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changeset 22:453fbe98925a draft

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" master branch Updating with tag :CI_COMMIT_TAG - - Fxx"
author fgiacomoni
date Fri, 20 Nov 2020 17:29:18 +0000
parents 63ba1cb240b7
children 2d8a310e86ce
files Dockerfile lib/hmdb.pm test-data/out_test02.html test-data/out_test02.tabular test-data/out_test02.txt test-data/out_test03.html test-data/out_test03.tabular test-data/out_test03.txt test-data/out_test04.html test-data/out_test04.tabular test-data/out_test04.txt wsdl_hmdb.pl wsdl_hmdb.xml
diffstat 13 files changed, 183 insertions(+), 128 deletions(-) [+]
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/Dockerfile	Fri Nov 20 17:29:18 2020 +0000
@@ -0,0 +1,53 @@
+# ref install: ubuntu 20.04
+FROM ubuntu:20.04
+
+# init var
+ARG DEBIAN_FRONTEND=noninteractive
+
+# set author
+MAINTAINER Franck Giacomoni <franck.giacomoni.fr>
+
+### 
+### [CONTAINER CORE FUNCTIONS]: 
+###   xxxx
+###   xxxx
+### [NOTES] 
+###   xxxx
+
+ENV PATH /opt/conda/bin:$PATH
+
+RUN apt-get -y update &&\
+    apt-get -y install build-essential \
+        cpanminus \
+        gzip \
+        wget \
+        bzip2 \
+        ca-certificates \
+        libglib2.0-0  \
+        libxext6  \
+        libsm6  \
+        libxrender1 \
+        libtext-csv-perl \
+        libxml-twig-perl \
+        libfile-share-perl
+
+RUN wget --quiet https://repo.anaconda.com/archive/Anaconda3-5.3.0-Linux-x86_64.sh -O ~/anaconda.sh && \
+    /bin/bash ~/anaconda.sh -b -p /opt/conda && \
+    rm ~/anaconda.sh && \
+    ln -s /opt/conda/etc/profile.d/conda.sh /etc/profile.d/conda.sh && \
+    echo ". /opt/conda/etc/profile.d/conda.sh" >> ~/.bashrc && \
+    echo "conda activate base" >> ~/.bashrc
+
+RUN cpan install ExtUtils::MakeMaker && \
+    cpan install File::ShareDir::Install && \
+    cpan install Module::Release && \
+    cpan install Archive::Zip && \
+    apt -y install git &&\
+    apt -y install python3 python3-pip && \
+    apt -y install virtualenv && \
+    pip install "pip>=7" && \
+    pip install -U git+git://github.com/galaxyproject/planemo.git && \
+    apt-get autoremove -y && \
+    apt-get clean && \
+    rm -rf /var/lib/apt/lists/* /tmp/* /var/tmp/*
+
--- a/lib/hmdb.pm	Thu Feb 14 08:36:52 2019 -0500
+++ b/lib/hmdb.pm	Fri Nov 20 17:29:18 2020 +0000
@@ -222,6 +222,55 @@
 }
 ## END of SUB
 
+
+=head2 METHOD checkHmdbUrlEntries
+
+	## Description : check a list of HMDB_IDs by testing what is the status of their uri (HTTP 200 or not)
+	## Input : $urlRoot, $entries
+	## Output : $validEntries
+	## Usage : my ( $validEntries ) = checkHmdbUrlEntries ( $entries ) ;
+	
+=cut
+## START of SUB
+sub checkHmdbUrlEntries {
+    ## Retrieve Values
+    my $self = shift ;
+    my ( $urlRoot, $clusters, $maxQuery ) = @_;
+    my ( @ValidResults, @validFeature ) = ( (), () ) ;
+    
+    foreach my $resultsByMass (@{$clusters}) {
+		my $currentQuery = 0 ;
+    	foreach my $feature (@{$resultsByMass}) {
+			
+			if ($feature->{ENTRY_ENTRY_ID}) {
+				
+				my $url = $urlRoot.$feature->{ENTRY_ENTRY_ID} ;
+		    	if ( get($url)) {
+		    		$currentQuery ++ ;
+		    		if ($currentQuery > $maxQuery) {
+    					last ;
+    				}
+    				else {
+			    		push (@validFeature, $feature) ;
+#			    		print "Url is valid ($url) - - add to final results\n" ;
+    				}
+		    	}
+		    	else {
+#		    		print "Url is NOT valid ($url) - - Deleting to final results\n" ;
+		    		next ;
+		    	}
+			}
+    	} # END FOREACH FEATURE
+    	my @tmp = @validFeature ;
+    	push (@ValidResults, \@tmp) ;
+    	@validFeature = () ;
+    } # END FOREACH RESULTS
+    
+    return (\@ValidResults) ;
+}
+### END of SUB
+
+
 =head2 METHOD testMatchesFromHmdbWithUA
 
 	## Description : test a single query with tests parameters on hmdb - get the status of the complete server infra.
--- a/test-data/out_test02.html	Thu Feb 14 08:36:52 2019 -0500
+++ b/test-data/out_test02.html	Fri Nov 20 17:29:18 2020 +0000
@@ -1,1 +1,1 @@
-<?xml version="1.0" encoding="UTF-8" ?><!DOCTYPE html><html lang="en"><head><meta charset="utf-8"><meta name="viewport" content="width=device-width, initial-scale=1.0"><meta name="description" content=""><meta name="author" content="INRA de Clermont-Ferrand"><title>Galaxy HMDB queries - All results</title><link rel="stylesheet" type="text/css" href="css.php" media="all"><link rel="stylesheet" type="text/css" href="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/style/simplePagination.css"/><!-- JavaScript --><script src="https://ajax.googleapis.com/ajax/libs/jquery/1.7.2/jquery.min.js"></script><script src="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/scripts/jquery.simplePagination.js"></script><style type="text/css">body {padding-top: 70px}div.lm-table-warning {  font-size: 1.4em;  font-weight: bold;  padding-right: 25px;  color: #21536a;  margin-left: 3px;}tr.green td  {background-color: #eaf2d3; color: black;}tr.blank td {background-color: #9999CC; color: black;}table {font-family:'Trebuchet MS',Arial,Helvetica,sans-serif;width:100%;border-collapse:collapse;}table.detail, table.detail tr.parent, table.detail td, table.detail th, table.detail tr.category {border-collapse:collapse;border:1px solid #98bf21;}table.detail th {font-size: 1.2em;text-align: center;padding-top: 5px;padding-bottom: 10px;background-color: #a7c942;color: #ffffff;}td.ca {text-align:center;}footer {  margin: 50px 0;}</style><script>function test(pageNumber){  var page="#page-id-"+pageNumber;  $('.select').hide() ; $(page).show()}</script></head><body><div class="container"><div class="lm-table-warning">Results of HMDB queries - Search params : Molecular specie = positive / delta (mass-to-charge ratio) = 0.001</div><div id="detail_table_source" style="display:none"></div><p><div id="choose"></div><p><div id="ms_search_0" class="ms-search-table"></div><!-- HeadRows--><table id="detail_table" class="detail"><col style="width:30px;"><!-- Ids (m/z)--><col style="width:30px;"><!-- Mass (m/z)--><col style="width:120px;"><!-- Met name--><col style="width:50px;"><!-- Cpd ID--><col style="width:40px;"><!-- formula--><col style="width:60px;"><!-- cpd mw--><col style="width:50px;"><!-- adduct --><col style="width:20px;"><!-- adduct type--><col style="width:60px;"><!-- adduct mw--><col style="width:50px;"><!-- delta--><col style="width:120px;"><!-- INCHI--><col style="width:20;"><!-- logP--><thead><th>ID from input</th><th>Mass (m/z)</th><th>Metabolite_Name</th><th>Compound_ID</th><th>Formula</th><th>Compound MW (Da)</th><th>Adduct</th><th>Adduct type</th><th>Adduct MW (Da)</th><th>Delta (ppm)</th><th>InChI Identifier</th><th>Predicted LogP (ALOGPS)</th></thead><tbody class="select" id="page-id-1"><tr class="white"><td class="ca" >mz_00001</td><td id="1" class="ca" >7.02080998</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Beryllium(2+)</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0002387" target="_blank" class="btn">HMDB0002387</a></td><td class="ca">Be</td><td class="ca">9.012182135</td><td class="ca">M+NH4-H2O</td><td class="ca">+</td><td class="ca">7.02033</td><td class="ca">68</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00002</td><td id="2" class="ca" >75.05547146</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">N-Nitrosodimethylamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0031419" target="_blank" class="btn">HMDB0031419</a></td><td class="ca">C2H6N2O</td><td class="ca">74.048012824</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.055289</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Acetohydrazide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0060428" target="_blank" class="btn">HMDB0060428</a></td><td class="ca">C2H6N2O</td><td class="ca">74.048012824</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.055289</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Glycinamid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0062472" target="_blank" class="btn">HMDB0062472</a></td><td class="ca">C2H6N2O</td><td class="ca">74.048012824</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.055289</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Creatine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000064" target="_blank" class="btn">HMDB0000064</a></td><td class="ca">C4H9N3O2</td><td class="ca">131.069476547</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">75.055288</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">3-Guanidinopropanoic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0013222" target="_blank" class="btn">HMDB0013222</a></td><td class="ca">C4H9N3O2</td><td class="ca">131.069476547</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">75.055288</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" >mz_00003</td><td id="3" class="ca" >75.08059797</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Pyrophosphate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000250" target="_blank" class="btn">HMDB0000250</a></td><td class="ca">H4O7P2</td><td class="ca">177.943225506</td><td class="ca">M+H+2Na</td><td class="ca">+</td><td class="ca">75.080599</td><td class="ca">0</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Pyrophosphate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0155221" target="_blank" class="btn">HMDB0155221</a></td><td class="ca">H4O7P2</td><td class="ca">177.943225506</td><td class="ca">M+H+2Na</td><td class="ca">+</td><td class="ca">75.080599</td><td class="ca">0</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">1-Butanol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0004327" target="_blank" class="btn">HMDB0004327</a></td><td class="ca">C4H10O</td><td class="ca">74.073164942</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.080441</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Tert-butanol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0031456" target="_blank" class="btn">HMDB0031456</a></td><td class="ca">C4H10O</td><td class="ca">74.073164942</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.080441</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Isobutanol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0006006" target="_blank" class="btn">HMDB0006006</a></td><td class="ca">C4H10O</td><td class="ca">74.073164942</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.080441</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00004</td><td id="4" class="ca" >76.03942694</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">L-Aspartic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000191" target="_blank" class="btn">HMDB0000191</a></td><td class="ca">C4H7NO4</td><td class="ca">133.037507717</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">76.039304</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Glycinate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0161401" target="_blank" class="btn">HMDB0161401</a></td><td class="ca">C2H4NO2</td><td class="ca">74.024751953</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.039304</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Ethyl nitrite</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0031239" target="_blank" class="btn">HMDB0031239</a></td><td class="ca">C2H5NO2</td><td class="ca">75.032028409</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.039304</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Aspartic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0062186" target="_blank" class="btn">HMDB0062186</a></td><td class="ca">C4H7NO4</td><td class="ca">133.037507709</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">76.039304</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Aspartic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0062501" target="_blank" class="btn">HMDB0062501</a></td><td class="ca">C4H7NO4</td><td class="ca">133.037507709</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">76.039304</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr></tbody><tbody class="select" id="page-id-2"><tr class="white"><td class="ca" >mz_00005</td><td id="5" class="ca" >76.07584477</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Propanolamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0140038" target="_blank" class="btn">HMDB0140038</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413915</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">N-Methylethanolamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0142449" target="_blank" class="btn">HMDB0142449</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413914</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Trimethylamine N-oxide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000925" target="_blank" class="btn">HMDB0000925</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413915</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">1-amino-propan-2-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0012136" target="_blank" class="btn">HMDB0012136</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413915</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">2-[ethyl(1-hydroxyethyl)amino]ethan-1-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0168716" target="_blank" class="btn">HMDB0168716</a></td><td class="ca">C6H15NO2</td><td class="ca">133.110278727</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">76.075689</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00006</td><td id="6" class="ca" >76.07593168</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Propanolamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0140038" target="_blank" class="btn">HMDB0140038</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413915</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">N-Methylethanolamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0142449" target="_blank" class="btn">HMDB0142449</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413914</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Trimethylamine N-oxide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000925" target="_blank" class="btn">HMDB0000925</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413915</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">1-amino-propan-2-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0012136" target="_blank" class="btn">HMDB0012136</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413915</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">2-[ethyl(1-hydroxyethyl)amino]ethan-1-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0168716" target="_blank" class="btn">HMDB0168716</a></td><td class="ca">C6H15NO2</td><td class="ca">133.110278727</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">76.075689</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr></tbody></table></div><div class="container"><hr><footer><div class="row">  <div class="col-lg-12"><p>Copyright &copy; INRA, N Paulhe, F Giacomoni 2014 </p>  </div> </div> </footer></div><script language="javascript">$(function() {$('#choose').pagination({items: 2,itemsOnPage: 1,currentPage: 1,onInit: function () { test(1); },cssStyle: 'light-theme',onPageClick: function(pageNumber){test(pageNumber)}}).pagination('redraw');});</script></body></html>
\ No newline at end of file
+<?xml version="1.0" encoding="UTF-8" ?><!DOCTYPE html><html lang="en"><head><meta charset="utf-8"><meta name="viewport" content="width=device-width, initial-scale=1.0"><meta name="description" content=""><meta name="author" content="INRA de Clermont-Ferrand"><title>Galaxy HMDB queries - All results</title><link rel="stylesheet" type="text/css" href="css.php" media="all"><link rel="stylesheet" type="text/css" href="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/style/simplePagination.css"/><!-- JavaScript --><script src="https://ajax.googleapis.com/ajax/libs/jquery/1.7.2/jquery.min.js"></script><script src="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/scripts/jquery.simplePagination.js"></script><style type="text/css">body {padding-top: 70px}div.lm-table-warning {  font-size: 1.4em;  font-weight: bold;  padding-right: 25px;  color: #21536a;  margin-left: 3px;}tr.green td  {background-color: #eaf2d3; color: black;}tr.blank td {background-color: #9999CC; color: black;}table {font-family:'Trebuchet MS',Arial,Helvetica,sans-serif;width:100%;border-collapse:collapse;}table.detail, table.detail tr.parent, table.detail td, table.detail th, table.detail tr.category {border-collapse:collapse;border:1px solid #98bf21;}table.detail th {font-size: 1.2em;text-align: center;padding-top: 5px;padding-bottom: 10px;background-color: #a7c942;color: #ffffff;}td.ca {text-align:center;}footer {  margin: 50px 0;}</style><script>function test(pageNumber){  var page="#page-id-"+pageNumber;  $('.select').hide() ; $(page).show()}</script></head><body><div class="container"><div class="lm-table-warning">Results of HMDB queries - Search params : Molecular specie = positive / delta (mass-to-charge ratio) = 0.001</div><div id="detail_table_source" style="display:none"></div><p><div id="choose"></div><p><div id="ms_search_0" class="ms-search-table"></div><!-- HeadRows--><table id="detail_table" class="detail"><col style="width:30px;"><!-- Ids (m/z)--><col style="width:30px;"><!-- Mass (m/z)--><col style="width:120px;"><!-- Met name--><col style="width:50px;"><!-- Cpd ID--><col style="width:40px;"><!-- formula--><col style="width:60px;"><!-- cpd mw--><col style="width:50px;"><!-- adduct --><col style="width:20px;"><!-- adduct type--><col style="width:60px;"><!-- adduct mw--><col style="width:50px;"><!-- delta--><col style="width:120px;"><!-- INCHI--><col style="width:20;"><!-- logP--><thead><th>ID from input</th><th>Mass (m/z)</th><th>Metabolite_Name</th><th>Compound_ID</th><th>Formula</th><th>Compound MW (Da)</th><th>Adduct</th><th>Adduct type</th><th>Adduct MW (Da)</th><th>Delta (ppm)</th><th>InChI Identifier</th><th>Predicted LogP (ALOGPS)</th></thead><tbody class="select" id="page-id-1"><tr class="white"><td class="ca" >mz_00001</td><td id="1" class="ca" >7.02080998</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Beryllium</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0002387" target="_blank" class="btn">HMDB0002387</a></td><td class="ca">Be</td><td class="ca">9.012182135</td><td class="ca">M+NH4-H2O</td><td class="ca">+</td><td class="ca">7.02033</td><td class="ca">68</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00002</td><td id="2" class="ca" >75.05547146</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">glycinamide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0062472" target="_blank" class="btn">HMDB0062472</a></td><td class="ca">C2H6N2O</td><td class="ca">74.048012824</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.055289</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">N-Nitrosodimethylamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0031419" target="_blank" class="btn">HMDB0031419</a></td><td class="ca">C2H6N2O</td><td class="ca">74.048012824</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.055289</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Acetylhydrazine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0060428" target="_blank" class="btn">HMDB0060428</a></td><td class="ca">C2H6N2O</td><td class="ca">74.048012824</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.055289</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Creatine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000064" target="_blank" class="btn">HMDB0000064</a></td><td class="ca">C4H9N3O2</td><td class="ca">131.069476547</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">75.055288</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Beta-Guanidinopropionic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0013222" target="_blank" class="btn">HMDB0013222</a></td><td class="ca">C4H9N3O2</td><td class="ca">131.069476547</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">75.055288</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" >mz_00003</td><td id="3" class="ca" >75.08059797</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Pyrophosphate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000250" target="_blank" class="btn">HMDB0000250</a></td><td class="ca">H4O7P2</td><td class="ca">177.943225506</td><td class="ca">M+H+2Na</td><td class="ca">+</td><td class="ca">75.080599</td><td class="ca">0</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Ethanol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000108" target="_blank" class="btn">HMDB0000108</a></td><td class="ca">C2H6O</td><td class="ca">46.041864814</td><td class="ca">2M+H-H2O</td><td class="ca">+</td><td class="ca">75.08053</td><td class="ca">1</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">2-Methylpropan-2-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0031456" target="_blank" class="btn">HMDB0031456</a></td><td class="ca">C4H10O</td><td class="ca">74.073164942</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.080441</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">1-Butanol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0004327" target="_blank" class="btn">HMDB0004327</a></td><td class="ca">C4H10O</td><td class="ca">74.073164942</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.080441</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2E)-enyl ether"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0062326" target="_blank" class="btn">HMDB0062326</a></td><td class="ca">C4H10O</td><td class="ca">74.073164942</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.080441</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00004</td><td id="4" class="ca" >76.03942694</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">L-Aspartic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000191" target="_blank" class="btn">HMDB0000191</a></td><td class="ca">C4H7NO4</td><td class="ca">133.037507717</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">76.039304</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Ethyl nitrite</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0031239" target="_blank" class="btn">HMDB0031239</a></td><td class="ca">C2H5NO2</td><td class="ca">75.032028409</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.039304</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Iminodiacetic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0011753" target="_blank" class="btn">HMDB0011753</a></td><td class="ca">C4H7NO4</td><td class="ca">133.037507717</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">76.039304</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Glycine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000123" target="_blank" class="btn">HMDB0000123</a></td><td class="ca">C2H5NO2</td><td class="ca">75.032028409</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.039304</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Acetohydroxamic Acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0014691" target="_blank" class="btn">HMDB0014691</a></td><td class="ca">C2H5NO2</td><td class="ca">75.032028409</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.039304</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr></tbody><tbody class="select" id="page-id-2"><tr class="white"><td class="ca" >mz_00005</td><td id="5" class="ca" >76.07584477</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">3-aminopropan-1-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0140038" target="_blank" class="btn">HMDB0140038</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413915</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">N-monomethylethanolamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0142449" target="_blank" class="btn">HMDB0142449</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413914</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Trimethylamine N-oxide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000925" target="_blank" class="btn">HMDB0000925</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413915</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">1-Amino-propan-2-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0012136" target="_blank" class="btn">HMDB0012136</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413915</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Methyloxirane</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0031558" target="_blank" class="btn">HMDB0031558</a></td><td class="ca">C3H6O</td><td class="ca">58.041864814</td><td class="ca">M+NH4</td><td class="ca">+</td><td class="ca">76.075688</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00006</td><td id="6" class="ca" >76.07593168</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">3-aminopropan-1-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0140038" target="_blank" class="btn">HMDB0140038</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413915</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">N-monomethylethanolamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0142449" target="_blank" class="btn">HMDB0142449</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413914</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Trimethylamine N-oxide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000925" target="_blank" class="btn">HMDB0000925</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413915</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">1-Amino-propan-2-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0012136" target="_blank" class="btn">HMDB0012136</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413915</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Methyloxirane</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0031558" target="_blank" class="btn">HMDB0031558</a></td><td class="ca">C3H6O</td><td class="ca">58.041864814</td><td class="ca">M+NH4</td><td class="ca">+</td><td class="ca">76.075688</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr></tbody></table></div><div class="container"><hr><footer><div class="row">  <div class="col-lg-12"><p>Copyright &copy; INRA, N Paulhe, F Giacomoni 2014 </p>  </div> </div> </footer></div><script language="javascript">$(function() {$('#choose').pagination({items: 2,itemsOnPage: 1,currentPage: 1,onInit: function () { test(1); },cssStyle: 'light-theme',onPageClick: 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\ No newline at end of file
--- a/test-data/out_test02.tabular	Thu Feb 14 08:36:52 2019 -0500
+++ b/test-data/out_test02.tabular	Fri Nov 20 17:29:18 2020 +0000
@@ -1,7 +1,7 @@
 id	mz	rt	hmdb(delta::name::mz::formula::adduct::id)
-1	7.02080998	49.38210915	68::[Beryllium(2+)]::9.012182135::Be::[M+NH4-H2O]::HMDB0002387
-2	75.05547146	0.658528069	"2::[N-Nitrosodimethylamine]::74.048012824::C2H6N2O::[M+H]::HMDB0031419 | 2::[Acetohydrazide]::74.048012824::C2H6N2O::[M+H]::HMDB0060428 | 2::[Glycinamid]::74.048012824::C2H6N2O::[M+H]::HMDB0062472 | 2::[Creatine]::131.069476547::C4H9N3O2::[M+H+NH4]::HMDB0000064 | 2::[3-Guanidinopropanoic acid]::131.069476547::C4H9N3O2::[M+H+NH4]::HMDB0013222"
-3	75.08059797	1743.94267	"0::[Pyrophosphate]::177.943225506::H4O7P2::[M+H+2Na]::HMDB0000250 | 0::[Pyrophosphate]::177.943225506::H4O7P2::[M+H+2Na]::HMDB0155221 | 2::[1-Butanol]::74.073164942::C4H10O::[M+H]::HMDB0004327 | 2::[Tert-butanol]::74.073164942::C4H10O::[M+H]::HMDB0031456 | 2::[Isobutanol]::74.073164942::C4H10O::[M+H]::HMDB0006006"
-4	76.03942694	51.23158899	"2::[L-Aspartic acid]::133.037507717::C4H7NO4::[M+H+NH4]::HMDB0000191 | 2::[Glycinate]::74.024751953::C2H4NO2::[M+H]::HMDB0161401 | 2::[Ethyl nitrite]::75.032028409::C2H5NO2::[M+H]::HMDB0031239 | 2::[Aspartic acid]::133.037507709::C4H7NO4::[M+H+NH4]::HMDB0062186 | 2::[Aspartic acid]::133.037507709::C4H7NO4::[M+H+NH4]::HMDB0062501"
-5	76.07584477	50.51249853	"2::[Propanolamine]::75.068413915::C3H9NO::[M+H]::HMDB0140038 | 2::[N-Methylethanolamine]::75.068413914::C3H9NO::[M+H]::HMDB0142449 | 2::[Trimethylamine N-oxide]::75.068413915::C3H9NO::[M+H]::HMDB0000925 | 2::[1-amino-propan-2-ol]::75.068413915::C3H9NO::[M+H]::HMDB0012136 | 2::[2-[ethyl(1-hydroxyethyl)amino]ethan-1-ol]::133.110278727::C6H15NO2::[M+H+NH4]::HMDB0168716"
-6	76.07593168	0.149308136	"3::[Propanolamine]::75.068413915::C3H9NO::[M+H]::HMDB0140038 | 3::[N-Methylethanolamine]::75.068413914::C3H9NO::[M+H]::HMDB0142449 | 3::[Trimethylamine N-oxide]::75.068413915::C3H9NO::[M+H]::HMDB0000925 | 3::[1-amino-propan-2-ol]::75.068413915::C3H9NO::[M+H]::HMDB0012136 | 3::[2-[ethyl(1-hydroxyethyl)amino]ethan-1-ol]::133.110278727::C6H15NO2::[M+H+NH4]::HMDB0168716"
+1	7.02080998	49.38210915	68::[Beryllium]::9.012182135::Be::[M+NH4-H2O]::HMDB0002387
+2	75.05547146	0.658528069	"2::[glycinamide]::74.048012824::C2H6N2O::[M+H]::HMDB0062472 | 2::[N-Nitrosodimethylamine]::74.048012824::C2H6N2O::[M+H]::HMDB0031419 | 2::[Acetylhydrazine]::74.048012824::C2H6N2O::[M+H]::HMDB0060428 | 2::[Creatine]::131.069476547::C4H9N3O2::[M+H+NH4]::HMDB0000064 | 2::[Beta-Guanidinopropionic acid]::131.069476547::C4H9N3O2::[M+H+NH4]::HMDB0013222"
+3	75.08059797	1743.94267	"0::[Pyrophosphate]::177.943225506::H4O7P2::[M+H+2Na]::HMDB0000250 | 1::[Ethanol]::46.041864814::C2H6O::[2M+H-H2O]::HMDB0000108 | 2::[2-Methylpropan-2-ol]::74.073164942::C4H10O::[M+H]::HMDB0031456 | 2::[1-Butanol]::74.073164942::C4H10O::[M+H]::HMDB0004327 | 2::[""1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2E)-enyl ether""]::74.073164942::C4H10O::[M+H]::HMDB0062326"
+4	76.03942694	51.23158899	"2::[L-Aspartic acid]::133.037507717::C4H7NO4::[M+H+NH4]::HMDB0000191 | 2::[Ethyl nitrite]::75.032028409::C2H5NO2::[M+H]::HMDB0031239 | 2::[Iminodiacetic acid]::133.037507717::C4H7NO4::[M+H+NH4]::HMDB0011753 | 2::[Glycine]::75.032028409::C2H5NO2::[M+H]::HMDB0000123 | 2::[Acetohydroxamic Acid]::75.032028409::C2H5NO2::[M+H]::HMDB0014691"
+5	76.07584477	50.51249853	"2::[3-aminopropan-1-ol]::75.068413915::C3H9NO::[M+H]::HMDB0140038 | 2::[N-monomethylethanolamine]::75.068413914::C3H9NO::[M+H]::HMDB0142449 | 2::[Trimethylamine N-oxide]::75.068413915::C3H9NO::[M+H]::HMDB0000925 | 2::[1-Amino-propan-2-ol]::75.068413915::C3H9NO::[M+H]::HMDB0012136 | 2::[Methyloxirane]::58.041864814::C3H6O::[M+NH4]::HMDB0031558"
+6	76.07593168	0.149308136	"3::[3-aminopropan-1-ol]::75.068413915::C3H9NO::[M+H]::HMDB0140038 | 3::[N-monomethylethanolamine]::75.068413914::C3H9NO::[M+H]::HMDB0142449 | 3::[Trimethylamine N-oxide]::75.068413915::C3H9NO::[M+H]::HMDB0000925 | 3::[1-Amino-propan-2-ol]::75.068413915::C3H9NO::[M+H]::HMDB0012136 | 3::[Methyloxirane]::58.041864814::C3H6O::[M+NH4]::HMDB0031558"
--- a/test-data/out_test02.txt	Thu Feb 14 08:36:52 2019 -0500
+++ b/test-data/out_test02.txt	Fri Nov 20 17:29:18 2020 +0000
@@ -1,27 +1,27 @@
 ID	Query(Da)	Delta(ppm)	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
-mz_00001	7.02080998	68	[Beryllium(2+)]	9.012182135	Be	[M+NH4-H2O]	7.02033	HMDB0002387
+mz_00001	7.02080998	68	[Beryllium]	9.012182135	Be	[M+NH4-H2O]	7.02033	HMDB0002387
+mz_00002	75.05547146	2	[glycinamide]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB0062472
 mz_00002	75.05547146	2	[N-Nitrosodimethylamine]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB0031419
-mz_00002	75.05547146	2	[Acetohydrazide]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB0060428
-mz_00002	75.05547146	2	[Glycinamid]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB0062472
+mz_00002	75.05547146	2	[Acetylhydrazine]	74.048012824	C2H6N2O	[M+H]	75.055289	HMDB0060428
 mz_00002	75.05547146	2	[Creatine]	131.069476547	C4H9N3O2	[M+H+NH4]	75.055288	HMDB0000064
-mz_00002	75.05547146	2	[3-Guanidinopropanoic acid]	131.069476547	C4H9N3O2	[M+H+NH4]	75.055288	HMDB0013222
+mz_00002	75.05547146	2	[Beta-Guanidinopropionic acid]	131.069476547	C4H9N3O2	[M+H+NH4]	75.055288	HMDB0013222
 mz_00003	75.08059797	0	[Pyrophosphate]	177.943225506	H4O7P2	[M+H+2Na]	75.080599	HMDB0000250
-mz_00003	75.08059797	0	[Pyrophosphate]	177.943225506	H4O7P2	[M+H+2Na]	75.080599	HMDB0155221
+mz_00003	75.08059797	1	[Ethanol]	46.041864814	C2H6O	[2M+H-H2O]	75.08053	HMDB0000108
+mz_00003	75.08059797	2	[2-Methylpropan-2-ol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0031456
 mz_00003	75.08059797	2	[1-Butanol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0004327
-mz_00003	75.08059797	2	[Tert-butanol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0031456
-mz_00003	75.08059797	2	[Isobutanol]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0006006
+mz_00003	75.08059797	2	["1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2E)-enyl ether"]	74.073164942	C4H10O	[M+H]	75.080441	HMDB0062326
 mz_00004	76.03942694	2	[L-Aspartic acid]	133.037507717	C4H7NO4	[M+H+NH4]	76.039304	HMDB0000191
-mz_00004	76.03942694	2	[Glycinate]	74.024751953	C2H4NO2	[M+H]	76.039304	HMDB0161401
 mz_00004	76.03942694	2	[Ethyl nitrite]	75.032028409	C2H5NO2	[M+H]	76.039304	HMDB0031239
-mz_00004	76.03942694	2	[Aspartic acid]	133.037507709	C4H7NO4	[M+H+NH4]	76.039304	HMDB0062186
-mz_00004	76.03942694	2	[Aspartic acid]	133.037507709	C4H7NO4	[M+H+NH4]	76.039304	HMDB0062501
-mz_00005	76.07584477	2	[Propanolamine]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0140038
-mz_00005	76.07584477	2	[N-Methylethanolamine]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0142449
+mz_00004	76.03942694	2	[Iminodiacetic acid]	133.037507717	C4H7NO4	[M+H+NH4]	76.039304	HMDB0011753
+mz_00004	76.03942694	2	[Glycine]	75.032028409	C2H5NO2	[M+H]	76.039304	HMDB0000123
+mz_00004	76.03942694	2	[Acetohydroxamic Acid]	75.032028409	C2H5NO2	[M+H]	76.039304	HMDB0014691
+mz_00005	76.07584477	2	[3-aminopropan-1-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0140038
+mz_00005	76.07584477	2	[N-monomethylethanolamine]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0142449
 mz_00005	76.07584477	2	[Trimethylamine N-oxide]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0000925
-mz_00005	76.07584477	2	[1-amino-propan-2-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0012136
-mz_00005	76.07584477	2	[2-[ethyl(1-hydroxyethyl)amino]ethan-1-ol]	133.110278727	C6H15NO2	[M+H+NH4]	76.075689	HMDB0168716
-mz_00006	76.07593168	3	[Propanolamine]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0140038
-mz_00006	76.07593168	3	[N-Methylethanolamine]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0142449
+mz_00005	76.07584477	2	[1-Amino-propan-2-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0012136
+mz_00005	76.07584477	2	[Methyloxirane]	58.041864814	C3H6O	[M+NH4]	76.075688	HMDB0031558
+mz_00006	76.07593168	3	[3-aminopropan-1-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0140038
+mz_00006	76.07593168	3	[N-monomethylethanolamine]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0142449
 mz_00006	76.07593168	3	[Trimethylamine N-oxide]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0000925
-mz_00006	76.07593168	3	[1-amino-propan-2-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0012136
-mz_00006	76.07593168	3	[2-[ethyl(1-hydroxyethyl)amino]ethan-1-ol]	133.110278727	C6H15NO2	[M+H+NH4]	76.075689	HMDB0168716
+mz_00006	76.07593168	3	[1-Amino-propan-2-ol]	75.068413915	C3H9NO	[M+H]	76.07569	HMDB0012136
+mz_00006	76.07593168	3	[Methyloxirane]	58.041864814	C3H6O	[M+NH4]	76.075688	HMDB0031558
--- a/test-data/out_test03.html	Thu Feb 14 08:36:52 2019 -0500
+++ b/test-data/out_test03.html	Fri Nov 20 17:29:18 2020 +0000
@@ -1,1 +1,1 @@
-<?xml version="1.0" encoding="UTF-8" ?><!DOCTYPE html><html lang="en"><head><meta charset="utf-8"><meta name="viewport" content="width=device-width, initial-scale=1.0"><meta name="description" content=""><meta name="author" content="INRA de Clermont-Ferrand"><title>Galaxy HMDB queries - All results</title><link rel="stylesheet" type="text/css" href="css.php" media="all"><link rel="stylesheet" type="text/css" href="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/style/simplePagination.css"/><!-- JavaScript --><script src="https://ajax.googleapis.com/ajax/libs/jquery/1.7.2/jquery.min.js"></script><script src="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/scripts/jquery.simplePagination.js"></script><style type="text/css">body {padding-top: 70px}div.lm-table-warning {  font-size: 1.4em;  font-weight: bold;  padding-right: 25px;  color: #21536a;  margin-left: 3px;}tr.green td  {background-color: #eaf2d3; color: black;}tr.blank td {background-color: #9999CC; color: black;}table {font-family:'Trebuchet MS',Arial,Helvetica,sans-serif;width:100%;border-collapse:collapse;}table.detail, table.detail tr.parent, table.detail td, table.detail th, table.detail tr.category {border-collapse:collapse;border:1px solid #98bf21;}table.detail th {font-size: 1.2em;text-align: center;padding-top: 5px;padding-bottom: 10px;background-color: #a7c942;color: #ffffff;}td.ca {text-align:center;}footer {  margin: 50px 0;}</style><script>function test(pageNumber){  var page="#page-id-"+pageNumber;  $('.select').hide() ; $(page).show()}</script></head><body><div class="container"><div class="lm-table-warning">Results of HMDB queries - Search params : Molecular specie = positive / delta (mass-to-charge ratio) = 0.05</div><div id="detail_table_source" style="display:none"></div><p><div id="choose"></div><p><div id="ms_search_0" class="ms-search-table"></div><!-- HeadRows--><table id="detail_table" class="detail"><col style="width:30px;"><!-- Ids (m/z)--><col style="width:30px;"><!-- Mass (m/z)--><col style="width:120px;"><!-- Met name--><col style="width:50px;"><!-- Cpd ID--><col style="width:40px;"><!-- formula--><col style="width:60px;"><!-- cpd mw--><col style="width:50px;"><!-- adduct --><col style="width:20px;"><!-- adduct type--><col style="width:60px;"><!-- adduct mw--><col style="width:50px;"><!-- delta--><col style="width:120px;"><!-- INCHI--><col style="width:20;"><!-- logP--><thead><th>ID from input</th><th>Mass (m/z)</th><th>Metabolite_Name</th><th>Compound_ID</th><th>Formula</th><th>Compound MW (Da)</th><th>Adduct</th><th>Adduct type</th><th>Adduct MW (Da)</th><th>Delta (ppm)</th><th>InChI Identifier</th><th>Predicted LogP (ALOGPS)</th></thead><tbody class="select" id="page-id-1"><tr class="white"><td class="ca" >mz_00001</td><td id="1" class="ca" >175.01</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"2-{[5,6-dihydroxy-3-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0149376" target="_blank" class="btn">HMDB0149376</a></td><td class="ca">C19H16O14S</td><td class="ca">500.026076369</td><td class="ca">M+2H+Na</td><td class="ca">+</td><td class="ca">175.009949</td><td class="ca">0</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"2-({5,6-dihydroxy-4-oxo-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3-hydroxybutanedioic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0149375" target="_blank" class="btn">HMDB0149375</a></td><td class="ca">C19H16O14S</td><td class="ca">500.026076369</td><td class="ca">M+2H+Na</td><td class="ca">+</td><td class="ca">175.009949</td><td class="ca">0</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"2-hydroxy-3-({5-hydroxy-3-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)butanedioic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0149391" target="_blank" class="btn">HMDB0149391</a></td><td class="ca">C19H16O14S</td><td class="ca">500.026076369</td><td class="ca">M+2H+Na</td><td class="ca">+</td><td class="ca">175.009949</td><td class="ca">0</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0149392" target="_blank" class="btn">HMDB0149392</a></td><td class="ca">C19H16O14S</td><td class="ca">500.026076369</td><td class="ca">M+2H+Na</td><td class="ca">+</td><td class="ca">175.009949</td><td class="ca">0</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"2-({5,8-dihydroxy-4-oxo-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3-hydroxybutanedioic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0149418" target="_blank" class="btn">HMDB0149418</a></td><td class="ca">C19H16O14S</td><td class="ca">500.026076369</td><td class="ca">M+2H+Na</td><td class="ca">+</td><td class="ca">175.009949</td><td class="ca">0</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00002</td><td id="2" class="ca" >238.19</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">"(4Z,7Z)-Deca-4,7-dien-1-ol"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0163116" target="_blank" class="btn">HMDB0163116</a></td><td class="ca">C10H18O</td><td class="ca">154.1357652</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">CTK8I1689</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0187564" target="_blank" class="btn">HMDB0187564</a></td><td class="ca">C10H18O</td><td class="ca">154.1357652</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">(S)-alpha-Terpineol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0004043" target="_blank" class="btn">HMDB0004043</a></td><td class="ca">C10H18O</td><td class="ca">154.135765198</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">(S)-alpha-Terpineol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0036086" target="_blank" class="btn">HMDB0036086</a></td><td class="ca">C10H18O</td><td class="ca">154.135765198</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Eucalyptol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0004472" target="_blank" class="btn">HMDB0004472</a></td><td class="ca">C10H18O</td><td class="ca">154.1357652</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" >mz_00003</td><td id="3" class="ca" >420.16</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">N-Desmethyl-O-hydroxy rosiglitazone</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0060836" target="_blank" class="btn">HMDB0060836</a></td><td class="ca">C17H17N3O4S</td><td class="ca">359.093976737</td><td class="ca">M+IsoProp+H</td><td class="ca">+</td><td class="ca">420.159317</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">N-Desmethyl-p-hydroxyrosiglitazone</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0060838" target="_blank" class="btn">HMDB0060838</a></td><td class="ca">C17H17N3O4S</td><td class="ca">359.093976737</td><td class="ca">M+IsoProp+H</td><td class="ca">+</td><td class="ca">420.159317</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"6-[(5-carboxy-3-methylpentanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0160148" target="_blank" class="btn">HMDB0160148</a></td><td class="ca">C13H20O10</td><td class="ca">336.105646844</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">420.160757</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"6-[(5-carboxy-4-methylpentanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0160149" target="_blank" class="btn">HMDB0160149</a></td><td class="ca">C13H20O10</td><td class="ca">336.105646844</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">420.160757</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"6-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0165020" target="_blank" class="btn">HMDB0165020</a></td><td class="ca">C13H20O10</td><td class="ca">336.105646844</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">420.160757</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00004</td><td id="4" class="ca" >780.32</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">"3,4,5-trihydroxy-6-{[4-(methoxymethyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-5-yl]oxy}oxane-2-carboxylic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0162081" target="_blank" class="btn">HMDB0162081</a></td><td class="ca">C17H23NO8</td><td class="ca">369.142366705</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">780.318556</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">"N-[(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]methoxycarboximidic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0031947" target="_blank" class="btn">HMDB0031947</a></td><td class="ca">C17H23NO8</td><td class="ca">369.142366717</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">780.318556</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">"3,4,5-trihydroxy-6-{[4-(methoxymethyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-7-yl]oxy}oxane-2-carboxylic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0162078" target="_blank" class="btn">HMDB0162078</a></td><td class="ca">C17H23NO8</td><td class="ca">369.142366705</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">780.318556</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">"3,4,5-trihydroxy-6-{[4-(methoxymethyl)-5H,6H,7H-cyclopenta[c]pyridin-7-yl]methoxy}oxane-2-carboxylic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0162083" target="_blank" class="btn">HMDB0162083</a></td><td class="ca">C17H23NO8</td><td class="ca">369.142366705</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">780.318556</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">"3,4,5-trihydroxy-6-[(9-hydroxy-16,17-dimethoxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-3-yl)oxy]oxane-2-carboxylic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0150342" target="_blank" class="btn">HMDB0150342</a></td><td class="ca">C33H44O16</td><td class="ca">696.262935337</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">780.318045</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr></tbody><tbody class="select" id="page-id-2"><tr class="white"><td class="ca" >mz_00005</td><td id="5" class="ca" >956.25</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"2-{2,3,6-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}-2-{2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}acetic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0041300" target="_blank" class="btn">HMDB0041300</a></td><td class="ca">C44H44O24</td><td class="ca">956.222252336</td><td class="ca">M+NH4-H2O</td><td class="ca">+</td><td class="ca">956.244952</td><td class="ca">5</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"3,4,5-trihydroxy-6-[2-(2-hydroxy-1-oxo-1H-phenalen-9-yl)phenoxy]oxane-2-carboxylic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0168193" target="_blank" class="btn">HMDB0168193</a></td><td class="ca">C25H20O9</td><td class="ca">464.110732224</td><td class="ca">2M+2H+3H2O</td><td class="ca">+</td><td class="ca">956.244584</td><td class="ca">6</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"6-[4-(2,3-dioxo-2,3-dihydro-1H-phenalen-4-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0168231" target="_blank" class="btn">HMDB0168231</a></td><td class="ca">C25H20O9</td><td class="ca">464.110732224</td><td class="ca">2M+2H+3H2O</td><td class="ca">+</td><td class="ca">956.244584</td><td class="ca">6</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"5-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carbaldehyde"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0138858" target="_blank" class="btn">HMDB0138858</a></td><td class="ca">C25H20O9</td><td class="ca">464.110732224</td><td class="ca">2M+2H+3H2O</td><td class="ca">+</td><td class="ca">956.244584</td><td class="ca">6</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"6-[(2,3-dioxo-4-phenyl-2,3-dihydro-1H-phenalen-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0168237" target="_blank" class="btn">HMDB0168237</a></td><td class="ca">C25H20O9</td><td class="ca">464.110732224</td><td class="ca">2M+2H+3H2O</td><td class="ca">+</td><td class="ca">956.244584</td><td class="ca">6</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00006</td><td id="6" class="ca" >1100.45</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Npc</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0060499" target="_blank" class="btn">HMDB0060499</a></td><td class="ca">C28H30N4O6</td><td class="ca">518.216534712</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">1100.448834</td><td class="ca">1</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">"4-[(2S,15R)-3,9-dihydroxy-2-(hydroxymethyl)-15-methyl-5-oxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0158990" target="_blank" class="btn">HMDB0158990</a></td><td class="ca">C24H38O10S</td><td class="ca">518.218568598</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">1100.452902</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">"4-[(2S,15R)-3,9-dihydroxy-15-(hydroxymethyl)-2-methyl-5-oxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0158993" target="_blank" class="btn">HMDB0158993</a></td><td class="ca">C24H38O10S</td><td class="ca">518.218568598</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">1100.452902</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">"4-[(2S,15R)-8,9-dihydroxy-2-(hydroxymethyl)-15-methyl-5-oxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0157972" target="_blank" class="btn">HMDB0157972</a></td><td class="ca">C24H38O10S</td><td class="ca">518.218568598</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">1100.452902</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">"4-[(2S,15R)-3,16-dihydroxy-15-(hydroxymethyl)-2-methyl-5-oxo-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0158992" target="_blank" class="btn">HMDB0158992</a></td><td class="ca">C24H38O10S</td><td class="ca">518.218568598</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">1100.452902</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr></tbody></table></div><div class="container"><hr><footer><div class="row">  <div class="col-lg-12"><p>Copyright &copy; INRA, N Paulhe, F Giacomoni 2014 </p>  </div> </div> </footer></div><script language="javascript">$(function() {$('#choose').pagination({items: 2,itemsOnPage: 1,currentPage: 1,onInit: function () { test(1); },cssStyle: 'light-theme',onPageClick: function(pageNumber){test(pageNumber)}}).pagination('redraw');});</script></body></html>
\ No newline at end of file
+<?xml version="1.0" encoding="UTF-8" ?><!DOCTYPE html><html lang="en"><head><meta charset="utf-8"><meta name="viewport" content="width=device-width, initial-scale=1.0"><meta name="description" content=""><meta name="author" content="INRA de Clermont-Ferrand"><title>Galaxy HMDB queries - All results</title><link rel="stylesheet" type="text/css" href="css.php" media="all"><link rel="stylesheet" type="text/css" href="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/style/simplePagination.css"/><!-- JavaScript --><script src="https://ajax.googleapis.com/ajax/libs/jquery/1.7.2/jquery.min.js"></script><script src="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/scripts/jquery.simplePagination.js"></script><style type="text/css">body {padding-top: 70px}div.lm-table-warning {  font-size: 1.4em;  font-weight: bold;  padding-right: 25px;  color: #21536a;  margin-left: 3px;}tr.green td  {background-color: #eaf2d3; color: black;}tr.blank td {background-color: #9999CC; color: black;}table {font-family:'Trebuchet MS',Arial,Helvetica,sans-serif;width:100%;border-collapse:collapse;}table.detail, table.detail tr.parent, table.detail td, table.detail th, table.detail tr.category {border-collapse:collapse;border:1px solid #98bf21;}table.detail th {font-size: 1.2em;text-align: center;padding-top: 5px;padding-bottom: 10px;background-color: #a7c942;color: #ffffff;}td.ca {text-align:center;}footer {  margin: 50px 0;}</style><script>function test(pageNumber){  var page="#page-id-"+pageNumber;  $('.select').hide() ; $(page).show()}</script></head><body><div class="container"><div class="lm-table-warning">Results of HMDB queries - Search params : Molecular specie = positive / delta (mass-to-charge ratio) = 0.05</div><div id="detail_table_source" style="display:none"></div><p><div id="choose"></div><p><div id="ms_search_0" class="ms-search-table"></div><!-- HeadRows--><table id="detail_table" class="detail"><col style="width:30px;"><!-- Ids (m/z)--><col style="width:30px;"><!-- Mass (m/z)--><col style="width:120px;"><!-- Met name--><col style="width:50px;"><!-- Cpd ID--><col style="width:40px;"><!-- formula--><col style="width:60px;"><!-- cpd mw--><col style="width:50px;"><!-- adduct --><col style="width:20px;"><!-- adduct type--><col style="width:60px;"><!-- adduct mw--><col style="width:50px;"><!-- delta--><col style="width:120px;"><!-- INCHI--><col style="width:20;"><!-- logP--><thead><th>ID from input</th><th>Mass (m/z)</th><th>Metabolite_Name</th><th>Compound_ID</th><th>Formula</th><th>Compound MW (Da)</th><th>Adduct</th><th>Adduct type</th><th>Adduct MW (Da)</th><th>Delta (ppm)</th><th>InChI Identifier</th><th>Predicted LogP (ALOGPS)</th></thead><tbody class="select" id="page-id-1"><tr class="white"><td class="ca" >mz_00001</td><td id="1" class="ca" >175.01</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Phenol sulphate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0060015" target="_blank" class="btn">HMDB0060015</a></td><td class="ca">C6H6O4S</td><td class="ca">173.99867937</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">175.005955</td><td class="ca">23</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">trans-Aconitic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000958" target="_blank" class="btn">HMDB0000958</a></td><td class="ca">C6H6O6</td><td class="ca">174.016437924</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">175.023714</td><td class="ca">78</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">cis-Aconitic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000072" target="_blank" class="btn">HMDB0000072</a></td><td class="ca">C6H6O6</td><td class="ca">174.016437924</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">175.023714</td><td class="ca">78</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Dehydroascorbic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0001264" target="_blank" class="btn">HMDB0001264</a></td><td class="ca">C6H6O6</td><td class="ca">174.016437924</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">175.023714</td><td class="ca">78</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">dehydroascorbide(1-)</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0062706" target="_blank" class="btn">HMDB0062706</a></td><td class="ca">C6H6O6</td><td class="ca">174.016437913</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">175.023714</td><td class="ca">78</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00002</td><td id="2" class="ca" >238.19</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/" target="_blank" class="btn">NONE</a></td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">0</td><td class="ca">n/a</td><td class="ca">n/a</td></tr><tr class="white"><td class="ca" >mz_00003</td><td id="3" class="ca" >420.16</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Fenvalerate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0031791" target="_blank" class="btn">HMDB0031791</a></td><td class="ca">C25H22ClNO3</td><td class="ca">419.128821282</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">420.136097</td><td class="ca">57</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00004</td><td id="4" class="ca" >780.32</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">3'-Sialyl-3-fucosyllactose</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0006606" target="_blank" class="btn">HMDB0006606</a></td><td class="ca">C29H49NO23</td><td class="ca">779.269536879</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">780.276813</td><td class="ca">55</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr></tbody><tbody class="select" id="page-id-2"><tr class="white"><td class="ca" >mz_00005</td><td id="5" class="ca" >956.25</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/" target="_blank" class="btn">NONE</a></td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">0</td><td class="ca">n/a</td><td class="ca">n/a</td></tr><tr class="green"><td class="ca" >mz_00006</td><td id="6" class="ca" >1100.45</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/" target="_blank" class="btn">NONE</a></td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">0</td><td class="ca">n/a</td><td class="ca">n/a</td></tr></tbody></table></div><div class="container"><hr><footer><div class="row">  <div class="col-lg-12"><p>Copyright &copy; INRA, N Paulhe, F Giacomoni 2014 </p>  </div> </div> </footer></div><script language="javascript">$(function() {$('#choose').pagination({items: 2,itemsOnPage: 1,currentPage: 1,onInit: function () { test(1); },cssStyle: 'light-theme',onPageClick: function(pageNumber){test(pageNumber)}}).pagination('redraw');});</script></body></html>
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--- a/test-data/out_test03.tabular	Thu Feb 14 08:36:52 2019 -0500
+++ b/test-data/out_test03.tabular	Fri Nov 20 17:29:18 2020 +0000
@@ -1,31 +1,11 @@
 ID	Query(Da)	Delta(ppm)	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
-mz_00001	175.01	0	["2-{[5,6-dihydroxy-3-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid"]	500.026076369	C19H16O14S	[M+2H+Na]	175.009949	HMDB0149376
-mz_00001	175.01	0	["2-({5,6-dihydroxy-4-oxo-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3-hydroxybutanedioic acid"]	500.026076369	C19H16O14S	[M+2H+Na]	175.009949	HMDB0149375
-mz_00001	175.01	0	["2-hydroxy-3-({5-hydroxy-3-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)butanedioic acid"]	500.026076369	C19H16O14S	[M+2H+Na]	175.009949	HMDB0149391
-mz_00001	175.01	0	["2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid"]	500.026076369	C19H16O14S	[M+2H+Na]	175.009949	HMDB0149392
-mz_00001	175.01	0	["2-({5,8-dihydroxy-4-oxo-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3-hydroxybutanedioic acid"]	500.026076369	C19H16O14S	[M+2H+Na]	175.009949	HMDB0149418
-mz_00002	238.19	4	["(4Z,7Z)-Deca-4,7-dien-1-ol"]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0163116
-mz_00002	238.19	4	[CTK8I1689]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0187564
-mz_00002	238.19	4	[(S)-alpha-Terpineol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0004043
-mz_00002	238.19	4	[(S)-alpha-Terpineol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0036086
-mz_00002	238.19	4	[Eucalyptol]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0004472
-mz_00003	420.16	2	[N-Desmethyl-O-hydroxy rosiglitazone]	359.093976737	C17H17N3O4S	[M+IsoProp+H]	420.159317	HMDB0060836
-mz_00003	420.16	2	[N-Desmethyl-p-hydroxyrosiglitazone]	359.093976737	C17H17N3O4S	[M+IsoProp+H]	420.159317	HMDB0060838
-mz_00003	420.16	2	["6-[(5-carboxy-3-methylpentanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"]	336.105646844	C13H20O10	[M+IsoProp+Na+H]	420.160757	HMDB0160148
-mz_00003	420.16	2	["6-[(5-carboxy-4-methylpentanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"]	336.105646844	C13H20O10	[M+IsoProp+Na+H]	420.160757	HMDB0160149
-mz_00003	420.16	2	["6-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid"]	336.105646844	C13H20O10	[M+IsoProp+Na+H]	420.160757	HMDB0165020
-mz_00004	780.32	2	["3,4,5-trihydroxy-6-{[4-(methoxymethyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-5-yl]oxy}oxane-2-carboxylic acid"]	369.142366705	C17H23NO8	[2M+ACN+H]	780.318556	HMDB0162081
-mz_00004	780.32	2	["N-[(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]methoxycarboximidic acid"]	369.142366717	C17H23NO8	[2M+ACN+H]	780.318556	HMDB0031947
-mz_00004	780.32	2	["3,4,5-trihydroxy-6-{[4-(methoxymethyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-7-yl]oxy}oxane-2-carboxylic acid"]	369.142366705	C17H23NO8	[2M+ACN+H]	780.318556	HMDB0162078
-mz_00004	780.32	2	["3,4,5-trihydroxy-6-{[4-(methoxymethyl)-5H,6H,7H-cyclopenta[c]pyridin-7-yl]methoxy}oxane-2-carboxylic acid"]	369.142366705	C17H23NO8	[2M+ACN+H]	780.318556	HMDB0162083
-mz_00004	780.32	3	["3,4,5-trihydroxy-6-[(9-hydroxy-16,17-dimethoxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-3-yl)oxy]oxane-2-carboxylic acid"]	696.262935337	C33H44O16	[M+IsoProp+Na+H]	780.318045	HMDB0150342
-mz_00005	956.25	5	["2-{2,3,6-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}-2-{2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}acetic acid"]	956.222252336	C44H44O24	[M+NH4-H2O]	956.244952	HMDB0041300
-mz_00005	956.25	6	["3,4,5-trihydroxy-6-[2-(2-hydroxy-1-oxo-1H-phenalen-9-yl)phenoxy]oxane-2-carboxylic acid"]	464.110732224	C25H20O9	[2M+2H+3H2O]	956.244584	HMDB0168193
-mz_00005	956.25	6	["6-[4-(2,3-dioxo-2,3-dihydro-1H-phenalen-4-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"]	464.110732224	C25H20O9	[2M+2H+3H2O]	956.244584	HMDB0168231
-mz_00005	956.25	6	["5-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carbaldehyde"]	464.110732224	C25H20O9	[2M+2H+3H2O]	956.244584	HMDB0138858
-mz_00005	956.25	6	["6-[(2,3-dioxo-4-phenyl-2,3-dihydro-1H-phenalen-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"]	464.110732224	C25H20O9	[2M+2H+3H2O]	956.244584	HMDB0168237
-mz_00006	1100.45	1	[Npc]	518.216534712	C28H30N4O6	[2M+ACN+Na]	1100.448834	HMDB0060499
-mz_00006	1100.45	3	["4-[(2S,15R)-3,9-dihydroxy-2-(hydroxymethyl)-15-methyl-5-oxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid"]	518.218568598	C24H38O10S	[2M+ACN+Na]	1100.452902	HMDB0158990
-mz_00006	1100.45	3	["4-[(2S,15R)-3,9-dihydroxy-15-(hydroxymethyl)-2-methyl-5-oxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid"]	518.218568598	C24H38O10S	[2M+ACN+Na]	1100.452902	HMDB0158993
-mz_00006	1100.45	3	["4-[(2S,15R)-8,9-dihydroxy-2-(hydroxymethyl)-15-methyl-5-oxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid"]	518.218568598	C24H38O10S	[2M+ACN+Na]	1100.452902	HMDB0157972
-mz_00006	1100.45	3	["4-[(2S,15R)-3,16-dihydroxy-15-(hydroxymethyl)-2-methyl-5-oxo-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid"]	518.218568598	C24H38O10S	[2M+ACN+Na]	1100.452902	HMDB0158992
+mz_00001	175.01	23	[Phenol sulphate]	173.99867937	C6H6O4S	[M+H]	175.005955	HMDB0060015
+mz_00001	175.01	78	[trans-Aconitic acid]	174.016437924	C6H6O6	[M+H]	175.023714	HMDB0000958
+mz_00001	175.01	78	[cis-Aconitic acid]	174.016437924	C6H6O6	[M+H]	175.023714	HMDB0000072
+mz_00001	175.01	78	[Dehydroascorbic acid]	174.016437924	C6H6O6	[M+H]	175.023714	HMDB0001264
+mz_00001	175.01	78	[dehydroascorbide(1-)]	174.016437913	C6H6O6	[M+H]	175.023714	HMDB0062706
+mz_00002	238.19	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A
+mz_00003	420.16	57	[Fenvalerate]	419.128821282	C25H22ClNO3	[M+H]	420.136097	HMDB0031791
+mz_00004	780.32	55	[3'-Sialyl-3-fucosyllactose]	779.269536879	C29H49NO23	[M+H]	780.276813	HMDB0006606
+mz_00005	956.25	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A
+mz_00006	1100.45	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A
--- a/test-data/out_test03.txt	Thu Feb 14 08:36:52 2019 -0500
+++ b/test-data/out_test03.txt	Fri Nov 20 17:29:18 2020 +0000
@@ -1,31 +1,11 @@
 ID	Query(Da)	Delta(ppm)	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
-mz_00001	175.01	0	["2-{[5,6-dihydroxy-3-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid"]	500.026076369	C19H16O14S	[M+2H+Na]	175.009949	HMDB0149376
-mz_00001	175.01	0	["2-({5,6-dihydroxy-4-oxo-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3-hydroxybutanedioic acid"]	500.026076369	C19H16O14S	[M+2H+Na]	175.009949	HMDB0149375
-mz_00001	175.01	0	["2-hydroxy-3-({5-hydroxy-3-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)butanedioic acid"]	500.026076369	C19H16O14S	[M+2H+Na]	175.009949	HMDB0149391
-mz_00001	175.01	0	["2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid"]	500.026076369	C19H16O14S	[M+2H+Na]	175.009949	HMDB0149392
-mz_00001	175.01	0	["2-({5,8-dihydroxy-4-oxo-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3-hydroxybutanedioic acid"]	500.026076369	C19H16O14S	[M+2H+Na]	175.009949	HMDB0149418
-mz_00002	238.19	4	["(4Z,7Z)-Deca-4,7-dien-1-ol"]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0163116
-mz_00002	238.19	4	[CTK8I1689]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0187564
-mz_00002	238.19	4	[(S)-alpha-Terpineol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0004043
-mz_00002	238.19	4	[(S)-alpha-Terpineol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0036086
-mz_00002	238.19	4	[Eucalyptol]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0004472
-mz_00003	420.16	2	[N-Desmethyl-O-hydroxy rosiglitazone]	359.093976737	C17H17N3O4S	[M+IsoProp+H]	420.159317	HMDB0060836
-mz_00003	420.16	2	[N-Desmethyl-p-hydroxyrosiglitazone]	359.093976737	C17H17N3O4S	[M+IsoProp+H]	420.159317	HMDB0060838
-mz_00003	420.16	2	["6-[(5-carboxy-3-methylpentanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"]	336.105646844	C13H20O10	[M+IsoProp+Na+H]	420.160757	HMDB0160148
-mz_00003	420.16	2	["6-[(5-carboxy-4-methylpentanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"]	336.105646844	C13H20O10	[M+IsoProp+Na+H]	420.160757	HMDB0160149
-mz_00003	420.16	2	["6-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid"]	336.105646844	C13H20O10	[M+IsoProp+Na+H]	420.160757	HMDB0165020
-mz_00004	780.32	2	["3,4,5-trihydroxy-6-{[4-(methoxymethyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-5-yl]oxy}oxane-2-carboxylic acid"]	369.142366705	C17H23NO8	[2M+ACN+H]	780.318556	HMDB0162081
-mz_00004	780.32	2	["N-[(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]methoxycarboximidic acid"]	369.142366717	C17H23NO8	[2M+ACN+H]	780.318556	HMDB0031947
-mz_00004	780.32	2	["3,4,5-trihydroxy-6-{[4-(methoxymethyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-7-yl]oxy}oxane-2-carboxylic acid"]	369.142366705	C17H23NO8	[2M+ACN+H]	780.318556	HMDB0162078
-mz_00004	780.32	2	["3,4,5-trihydroxy-6-{[4-(methoxymethyl)-5H,6H,7H-cyclopenta[c]pyridin-7-yl]methoxy}oxane-2-carboxylic acid"]	369.142366705	C17H23NO8	[2M+ACN+H]	780.318556	HMDB0162083
-mz_00004	780.32	3	["3,4,5-trihydroxy-6-[(9-hydroxy-16,17-dimethoxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-3-yl)oxy]oxane-2-carboxylic acid"]	696.262935337	C33H44O16	[M+IsoProp+Na+H]	780.318045	HMDB0150342
-mz_00005	956.25	5	["2-{2,3,6-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}-2-{2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}acetic acid"]	956.222252336	C44H44O24	[M+NH4-H2O]	956.244952	HMDB0041300
-mz_00005	956.25	6	["3,4,5-trihydroxy-6-[2-(2-hydroxy-1-oxo-1H-phenalen-9-yl)phenoxy]oxane-2-carboxylic acid"]	464.110732224	C25H20O9	[2M+2H+3H2O]	956.244584	HMDB0168193
-mz_00005	956.25	6	["6-[4-(2,3-dioxo-2,3-dihydro-1H-phenalen-4-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"]	464.110732224	C25H20O9	[2M+2H+3H2O]	956.244584	HMDB0168231
-mz_00005	956.25	6	["5-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carbaldehyde"]	464.110732224	C25H20O9	[2M+2H+3H2O]	956.244584	HMDB0138858
-mz_00005	956.25	6	["6-[(2,3-dioxo-4-phenyl-2,3-dihydro-1H-phenalen-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"]	464.110732224	C25H20O9	[2M+2H+3H2O]	956.244584	HMDB0168237
-mz_00006	1100.45	1	[Npc]	518.216534712	C28H30N4O6	[2M+ACN+Na]	1100.448834	HMDB0060499
-mz_00006	1100.45	3	["4-[(2S,15R)-3,9-dihydroxy-2-(hydroxymethyl)-15-methyl-5-oxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid"]	518.218568598	C24H38O10S	[2M+ACN+Na]	1100.452902	HMDB0158990
-mz_00006	1100.45	3	["4-[(2S,15R)-3,9-dihydroxy-15-(hydroxymethyl)-2-methyl-5-oxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid"]	518.218568598	C24H38O10S	[2M+ACN+Na]	1100.452902	HMDB0158993
-mz_00006	1100.45	3	["4-[(2S,15R)-8,9-dihydroxy-2-(hydroxymethyl)-15-methyl-5-oxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid"]	518.218568598	C24H38O10S	[2M+ACN+Na]	1100.452902	HMDB0157972
-mz_00006	1100.45	3	["4-[(2S,15R)-3,16-dihydroxy-15-(hydroxymethyl)-2-methyl-5-oxo-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid"]	518.218568598	C24H38O10S	[2M+ACN+Na]	1100.452902	HMDB0158992
+mz_00001	175.01	23	[Phenol sulphate]	173.99867937	C6H6O4S	[M+H]	175.005955	HMDB0060015
+mz_00001	175.01	78	[trans-Aconitic acid]	174.016437924	C6H6O6	[M+H]	175.023714	HMDB0000958
+mz_00001	175.01	78	[cis-Aconitic acid]	174.016437924	C6H6O6	[M+H]	175.023714	HMDB0000072
+mz_00001	175.01	78	[Dehydroascorbic acid]	174.016437924	C6H6O6	[M+H]	175.023714	HMDB0001264
+mz_00001	175.01	78	[dehydroascorbide(1-)]	174.016437913	C6H6O6	[M+H]	175.023714	HMDB0062706
+mz_00002	238.19	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A
+mz_00003	420.16	57	[Fenvalerate]	419.128821282	C25H22ClNO3	[M+H]	420.136097	HMDB0031791
+mz_00004	780.32	55	[3'-Sialyl-3-fucosyllactose]	779.269536879	C29H49NO23	[M+H]	780.276813	HMDB0006606
+mz_00005	956.25	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A
+mz_00006	1100.45	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A
--- a/test-data/out_test04.html	Thu Feb 14 08:36:52 2019 -0500
+++ b/test-data/out_test04.html	Fri Nov 20 17:29:18 2020 +0000
@@ -1,1 +1,1 @@
-<?xml version="1.0" encoding="UTF-8" ?><!DOCTYPE html><html lang="en"><head><meta charset="utf-8"><meta name="viewport" content="width=device-width, initial-scale=1.0"><meta name="description" content=""><meta name="author" content="INRA de Clermont-Ferrand"><title>Galaxy HMDB queries - All results</title><link rel="stylesheet" type="text/css" href="css.php" media="all"><link rel="stylesheet" type="text/css" href="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/style/simplePagination.css"/><!-- JavaScript --><script src="https://ajax.googleapis.com/ajax/libs/jquery/1.7.2/jquery.min.js"></script><script src="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/scripts/jquery.simplePagination.js"></script><style type="text/css">body {padding-top: 70px}div.lm-table-warning {  font-size: 1.4em;  font-weight: bold;  padding-right: 25px;  color: #21536a;  margin-left: 3px;}tr.green td  {background-color: #eaf2d3; color: black;}tr.blank td {background-color: #9999CC; color: black;}table {font-family:'Trebuchet MS',Arial,Helvetica,sans-serif;width:100%;border-collapse:collapse;}table.detail, table.detail tr.parent, table.detail td, table.detail th, table.detail tr.category {border-collapse:collapse;border:1px solid #98bf21;}table.detail th {font-size: 1.2em;text-align: center;padding-top: 5px;padding-bottom: 10px;background-color: #a7c942;color: #ffffff;}td.ca {text-align:center;}footer {  margin: 50px 0;}</style><script>function test(pageNumber){  var page="#page-id-"+pageNumber;  $('.select').hide() ; $(page).show()}</script></head><body><div class="container"><div class="lm-table-warning">Results of HMDB queries - Search params : Molecular specie = positive / delta (mass-to-charge ratio) = 0.05</div><div id="detail_table_source" style="display:none"></div><p><div id="choose"></div><p><div id="ms_search_0" class="ms-search-table"></div><!-- HeadRows--><table id="detail_table" class="detail"><col style="width:30px;"><!-- Ids (m/z)--><col style="width:30px;"><!-- Mass (m/z)--><col style="width:120px;"><!-- Met name--><col style="width:50px;"><!-- Cpd ID--><col style="width:40px;"><!-- formula--><col style="width:60px;"><!-- cpd mw--><col style="width:50px;"><!-- adduct --><col style="width:20px;"><!-- adduct type--><col style="width:60px;"><!-- adduct mw--><col style="width:50px;"><!-- delta--><col style="width:120px;"><!-- INCHI--><col style="width:20;"><!-- logP--><thead><th>ID from input</th><th>Mass (m/z)</th><th>Metabolite_Name</th><th>Compound_ID</th><th>Formula</th><th>Compound MW (Da)</th><th>Adduct</th><th>Adduct type</th><th>Adduct MW (Da)</th><th>Delta (ppm)</th><th>InChI Identifier</th><th>Predicted LogP (ALOGPS)</th></thead><tbody class="select" id="page-id-1"><tr class="white"><td class="ca" >mz_00001</td><td id="1" class="ca" >175.01</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Mercaptopurine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0015167" target="_blank" class="btn">HMDB0015167</a></td><td class="ca">C5H4N4S</td><td class="ca">152.015666838</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">175.004885</td><td class="ca">29</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">SCHEMBL300353</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0171211" target="_blank" class="btn">HMDB0171211</a></td><td class="ca">C4H8O4S</td><td class="ca">152.014329912</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">175.003548</td><td class="ca">37</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">[(2Z)-but-2-en-1-yloxy]sulfonic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0167141" target="_blank" class="btn">HMDB0167141</a></td><td class="ca">C4H8O4S</td><td class="ca">152.014329912</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">175.003548</td><td class="ca">37</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">(Methylsulfanyl)(phenyl)methanone</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0029694" target="_blank" class="btn">HMDB0029694</a></td><td class="ca">C8H8OS</td><td class="ca">152.029585568</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">175.018804</td><td class="ca">50</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"9H-Purine-6,8-diol"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0001182" target="_blank" class="btn">HMDB0001182</a></td><td class="ca">C5H4N4O2</td><td class="ca">152.033425392</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">175.022643</td><td class="ca">72</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00002</td><td id="2" class="ca" >238.19</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">[2-(Heptanoyloxy)ethyl]trimethylazanium</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0013239" target="_blank" class="btn">HMDB0013239</a></td><td class="ca">C12H26NO2</td><td class="ca">216.196354081</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">238.178296</td><td class="ca">49</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Fencamfamin</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0015508" target="_blank" class="btn">HMDB0015508</a></td><td class="ca">C15H21N</td><td class="ca">215.167399677</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">238.156618</td><td class="ca">140</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">(4-{[4-(dimethylamino)butyl]amino}butyl)dimethylamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0031202" target="_blank" class="btn">HMDB0031202</a></td><td class="ca">C12H29N3</td><td class="ca">215.236147943</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">238.225366</td><td class="ca">148</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Diethylcarbamazine N-oxide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0060817" target="_blank" class="btn">HMDB0060817</a></td><td class="ca">C10H21N3O2</td><td class="ca">215.163376931</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">238.152595</td><td class="ca">157</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">N-Nonanoylglycine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0013279" target="_blank" class="btn">HMDB0013279</a></td><td class="ca">C11H21NO3</td><td class="ca">215.152143543</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">238.141362</td><td class="ca">204</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" >mz_00003</td><td id="3" class="ca" >420.16</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"(2E,8E)-9-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)nona-2,8-dienimidic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0161604" target="_blank" class="btn">HMDB0161604</a></td><td class="ca">C19H27NO6S</td><td class="ca">397.155908767</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">420.145127</td><td class="ca">35</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"(4E,8E)-9-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)nona-4,8-dienimidic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0161565" target="_blank" class="btn">HMDB0161565</a></td><td class="ca">C19H27NO6S</td><td class="ca">397.155908767</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">420.145127</td><td class="ca">35</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"N-[2-(2-Hydroxy-3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalen-1-yl]-N-methylformamide"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0030435" target="_blank" class="btn">HMDB0030435</a></td><td class="ca">C22H23NO6</td><td class="ca">397.152537473</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">420.141755</td><td class="ca">43</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"6-[(6-carboxy-3,4-dihydroxyoxan-2-yl)oxy]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0165501" target="_blank" class="btn">HMDB0165501</a></td><td class="ca">C18H24NO9</td><td class="ca">398.144557777</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">420.1265</td><td class="ca">80</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"3,4,5-trihydroxy-6-[(4-hydroxy-6-propanoyl-7,8-dihydropteridin-2-yl)amino]oxane-2-carboxylic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0158327" target="_blank" class="btn">HMDB0158327</a></td><td class="ca">C15H19N5O8</td><td class="ca">397.123362592</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">420.112581</td><td class="ca">113</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00004</td><td id="4" class="ca" >780.32</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">5-[2-(2-{[1-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-5-oxopentanoic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0164422" target="_blank" class="btn">HMDB0164422</a></td><td class="ca">C36H51N7O11</td><td class="ca">757.36465549</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">780.353873</td><td class="ca">43</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">1-(1-{2-[({1-[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)acetyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-4-carboxybutanoyl}pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0164421" target="_blank" class="btn">HMDB0164421</a></td><td class="ca">C36H51N7O11</td><td class="ca">757.36465549</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">780.353873</td><td class="ca">43</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">4-({[1-(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-(2-{2-[(1-carboxy-2-methylpropyl)-C-hydroxycarbonimidoyl]pyrrolidine-1-carbonyl}pyrrolidin-1-yl)-5-oxopentanoic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0164418" target="_blank" class="btn">HMDB0164418</a></td><td class="ca">C36H51N7O11</td><td class="ca">757.36465549</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">780.353873</td><td class="ca">43</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">2-{[hydroxy(1-{2-[(1-hydroxy-2-{[1-hydroxy-2-({hydroxy[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propylidene)amino]acetyl}pyrrolidin-2-yl)methylidene]amino}pentanedioic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0164423" target="_blank" class="btn">HMDB0164423</a></td><td class="ca">C36H51N7O11</td><td class="ca">757.36465549</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">780.353873</td><td class="ca">43</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">1-(4-carboxy-2-{[hydroxy({1-[2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)acetyl]pyrrolidin-2-yl})methylidene]amino}butanoyl)pyrrolidine-2-carboxylic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0164424" target="_blank" class="btn">HMDB0164424</a></td><td class="ca">C36H51N7O11</td><td class="ca">757.36465549</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">780.353873</td><td class="ca">43</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr></tbody><tbody class="select" id="page-id-2"><tr class="white"><td class="ca" >mz_00005</td><td id="5" class="ca" >956.25</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Α-D-glcnac3S-(1→4)-β-D-glca(1→3)-β-D-gal(1→3)-β-D-gal(1→4)-D-xyl</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0062476" target="_blank" class="btn">HMDB0062476</a></td><td class="ca">C31H51NO29S</td><td class="ca">933.2267458</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">956.215964</td><td class="ca">36</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0062370" target="_blank" class="btn">HMDB0062370</a></td><td class="ca">C31H50N7O18P3S</td><td class="ca">933.214589966</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">956.203808</td><td class="ca">48</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00006</td><td id="6" class="ca" >1100.45</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/" target="_blank" class="btn">NONE</a></td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">0</td><td class="ca">n/a</td><td class="ca">n/a</td></tr></tbody></table></div><div class="container"><hr><footer><div class="row">  <div class="col-lg-12"><p>Copyright &copy; INRA, N Paulhe, F Giacomoni 2014 </p>  </div> </div> </footer></div><script language="javascript">$(function() {$('#choose').pagination({items: 2,itemsOnPage: 1,currentPage: 1,onInit: function () { test(1); },cssStyle: 'light-theme',onPageClick: function(pageNumber){test(pageNumber)}}).pagination('redraw');});</script></body></html>
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+<?xml version="1.0" encoding="UTF-8" ?><!DOCTYPE html><html lang="en"><head><meta charset="utf-8"><meta name="viewport" content="width=device-width, initial-scale=1.0"><meta name="description" content=""><meta name="author" content="INRA de Clermont-Ferrand"><title>Galaxy HMDB queries - All results</title><link rel="stylesheet" type="text/css" href="css.php" media="all"><link rel="stylesheet" type="text/css" href="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/style/simplePagination.css"/><!-- JavaScript --><script src="https://ajax.googleapis.com/ajax/libs/jquery/1.7.2/jquery.min.js"></script><script src="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/scripts/jquery.simplePagination.js"></script><style type="text/css">body {padding-top: 70px}div.lm-table-warning {  font-size: 1.4em;  font-weight: bold;  padding-right: 25px;  color: #21536a;  margin-left: 3px;}tr.green td  {background-color: #eaf2d3; color: black;}tr.blank td {background-color: #9999CC; color: black;}table {font-family:'Trebuchet MS',Arial,Helvetica,sans-serif;width:100%;border-collapse:collapse;}table.detail, table.detail tr.parent, table.detail td, table.detail th, table.detail tr.category {border-collapse:collapse;border:1px solid #98bf21;}table.detail th {font-size: 1.2em;text-align: center;padding-top: 5px;padding-bottom: 10px;background-color: #a7c942;color: #ffffff;}td.ca {text-align:center;}footer {  margin: 50px 0;}</style><script>function test(pageNumber){  var page="#page-id-"+pageNumber;  $('.select').hide() ; $(page).show()}</script></head><body><div class="container"><div class="lm-table-warning">Results of HMDB queries - Search params : Molecular specie = positive / delta (mass-to-charge ratio) = 0.05</div><div id="detail_table_source" style="display:none"></div><p><div id="choose"></div><p><div id="ms_search_0" class="ms-search-table"></div><!-- HeadRows--><table id="detail_table" class="detail"><col style="width:30px;"><!-- Ids (m/z)--><col style="width:30px;"><!-- Mass (m/z)--><col style="width:120px;"><!-- Met name--><col style="width:50px;"><!-- Cpd ID--><col style="width:40px;"><!-- formula--><col style="width:60px;"><!-- cpd mw--><col style="width:50px;"><!-- adduct --><col style="width:20px;"><!-- adduct type--><col style="width:60px;"><!-- adduct mw--><col style="width:50px;"><!-- delta--><col style="width:120px;"><!-- INCHI--><col style="width:20;"><!-- logP--><thead><th>ID from input</th><th>Mass (m/z)</th><th>Metabolite_Name</th><th>Compound_ID</th><th>Formula</th><th>Compound MW (Da)</th><th>Adduct</th><th>Adduct type</th><th>Adduct MW (Da)</th><th>Delta (ppm)</th><th>InChI Identifier</th><th>Predicted LogP (ALOGPS)</th></thead><tbody class="select" id="page-id-1"><tr class="white"><td class="ca" >mz_00001</td><td id="1" class="ca" >175.01</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Mercaptopurine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0015167" target="_blank" class="btn">HMDB0015167</a></td><td class="ca">C5H4N4S</td><td class="ca">152.015666838</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">175.004885</td><td class="ca">29</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">S-Methyl benzenecarbothioate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0029694" target="_blank" class="btn">HMDB0029694</a></td><td class="ca">C8H8OS</td><td class="ca">152.029585568</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">175.018804</td><td class="ca">50</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"6,8-Dihydroxypurine"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0001182" target="_blank" class="btn">HMDB0001182</a></td><td class="ca">C5H4N4O2</td><td class="ca">152.033425392</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">175.022643</td><td class="ca">72</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Oxypurinol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000786" target="_blank" class="btn">HMDB0000786</a></td><td class="ca">C5H4N4O2</td><td class="ca">152.033425392</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">175.022643</td><td class="ca">72</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Xanthine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000292" target="_blank" class="btn">HMDB0000292</a></td><td class="ca">C5H4N4O2</td><td class="ca">152.033425392</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">175.022643</td><td class="ca">72</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00002</td><td id="2" class="ca" >238.19</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Heptanoylcholine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0013239" target="_blank" class="btn">HMDB0013239</a></td><td class="ca">C12H26NO2</td><td class="ca">216.196354081</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">238.178296</td><td class="ca">49</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Fencamfamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0015508" target="_blank" class="btn">HMDB0015508</a></td><td class="ca">C15H21N</td><td class="ca">215.167399677</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">238.156618</td><td class="ca">140</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Solamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0031202" target="_blank" class="btn">HMDB0031202</a></td><td class="ca">C12H29N3</td><td class="ca">215.236147943</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">238.225366</td><td class="ca">148</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Diethylcarbamazine N-oxide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0060817" target="_blank" class="btn">HMDB0060817</a></td><td class="ca">C10H21N3O2</td><td class="ca">215.163376931</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">238.152595</td><td class="ca">157</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">N-Nonanoylglycine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0013279" target="_blank" class="btn">HMDB0013279</a></td><td class="ca">C11H21NO3</td><td class="ca">215.152143543</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">238.141362</td><td class="ca">204</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" >mz_00003</td><td id="3" class="ca" >420.16</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Simulansamide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0030435" target="_blank" class="btn">HMDB0030435</a></td><td class="ca">C22H23NO6</td><td class="ca">397.152537473</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">420.141755</td><td class="ca">43</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00004</td><td id="4" class="ca" >780.32</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/" target="_blank" class="btn">NONE</a></td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">0</td><td class="ca">n/a</td><td class="ca">n/a</td></tr></tbody><tbody class="select" id="page-id-2"><tr class="white"><td class="ca" >mz_00005</td><td id="5" class="ca" >956.25</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"(2S,3S,4R,5R,6R)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxy-3-{[(2R,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}oxane-2-carboxylic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0062476" target="_blank" class="btn">HMDB0062476</a></td><td class="ca">C31H51NO29S</td><td class="ca">933.2267458</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">956.215964</td><td class="ca">36</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">(3S)-3-isopropenyl-6-oxoheptanoyl-CoA</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0062370" target="_blank" class="btn">HMDB0062370</a></td><td class="ca">C31H50N7O18P3S</td><td class="ca">933.214589966</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">956.203808</td><td class="ca">48</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00006</td><td id="6" class="ca" >1100.45</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/" target="_blank" class="btn">NONE</a></td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">0</td><td class="ca">n/a</td><td class="ca">n/a</td></tr></tbody></table></div><div class="container"><hr><footer><div class="row">  <div class="col-lg-12"><p>Copyright &copy; INRA, N Paulhe, F Giacomoni 2014 </p>  </div> </div> </footer></div><script language="javascript">$(function() {$('#choose').pagination({items: 2,itemsOnPage: 1,currentPage: 1,onInit: function () { test(1); },cssStyle: 'light-theme',onPageClick: function(pageNumber){test(pageNumber)}}).pagination('redraw');});</script></body></html>
\ No newline at end of file
--- a/test-data/out_test04.tabular	Thu Feb 14 08:36:52 2019 -0500
+++ b/test-data/out_test04.tabular	Fri Nov 20 17:29:18 2020 +0000
@@ -1,24 +1,16 @@
 ID	Query(Da)	Delta(ppm)	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
 mz_00001	175.01	29	[Mercaptopurine]	152.015666838	C5H4N4S	[M+Na]	175.004885	HMDB0015167
-mz_00001	175.01	37	[SCHEMBL300353]	152.014329912	C4H8O4S	[M+Na]	175.003548	HMDB0171211
-mz_00001	175.01	37	[[(2Z)-but-2-en-1-yloxy]sulfonic acid]	152.014329912	C4H8O4S	[M+Na]	175.003548	HMDB0167141
-mz_00001	175.01	50	[(Methylsulfanyl)(phenyl)methanone]	152.029585568	C8H8OS	[M+Na]	175.018804	HMDB0029694
-mz_00001	175.01	72	["9H-Purine-6,8-diol"]	152.033425392	C5H4N4O2	[M+Na]	175.022643	HMDB0001182
-mz_00002	238.19	49	[[2-(Heptanoyloxy)ethyl]trimethylazanium]	216.196354081	C12H26NO2	[M+Na]	238.178296	HMDB0013239
-mz_00002	238.19	140	[Fencamfamin]	215.167399677	C15H21N	[M+Na]	238.156618	HMDB0015508
-mz_00002	238.19	148	[(4-{[4-(dimethylamino)butyl]amino}butyl)dimethylamine]	215.236147943	C12H29N3	[M+Na]	238.225366	HMDB0031202
+mz_00001	175.01	50	[S-Methyl benzenecarbothioate]	152.029585568	C8H8OS	[M+Na]	175.018804	HMDB0029694
+mz_00001	175.01	72	["6,8-Dihydroxypurine"]	152.033425392	C5H4N4O2	[M+Na]	175.022643	HMDB0001182
+mz_00001	175.01	72	[Oxypurinol]	152.033425392	C5H4N4O2	[M+Na]	175.022643	HMDB0000786
+mz_00001	175.01	72	[Xanthine]	152.033425392	C5H4N4O2	[M+Na]	175.022643	HMDB0000292
+mz_00002	238.19	49	[Heptanoylcholine]	216.196354081	C12H26NO2	[M+Na]	238.178296	HMDB0013239
+mz_00002	238.19	140	[Fencamfamine]	215.167399677	C15H21N	[M+Na]	238.156618	HMDB0015508
+mz_00002	238.19	148	[Solamine]	215.236147943	C12H29N3	[M+Na]	238.225366	HMDB0031202
 mz_00002	238.19	157	[Diethylcarbamazine N-oxide]	215.163376931	C10H21N3O2	[M+Na]	238.152595	HMDB0060817
 mz_00002	238.19	204	[N-Nonanoylglycine]	215.152143543	C11H21NO3	[M+Na]	238.141362	HMDB0013279
-mz_00003	420.16	35	["(2E,8E)-9-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)nona-2,8-dienimidic acid"]	397.155908767	C19H27NO6S	[M+Na]	420.145127	HMDB0161604
-mz_00003	420.16	35	["(4E,8E)-9-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)nona-4,8-dienimidic acid"]	397.155908767	C19H27NO6S	[M+Na]	420.145127	HMDB0161565
-mz_00003	420.16	43	["N-[2-(2-Hydroxy-3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalen-1-yl]-N-methylformamide"]	397.152537473	C22H23NO6	[M+Na]	420.141755	HMDB0030435
-mz_00003	420.16	80	["6-[(6-carboxy-3,4-dihydroxyoxan-2-yl)oxy]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium"]	398.144557777	C18H24NO9	[M+Na]	420.1265	HMDB0165501
-mz_00003	420.16	113	["3,4,5-trihydroxy-6-[(4-hydroxy-6-propanoyl-7,8-dihydropteridin-2-yl)amino]oxane-2-carboxylic acid"]	397.123362592	C15H19N5O8	[M+Na]	420.112581	HMDB0158327
-mz_00004	780.32	43	[5-[2-(2-{[1-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-5-oxopentanoic acid]	757.36465549	C36H51N7O11	[M+Na]	780.353873	HMDB0164422
-mz_00004	780.32	43	[1-(1-{2-[({1-[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)acetyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-4-carboxybutanoyl}pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid]	757.36465549	C36H51N7O11	[M+Na]	780.353873	HMDB0164421
-mz_00004	780.32	43	[4-({[1-(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-(2-{2-[(1-carboxy-2-methylpropyl)-C-hydroxycarbonimidoyl]pyrrolidine-1-carbonyl}pyrrolidin-1-yl)-5-oxopentanoic acid]	757.36465549	C36H51N7O11	[M+Na]	780.353873	HMDB0164418
-mz_00004	780.32	43	[2-{[hydroxy(1-{2-[(1-hydroxy-2-{[1-hydroxy-2-({hydroxy[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propylidene)amino]acetyl}pyrrolidin-2-yl)methylidene]amino}pentanedioic acid]	757.36465549	C36H51N7O11	[M+Na]	780.353873	HMDB0164423
-mz_00004	780.32	43	[1-(4-carboxy-2-{[hydroxy({1-[2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)acetyl]pyrrolidin-2-yl})methylidene]amino}butanoyl)pyrrolidine-2-carboxylic acid]	757.36465549	C36H51N7O11	[M+Na]	780.353873	HMDB0164424
-mz_00005	956.25	36	[Α-D-glcnac3S-(1→4)-β-D-glca(1→3)-β-D-gal(1→3)-β-D-gal(1→4)-D-xyl]	933.2267458	C31H51NO29S	[M+Na]	956.215964	HMDB0062476
-mz_00005	956.25	48	[(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA]	933.214589966	C31H50N7O18P3S	[M+Na]	956.203808	HMDB0062370
+mz_00003	420.16	43	[Simulansamide]	397.152537473	C22H23NO6	[M+Na]	420.141755	HMDB0030435
+mz_00004	780.32	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A
+mz_00005	956.25	36	["(2S,3S,4R,5R,6R)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxy-3-{[(2R,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}oxane-2-carboxylic acid"]	933.2267458	C31H51NO29S	[M+Na]	956.215964	HMDB0062476
+mz_00005	956.25	48	[(3S)-3-isopropenyl-6-oxoheptanoyl-CoA]	933.214589966	C31H50N7O18P3S	[M+Na]	956.203808	HMDB0062370
 mz_00006	1100.45	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A
--- a/test-data/out_test04.txt	Thu Feb 14 08:36:52 2019 -0500
+++ b/test-data/out_test04.txt	Fri Nov 20 17:29:18 2020 +0000
@@ -1,24 +1,16 @@
 ID	Query(Da)	Delta(ppm)	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
 mz_00001	175.01	29	[Mercaptopurine]	152.015666838	C5H4N4S	[M+Na]	175.004885	HMDB0015167
-mz_00001	175.01	37	[SCHEMBL300353]	152.014329912	C4H8O4S	[M+Na]	175.003548	HMDB0171211
-mz_00001	175.01	37	[[(2Z)-but-2-en-1-yloxy]sulfonic acid]	152.014329912	C4H8O4S	[M+Na]	175.003548	HMDB0167141
-mz_00001	175.01	50	[(Methylsulfanyl)(phenyl)methanone]	152.029585568	C8H8OS	[M+Na]	175.018804	HMDB0029694
-mz_00001	175.01	72	["9H-Purine-6,8-diol"]	152.033425392	C5H4N4O2	[M+Na]	175.022643	HMDB0001182
-mz_00002	238.19	49	[[2-(Heptanoyloxy)ethyl]trimethylazanium]	216.196354081	C12H26NO2	[M+Na]	238.178296	HMDB0013239
-mz_00002	238.19	140	[Fencamfamin]	215.167399677	C15H21N	[M+Na]	238.156618	HMDB0015508
-mz_00002	238.19	148	[(4-{[4-(dimethylamino)butyl]amino}butyl)dimethylamine]	215.236147943	C12H29N3	[M+Na]	238.225366	HMDB0031202
+mz_00001	175.01	50	[S-Methyl benzenecarbothioate]	152.029585568	C8H8OS	[M+Na]	175.018804	HMDB0029694
+mz_00001	175.01	72	["6,8-Dihydroxypurine"]	152.033425392	C5H4N4O2	[M+Na]	175.022643	HMDB0001182
+mz_00001	175.01	72	[Oxypurinol]	152.033425392	C5H4N4O2	[M+Na]	175.022643	HMDB0000786
+mz_00001	175.01	72	[Xanthine]	152.033425392	C5H4N4O2	[M+Na]	175.022643	HMDB0000292
+mz_00002	238.19	49	[Heptanoylcholine]	216.196354081	C12H26NO2	[M+Na]	238.178296	HMDB0013239
+mz_00002	238.19	140	[Fencamfamine]	215.167399677	C15H21N	[M+Na]	238.156618	HMDB0015508
+mz_00002	238.19	148	[Solamine]	215.236147943	C12H29N3	[M+Na]	238.225366	HMDB0031202
 mz_00002	238.19	157	[Diethylcarbamazine N-oxide]	215.163376931	C10H21N3O2	[M+Na]	238.152595	HMDB0060817
 mz_00002	238.19	204	[N-Nonanoylglycine]	215.152143543	C11H21NO3	[M+Na]	238.141362	HMDB0013279
-mz_00003	420.16	35	["(2E,8E)-9-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)nona-2,8-dienimidic acid"]	397.155908767	C19H27NO6S	[M+Na]	420.145127	HMDB0161604
-mz_00003	420.16	35	["(4E,8E)-9-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)nona-4,8-dienimidic acid"]	397.155908767	C19H27NO6S	[M+Na]	420.145127	HMDB0161565
-mz_00003	420.16	43	["N-[2-(2-Hydroxy-3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalen-1-yl]-N-methylformamide"]	397.152537473	C22H23NO6	[M+Na]	420.141755	HMDB0030435
-mz_00003	420.16	80	["6-[(6-carboxy-3,4-dihydroxyoxan-2-yl)oxy]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium"]	398.144557777	C18H24NO9	[M+Na]	420.1265	HMDB0165501
-mz_00003	420.16	113	["3,4,5-trihydroxy-6-[(4-hydroxy-6-propanoyl-7,8-dihydropteridin-2-yl)amino]oxane-2-carboxylic acid"]	397.123362592	C15H19N5O8	[M+Na]	420.112581	HMDB0158327
-mz_00004	780.32	43	[5-[2-(2-{[1-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-5-oxopentanoic acid]	757.36465549	C36H51N7O11	[M+Na]	780.353873	HMDB0164422
-mz_00004	780.32	43	[1-(1-{2-[({1-[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)acetyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-4-carboxybutanoyl}pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid]	757.36465549	C36H51N7O11	[M+Na]	780.353873	HMDB0164421
-mz_00004	780.32	43	[4-({[1-(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-(2-{2-[(1-carboxy-2-methylpropyl)-C-hydroxycarbonimidoyl]pyrrolidine-1-carbonyl}pyrrolidin-1-yl)-5-oxopentanoic acid]	757.36465549	C36H51N7O11	[M+Na]	780.353873	HMDB0164418
-mz_00004	780.32	43	[2-{[hydroxy(1-{2-[(1-hydroxy-2-{[1-hydroxy-2-({hydroxy[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propylidene)amino]acetyl}pyrrolidin-2-yl)methylidene]amino}pentanedioic acid]	757.36465549	C36H51N7O11	[M+Na]	780.353873	HMDB0164423
-mz_00004	780.32	43	[1-(4-carboxy-2-{[hydroxy({1-[2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)acetyl]pyrrolidin-2-yl})methylidene]amino}butanoyl)pyrrolidine-2-carboxylic acid]	757.36465549	C36H51N7O11	[M+Na]	780.353873	HMDB0164424
-mz_00005	956.25	36	[Α-D-glcnac3S-(1→4)-β-D-glca(1→3)-β-D-gal(1→3)-β-D-gal(1→4)-D-xyl]	933.2267458	C31H51NO29S	[M+Na]	956.215964	HMDB0062476
-mz_00005	956.25	48	[(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA]	933.214589966	C31H50N7O18P3S	[M+Na]	956.203808	HMDB0062370
+mz_00003	420.16	43	[Simulansamide]	397.152537473	C22H23NO6	[M+Na]	420.141755	HMDB0030435
+mz_00004	780.32	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A
+mz_00005	956.25	36	["(2S,3S,4R,5R,6R)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxy-3-{[(2R,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}oxane-2-carboxylic acid"]	933.2267458	C31H51NO29S	[M+Na]	956.215964	HMDB0062476
+mz_00005	956.25	48	[(3S)-3-isopropenyl-6-oxoheptanoyl-CoA]	933.214589966	C31H50N7O18P3S	[M+Na]	956.203808	HMDB0062370
 mz_00006	1100.45	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A
--- a/wsdl_hmdb.pl	Thu Feb 14 08:36:52 2019 -0500
+++ b/wsdl_hmdb.pl	Fri Nov 20 17:29:18 2020 +0000
@@ -144,6 +144,7 @@
 	foreach my $mzs ( @{$submasses} ) {
 #		print Dumper $mzs ;
 		my $result = undef ;
+		my $cleanedResult = undef ;
 		
 		my ( $hmdb_masses, $nb_masses_to_submit ) = $oHmdb->prepare_multi_masses_query($mzs) ;
 		my ($hmdb_adducts, $nb_selected_adducts) = $oHmdb->prepareAdductListFormat($adductType) ;
@@ -157,9 +158,16 @@
 		
 		sleep(1) ;
 		
-		($result) = $oHmdb->parse_hmdb_csv_results($hmdb_pages, $mzs, $max_query) ; ## hash format result
-		## This previous step return results with cutoff on the number of entries returned ! 
-		$results = [ @$results, @$result ] ;
+		## hard modification with $max_query fixed at 1000 !!! Need to be refactoring
+		## Cutof will be done in next method after URI check
+		($result) = $oHmdb->parse_hmdb_csv_results($hmdb_pages, $mzs, 1000) ; ## hash format result
+		
+		## This previous step return results with cutoff on the number of entries returned !
+		
+		## clean/max result by testing each HMDB_ID page in HMDB
+		($cleanedResult) = $oHmdb->checkHmdbUrlEntries($CONF->{'HMDB_METABOCARD_URL'}, $result, $max_query ) ;
+				
+		$results = [ @$results, @$cleanedResult ] ;
 		
 #		sleep(1) ;
 		$cluster ++ ;
--- a/wsdl_hmdb.xml	Thu Feb 14 08:36:52 2019 -0500
+++ b/wsdl_hmdb.xml	Fri Nov 20 17:29:18 2020 +0000
@@ -232,6 +232,7 @@
   		<param name="delta" value="0.05"/>
   		<param name="mode" value="positive"/>
   		<param name="maxquery" value="5"/>
+  		<param name="adduct_type" value="M+H"/>
   		<output name="variableMetadata2" file="out_test03.tabular"/>
   		<output name="HmdbOutWeb2" file="out_test03.html"/>
   		<output name="HmdbOutXlsx2" file="out_test03.txt"/>