 44b956d8-a487-4269-baee-49e6ba5658c3 5dff1f48-853a-4ce2-852c-81c871ef1da6 5dff1f48-853a-4ce2-852c-81c871ef1da6 +125 no results +126 Nonadecane Nonadecane [A190001-ambient-n--1] 1900 2 0.09435291 0.05307076 0.5671642 38 0.6182873 44b956d8-a487-4269-baee-49e6ba5658c3 5dff1f48-853a-4ce2-852c-81c871ef1da6 5dff1f48-853a-4ce2-852c-81c871ef1da6 +127 no results +128 no results +129 no results +130 no results +131 no results +132 no results +133 no results +134 no results +135 no results +136 Nonadecane Nonadecane [A190001-ambient-n--1] 1900 2 0.07581174 0.050269857 0.6 36 0.618036032 44b956d8-a487-4269-baee-49e6ba5658c3 5dff1f48-853a-4ce2-852c-81c871ef1da6 5dff1f48-853a-4ce2-852c-81c871ef1da6 +137 no results +138 no results +139 no results +140 no results +141 no results +142 Nonadecane Nonadecane [A190001-ambient-n--1] 1900 2 0.0759908259 0.0507539362 0.6101695 36 0.6193023 44b956d8-a487-4269-baee-49e6ba5658c3 5dff1f48-853a-4ce2-852c-81c871ef1da6 5dff1f48-853a-4ce2-852c-81c871ef1da6 +143 no results +144 no results +145 no results +146 no results +147 no results +148 no results +149 Nonadecane Nonadecane [A190001-ambient-n--1] 1900 2 0.06280607 0.0465373769 0.827586234 48 0.7647042 44b956d8-a487-4269-baee-49e6ba5658c3 5dff1f48-853a-4ce2-852c-81c871ef1da6 5dff1f48-853a-4ce2-852c-81c871ef1da6 +150 no results +151 no results +152 no results +153 no results +154 no results +155 no results +156 no results +157 no results +158 no results +159 no results +160 no results +161 no results +162 no results +163 no results +164 no results +165 no results +166 no results +167 no results +168 no results +169 Nonadecane Nonadecane [A190001-ambient-n--1] 1900 2 0.110666931 0.0607363 0.9 54 0.8493862 44b956d8-a487-4269-baee-49e6ba5658c3 5dff1f48-853a-4ce2-852c-81c871ef1da6 5dff1f48-853a-4ce2-852c-81c871ef1da6 +170 no results +171 Nonadecane Nonadecane [A190001-ambient-n--1] 1900 2 0.126968026 0.06616803 0.8965517 52 0.8236299 44b956d8-a487-4269-baee-49e6ba5658c3 5dff1f48-853a-4ce2-852c-81c871ef1da6 5dff1f48-853a-4ce2-852c-81c871ef1da6 +172 no results +173 no results +174 no results +175 no results +176 no results +177 no results +178 no results +179 no results +180 no results +181 no results +182 no results +183 no results +184 no results +185 no results +186 no results +187 no results +188 no results +189 no results +190 no results +191 no results +192 no results +193 no results +194 no results +195 no results +196 no results +197 no results +198 no results +199 no results +200 no results +201 no results +202 no results +203 no results +204 no results +205 no results +206 no results +207 no results +208 no results +209 no results +210 no results +211 no results +212 no results +213 no results +214 no results +215 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-24] 1899.05493 1.054953 0.111725941 0.04333297 0.689075649 82 0.72035563 d87f501a-9d45-4244-9461-f8dd1943930e 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +215 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--3] 1902.42212 4.422119 0.121540077 0.0373766236 0.6436782 112 0.678422451 5a6e8d9a-926f-4589-a67c-46ff9b93f7ca dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +215 Idose (1MEOX) (5TMS) BP Idose (1MEOX) (5TMS) BP [A191005-ambient-na-1] 1897.25439 0.745605469 0.12473502 0.03924205 0.6234568 101 0.6659031 d00de57d-6fab-49d0-9aee-25e259da9180 ab025068-f464-4bc6-9c92-994c29387db2 6f4e926f-d7ef-47b6-a52c-91ff88ca567a +215 Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-1] 1893.44385 4.55619574 0.1716096 0.0389701054 0.654867232 148 0.663134336 2b364030-9fa7-4066-b685-52d7946110a6 00ce759f-d1f9-492e-89f7-b7400a34c72d da9d76f5-a2af-4fd1-89e1-c8426ad16980 +215 Allantoin (5TMS) Allantoin (5TMS) [A188009-ambient-na-6] 1896.99829 1.001709 0.201827526 0.04762064 0.7247191 129 0.7480244 063fa226-ed62-4d9f-9d5c-ee52c0974e55 a999f0d6-0285-41d9-a6ba-b705987b663c 65bb54d2-6bf7-4a53-aa22-8abf71240005 +215 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2] 1901.63 3.63 0.203410134 0.0493563563 0.742514968 124 0.76602006 27d4dcdd-d351-4976-8ef9-76a0cc53f631 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +215 Erythrose-4-phosphate (1MEOX) (4TMS) MP Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-1] 1895.98438 2.01558065 0.21932818 0.0323174857 0.7952381 334 0.7466316 85927200-53a4-492a-ad57-0a7b1d8a6e85 d4f07f67-d45b-43b6-bd4c-d08708d1a7ad 2665f816-5c52-45ed-901e-4481cf048257 +216 no results +217 no results +218 no results +219 no results +220 no results +221 no results +222 no results +223 no results +224 no results +225 no results +226 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-20] 1899.05493 1.054953 0.186731711 0.04020852 0.5974026 138 0.6166982 8d439b60-424f-46f7-b996-c0c2114f797e 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +226 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--7] 1902.42212 4.422119 0.232166454 0.0416243374 0.4067164 109 0.504510641 39e48209-b3a4-41cf-b83d-78d92a054d12 dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +226 Idose (1MEOX) (5TMS) BP Idose (1MEOX) (5TMS) BP [A191005-ambient-na-2] 1897.25439 0.745605469 0.2555795 0.04512749 0.334661365 84 0.446271449 c1f0e928-1960-4643-b93b-81a20351ccd9 ab025068-f464-4bc6-9c92-994c29387db2 6f4e926f-d7ef-47b6-a52c-91ff88ca567a +226 Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2] 1893.44385 4.55619574 0.29649204 0.0328352377 0.6 330 0.608352542 8bf796f1-f7cf-4df5-afbc-979b0d95a383 00ce759f-d1f9-492e-89f7-b7400a34c72d da9d76f5-a2af-4fd1-89e1-c8426ad16980 +226 Galactose_3_5TMS Galactose_3_5TMS [A190022-ambient-na-1] 1896.3114 1.68858171 0.363172352 0.0492873862 0.408026755 122 0.504798055 ef78eeb1-ec7f-453d-90bd-cd1bf3b04153 f01236e3-4d1e-493a-bd99-3aca2801f86e 17441428-6e9c-4caf-84d5-561b494df795 +226 Glucose, 2-amino-2-deoxy- (5TMS) MP Glucose, 2-amino-2-deoxy- (5TMS) MP [A193015-ambient-DL--8] 1899.495 1.49494946 0.400953531 0.05295159 0.2972028 85 0.414242685 11e07008-ff9d-4d76-9b09-590beaa90f22 2b4d44b2-d5ac-4da4-9be6-a4ae9574e4a6 539fe164-0ea9-4509-bf37-fc9bc8073646 +226 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-7] 1901.63 3.63 0.453271121 0.0621097945 0.7617021 179 0.738404453 6c360eba-d726-44d9-a666-d0695d8448cf 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +226 Erythrose-4-phosphate (1MEOX) (4TMS) MP Erythrose-4-phosphate (1MEOX) (4TMS) MP [A191009-ambient-na-5] 1895.98438 2.01558065 0.483825535 0.0507976674 0.461333334 173 0.5301436 1b34c722-1fd3-4d61-a48b-da2614f96e23 d4f07f67-d45b-43b6-bd4c-d08708d1a7ad 2665f816-5c52-45ed-901e-4481cf048257 +227 no results +228 Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP Glucuronic acid-3,6-lactone (1MEOX) (3TMS) MP [A189014-ambient-na-2] 1893.44385 4.55619574 0.49236843 0.0423520021 0.5974499 328 0.6059947 8bf796f1-f7cf-4df5-afbc-979b0d95a383 00ce759f-d1f9-492e-89f7-b7400a34c72d da9d76f5-a2af-4fd1-89e1-c8426ad16980 +229 no results +230 no results +231 Glucose (1MEOX) (5TMS) BP Glucose (1MEOX) (5TMS) BP [A191001-ambient-na-24] 1899.05493 1.054953 0.191139191 0.0709223449 0.8947368 68 0.878837764 d87f501a-9d45-4244-9461-f8dd1943930e 68513255-fc44-4041-bc4b-4fd2fae7541d 0a2b3536-2245-4c0e-bdbc-495766eeec67 +231 Glucose, U-13C- (1MEOX) (5TMS) BP Glucose, U-13C- (1MEOX) (5TMS) BP [A191001-13C-na-2] 1901.63 3.63 0.193600208 0.0558800921 0.887096763 110 0.8399839 27d4dcdd-d351-4976-8ef9-76a0cc53f631 441faccb-2631-4e7d-b6ca-99437265ccb8 96441b61-2891-4e81-93dc-d0fc0ad175d4 +231 Galactose (1MEOX) (5TMS) BP Galactose (1MEOX) (5TMS) BP [A191002-ambient-DL--10] 1902.42212 4.422119 0.216909975 0.06141944 0.8869565 102 0.845184863 314b38dc-9bfb-4a7f-aaaa-bd80ef4ec82d dd3ea070-54a6-4ea7-b99b-a6e975fdd204 1c3ad0aa-ee78-4542-93b3-aa9fdf07add1 +231 Allantoin (5TMS) Allantoin (5TMS) [A188009-ambient-na-2] 1896.99829 1.001709 0.242943108 0.08852613 0.887096763 55 0.8791416 bb9eafcc-28ff-4a63-8786-2e5e1053b337 a999f0d6-0285-41d9-a6ba-b705987b663c 65bb54d2-6bf7-4a53-aa22-8abf71240005 +232 no results +233 no results +234 no results +235 no results +236 no results +237 no results +238 no results +239 no results +240 no results +241 no results +242 no results +243 no results +244 no results +245 no results +246 no results +247 no results +248 Nonadecane Nonadecane [A190001-ambient-n--1] 1900 2 0.05944854 0.04527639 0.7586207 44 0.7132295 44b956d8-a487-4269-baee-49e6ba5658c3 5dff1f48-853a-4ce2-852c-81c871ef1da6 5dff1f48-853a-4ce2-852c-81c871ef1da6 +249 no results +250 no results +251 no results +252 no results +253 no results +254 no results +255 no results +256 no results +257 no results +258 no results +259 no results +260 no results +261 no results +262 no results +263 no results +264 no results +265 no results +266 no results +267 no results +268 no results +269 no results +270 no results +271 no results +272 no results +273 no results +274 no results