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changeset 24:d8e2ede293a6 draft

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Prod branch Updating with v.:CI_COMMIT_TAG- - Fxx
author fgiacomoni
date Thu, 19 May 2022 14:41:34 +0000
parents 2d8a310e86ce
children 8f7546d0b925
files conf_hmdb.cfg 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, 115 insertions(+), 85 deletions(-) [+]
line wrap: on
line diff
--- a/conf_hmdb.cfg	Thu May 19 13:43:09 2022 +0000
+++ b/conf_hmdb.cfg	Thu May 19 14:41:34 2022 +0000
@@ -1,7 +1,7 @@
 ## Conf file for wsdl_hmdb.pl script
 #
 ## Version -- edited by F.Giacomoni 
-VERSION=1.6.0 
+VERSION=1.7.1 
 #
 ## ARGVT
 # Hmdb limits per job (max is 700)
@@ -14,4 +14,4 @@
 #
 ## HTML OUTPUT : 
 HTML_ENTRIES_PER_PAGE=4
-HMDB_METABOCARD_URL=http://www.hmdb.ca/metabolites/
+HMDB_METABOCARD_URL=https://hmdb.ca/metabolites/
--- a/lib/hmdb.pm	Thu May 19 13:43:09 2022 +0000
+++ b/lib/hmdb.pm	Thu May 19 14:41:34 2022 +0000
@@ -710,7 +710,7 @@
 			#query_mass,compound_id,compound_name,formula,monoisotopic_mass,adduct,adduct_type,adduct_m/z,"delta(ppm),",ccs_value',
     		
     		if ( $line =~ /(\d+\.\d+),(\w+),(.*),(\w+),(\d+\.\d+),([\w|n\/a|\s+]+)\s*,(\+|\-),(\d+\.\d+),(\d+),(\d*)/   ) {
-    			print "$line\n" ;
+    			#print "$line\n" ;
     		#if ( $line =~ /(\d+\.\d+),(\w+),(.*),([\w|n\/a|\s+]+)\s*,(\w+),(\d+\.\d+),(.*),(\+|\-),(\d+\.\d+),(\d+)/  ) {
     			my @entry = ("$1","$2","$3","$4","$5","$6","$7","$8","$9","$10") ;
 
--- a/test-data/out_test02.html	Thu May 19 13:43:09 2022 +0000
+++ b/test-data/out_test02.html	Thu May 19 14:41:34 2022 +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</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: 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">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_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">O-Methylisourea</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0255861" target="_blank" class="btn">HMDB0255861</a></td><td class="ca">C2H6N2O</td><td class="ca">74.048012821</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-Propyl-N-nitrosourea</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0255236" target="_blank" class="btn">HMDB0255236</a></td><td class="ca">C4H9N3O2</td><td class="ca">131.069476542</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">N-METHYL-N-FORMYLHYDRAZINE</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0255179" target="_blank" class="btn">HMDB0255179</a></td><td class="ca">C2H6N2O</td><td class="ca">74.048012821</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">Asparaginamide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0248665" target="_blank" class="btn">HMDB0248665</a></td><td class="ca">C4H9N3O2</td><td class="ca">131.069476542</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">N'-Hydroxyethanimidamide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0243752" target="_blank" class="btn">HMDB0243752</a></td><td class="ca">C2H6N2O</td><td class="ca">74.048012821</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="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">"Propan-2,2-diyl"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0251402" target="_blank" class="btn">HMDB0251402</a></td><td class="ca">C3H6</td><td class="ca">42.046950193</td><td class="ca">M+CH3OH+H</td><td class="ca">+</td><td class="ca">75.080439</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">Methylene</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0249629" target="_blank" class="btn">HMDB0249629</a></td><td class="ca">CH2</td><td class="ca">14.015650064</td><td class="ca">M+IsoProp+H</td><td class="ca">+</td><td class="ca">75.08099</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">Cyclopropane</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0250673" target="_blank" class="btn">HMDB0250673</a></td><td class="ca">C3H6</td><td class="ca">42.046950193</td><td class="ca">M+CH3OH+H</td><td class="ca">+</td><td class="ca">75.080439</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">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">Propylene</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0256839" target="_blank" class="btn">HMDB0256839</a></td><td class="ca">C3H6</td><td class="ca">42.046950192</td><td class="ca">M+CH3OH+H</td><td class="ca">+</td><td class="ca">75.080439</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">Glutamic acid diethyl ester</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0252807" target="_blank" class="btn">HMDB0252807</a></td><td class="ca">C9H17NO4</td><td class="ca">203.115758031</td><td class="ca">M+2H+Na</td><td class="ca">+</td><td class="ca">76.039843</td><td class="ca">5</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Methylcarbonyloxy</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0249651" target="_blank" class="btn">HMDB0249651</a></td><td class="ca">C2H2O2</td><td class="ca">58.005479304</td><td class="ca">M+NH4</td><td class="ca">+</td><td class="ca">76.039302</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">o-Acetylhydroxylamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0248304" target="_blank" class="btn">HMDB0248304</a></td><td class="ca">C2H5NO2</td><td class="ca">75.032028405</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">2-Hydroxyacetamide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0245149" target="_blank" class="btn">HMDB0245149</a></td><td class="ca">C2H5NO2</td><td class="ca">75.032028405</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">1-Carboxyethylisoleucine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0242158" target="_blank" class="btn">HMDB0242158</a></td><td class="ca">C9H17NO4</td><td class="ca">203.115758031</td><td class="ca">M+2H+Na</td><td class="ca">+</td><td class="ca">76.039843</td><td class="ca">5</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">2-(2-Hydroxypropan-2-ylamino)propan-2-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0257796" target="_blank" class="btn">HMDB0257796</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="white"><td class="ca" colspan="2"></td><td class="ca">Aminopropanol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0248330" target="_blank" class="btn">HMDB0248330</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">2-Methoxyethylamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0245205" target="_blank" class="btn">HMDB0245205</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">(E)-1-Propenol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0243637" target="_blank" class="btn">HMDB0243637</a></td><td class="ca">C3H6O</td><td class="ca">58.041864813</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="white"><td class="ca" colspan="2"></td><td class="ca">Methyl vinyl ether</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0254619" target="_blank" class="btn">HMDB0254619</a></td><td class="ca">C3H6O</td><td class="ca">58.041864813</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">2-(2-Hydroxypropan-2-ylamino)propan-2-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0257796" target="_blank" class="btn">HMDB0257796</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><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Aminopropanol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0248330" target="_blank" class="btn">HMDB0248330</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">2-Methoxyethylamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0245205" target="_blank" class="btn">HMDB0245205</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">(E)-1-Propenol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0243637" target="_blank" class="btn">HMDB0243637</a></td><td class="ca">C3H6O</td><td class="ca">58.041864813</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><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Methyl vinyl ether</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0254619" target="_blank" class="btn">HMDB0254619</a></td><td class="ca">C3H6O</td><td class="ca">58.041864813</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 May 19 13:43:09 2022 +0000
+++ b/test-data/out_test02.tabular	Thu May 19 14:41:34 2022 +0000
@@ -1,7 +1,7 @@
 id	mz	rt	hmdb(delta::name::mz::formula::adduct::id)
-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"
+1	7.02080998	49.38210915	NONE
+2	75.05547146	0.658528069	"2::[O-Methylisourea]::74.048012821::C2H6N2O::[M+H]::HMDB0255861 | 2::[N-Propyl-N-nitrosourea]::131.069476542::C4H9N3O2::[M+H+NH4]::HMDB0255236 | 2::[N-METHYL-N-FORMYLHYDRAZINE]::74.048012821::C2H6N2O::[M+H]::HMDB0255179 | 2::[Asparaginamide]::131.069476542::C4H9N3O2::[M+H+NH4]::HMDB0248665 | 2::[N'-Hydroxyethanimidamide]::74.048012821::C2H6N2O::[M+H]::HMDB0243752"
+3	75.08059797	1743.94267	"2::[""Propan-2,2-diyl""]::42.046950193::C3H6::[M+CH3OH+H]::HMDB0251402 | 5::[Methylene]::14.015650064::CH2::[M+IsoProp+H]::HMDB0249629 | 2::[Cyclopropane]::42.046950193::C3H6::[M+CH3OH+H]::HMDB0250673 | 0::[Pyrophosphate]::177.943225506::H4O7P2::[M+H+2Na]::HMDB0000250 | 2::[Propylene]::42.046950192::C3H6::[M+CH3OH+H]::HMDB0256839"
+4	76.03942694	51.23158899	"5::[Glutamic acid diethyl ester]::203.115758031::C9H17NO4::[M+2H+Na]::HMDB0252807 | 2::[Methylcarbonyloxy]::58.005479304::C2H2O2::[M+NH4]::HMDB0249651 | 2::[o-Acetylhydroxylamine]::75.032028405::C2H5NO2::[M+H]::HMDB0248304 | 2::[2-Hydroxyacetamide]::75.032028405::C2H5NO2::[M+H]::HMDB0245149 | 5::[1-Carboxyethylisoleucine]::203.115758031::C9H17NO4::[M+2H+Na]::HMDB0242158"
+5	76.07584477	50.51249853	"2::[2-(2-Hydroxypropan-2-ylamino)propan-2-ol]::133.110278727::C6H15NO2::[M+H+NH4]::HMDB0257796 | 2::[Aminopropanol]::75.068413914::C3H9NO::[M+H]::HMDB0248330 | 2::[2-Methoxyethylamine]::75.068413914::C3H9NO::[M+H]::HMDB0245205 | 2::[(E)-1-Propenol]::58.041864813::C3H6O::[M+NH4]::HMDB0243637 | 2::[Methyl vinyl ether]::58.041864813::C3H6O::[M+NH4]::HMDB0254619"
+6	76.07593168	0.149308136	"3::[2-(2-Hydroxypropan-2-ylamino)propan-2-ol]::133.110278727::C6H15NO2::[M+H+NH4]::HMDB0257796 | 3::[Aminopropanol]::75.068413914::C3H9NO::[M+H]::HMDB0248330 | 3::[2-Methoxyethylamine]::75.068413914::C3H9NO::[M+H]::HMDB0245205 | 3::[(E)-1-Propenol]::58.041864813::C3H6O::[M+NH4]::HMDB0243637 | 3::[Methyl vinyl ether]::58.041864813::C3H6O::[M+NH4]::HMDB0254619"
--- a/test-data/out_test02.txt	Thu May 19 13:43:09 2022 +0000
+++ b/test-data/out_test02.txt	Thu May 19 14:41:34 2022 +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]	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	[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	[Beta-Guanidinopropionic acid]	131.069476547	C4H9N3O2	[M+H+NH4]	75.055288	HMDB0013222
+mz_00001	7.02080998	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A
+mz_00002	75.05547146	2	[O-Methylisourea]	74.048012821	C2H6N2O	[M+H]	75.055289	HMDB0255861
+mz_00002	75.05547146	2	[N-Propyl-N-nitrosourea]	131.069476542	C4H9N3O2	[M+H+NH4]	75.055288	HMDB0255236
+mz_00002	75.05547146	2	[N-METHYL-N-FORMYLHYDRAZINE]	74.048012821	C2H6N2O	[M+H]	75.055289	HMDB0255179
+mz_00002	75.05547146	2	[Asparaginamide]	131.069476542	C4H9N3O2	[M+H+NH4]	75.055288	HMDB0248665
+mz_00002	75.05547146	2	[N'-Hydroxyethanimidamide]	74.048012821	C2H6N2O	[M+H]	75.055289	HMDB0243752
+mz_00003	75.08059797	2	["Propan-2,2-diyl"]	42.046950193	C3H6	[M+CH3OH+H]	75.080439	HMDB0251402
+mz_00003	75.08059797	5	[Methylene]	14.015650064	CH2	[M+IsoProp+H]	75.08099	HMDB0249629
+mz_00003	75.08059797	2	[Cyclopropane]	42.046950193	C3H6	[M+CH3OH+H]	75.080439	HMDB0250673
 mz_00003	75.08059797	0	[Pyrophosphate]	177.943225506	H4O7P2	[M+H+2Na]	75.080599	HMDB0000250
-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	["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	[Ethyl nitrite]	75.032028409	C2H5NO2	[M+H]	76.039304	HMDB0031239
-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	[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	[Methyloxirane]	58.041864814	C3H6O	[M+NH4]	76.075688	HMDB0031558
+mz_00003	75.08059797	2	[Propylene]	42.046950192	C3H6	[M+CH3OH+H]	75.080439	HMDB0256839
+mz_00004	76.03942694	5	[Glutamic acid diethyl ester]	203.115758031	C9H17NO4	[M+2H+Na]	76.039843	HMDB0252807
+mz_00004	76.03942694	2	[Methylcarbonyloxy]	58.005479304	C2H2O2	[M+NH4]	76.039302	HMDB0249651
+mz_00004	76.03942694	2	[o-Acetylhydroxylamine]	75.032028405	C2H5NO2	[M+H]	76.039304	HMDB0248304
+mz_00004	76.03942694	2	[2-Hydroxyacetamide]	75.032028405	C2H5NO2	[M+H]	76.039304	HMDB0245149
+mz_00004	76.03942694	5	[1-Carboxyethylisoleucine]	203.115758031	C9H17NO4	[M+2H+Na]	76.039843	HMDB0242158
+mz_00005	76.07584477	2	[2-(2-Hydroxypropan-2-ylamino)propan-2-ol]	133.110278727	C6H15NO2	[M+H+NH4]	76.075689	HMDB0257796
+mz_00005	76.07584477	2	[Aminopropanol]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0248330
+mz_00005	76.07584477	2	[2-Methoxyethylamine]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0245205
+mz_00005	76.07584477	2	[(E)-1-Propenol]	58.041864813	C3H6O	[M+NH4]	76.075688	HMDB0243637
+mz_00005	76.07584477	2	[Methyl vinyl ether]	58.041864813	C3H6O	[M+NH4]	76.075688	HMDB0254619
+mz_00006	76.07593168	3	[2-(2-Hydroxypropan-2-ylamino)propan-2-ol]	133.110278727	C6H15NO2	[M+H+NH4]	76.075689	HMDB0257796
+mz_00006	76.07593168	3	[Aminopropanol]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0248330
+mz_00006	76.07593168	3	[2-Methoxyethylamine]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0245205
+mz_00006	76.07593168	3	[(E)-1-Propenol]	58.041864813	C3H6O	[M+NH4]	76.075688	HMDB0243637
+mz_00006	76.07593168	3	[Methyl vinyl ether]	58.041864813	C3H6O	[M+NH4]	76.075688	HMDB0254619
--- a/test-data/out_test03.html	Thu May 19 13:43:09 2022 +0000
+++ b/test-data/out_test03.html	Thu May 19 14:41:34 2022 +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">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>
\ 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">Trinitrosotrimethylenetriamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0259249" target="_blank" class="btn">HMDB0259249</a></td><td class="ca">C3H6N6O3</td><td class="ca">174.050138077</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">175.057414</td><td class="ca">271</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"Naphthalene-1,2,4-trione"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0257698" target="_blank" class="btn">HMDB0257698</a></td><td class="ca">C10H6O3</td><td class="ca">174.031694053</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">175.03897</td><td class="ca">166</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Phenyl phosphonothioate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0256424" target="_blank" class="btn">HMDB0256424</a></td><td class="ca">C6H7O2PS</td><td class="ca">173.990437637</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">174.997714</td><td class="ca">70</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">p-TOLUENESULFONYL FLUORIDE</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0256057" target="_blank" class="btn">HMDB0256057</a></td><td class="ca">C7H7FO2S</td><td class="ca">174.015078802</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">175.022355</td><td class="ca">71</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Aconitic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0247961" target="_blank" class="btn">HMDB0247961</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">"N,N-di-n-propyldopamine"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0255249" target="_blank" class="btn">HMDB0255249</a></td><td class="ca">C14H23NO2</td><td class="ca">237.172878985</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">238.180155</td><td class="ca">41</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Ethoxybenzyl diethylenetriamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0252022" target="_blank" class="btn">HMDB0252022</a></td><td class="ca">C13H23N3O</td><td class="ca">237.184112373</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">238.191388</td><td class="ca">6</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Deacetylmoxisylyte</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0250903" target="_blank" class="btn">HMDB0250903</a></td><td class="ca">C14H23NO2</td><td class="ca">237.172878985</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">238.180155</td><td class="ca">41</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">viloxazine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0259807" target="_blank" class="btn">HMDB0259807</a></td><td class="ca">C13H19NO3</td><td class="ca">237.136493476</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">238.143769</td><td class="ca">194</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">Cligosiban</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0256366" target="_blank" class="btn">HMDB0256366</a></td><td class="ca">C19H19ClFN5O3</td><td class="ca">419.1160454</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">420.123321</td><td class="ca">87</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Perphenazine sulfoxide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0256352" target="_blank" class="btn">HMDB0256352</a></td><td class="ca">C21H26ClN3O2S</td><td class="ca">419.143426</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">420.150702</td><td class="ca">22</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0253933" target="_blank" class="btn">HMDB0253933</a></td><td class="ca">C15H25N5O7S</td><td class="ca">419.147469339</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">420.154745</td><td class="ca">13</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Dolutegravir</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0251580" target="_blank" class="btn">HMDB0251580</a></td><td class="ca">C20H19F2N3O5</td><td class="ca">419.12927705</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">420.136553</td><td class="ca">56</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Acorafloxacin</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0247964" target="_blank" class="btn">HMDB0247964</a></td><td class="ca">C21H23F2N3O4</td><td class="ca">419.165662559</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">420.172939</td><td class="ca">31</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">Ravtansine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0247402" target="_blank" class="btn">HMDB0247402</a></td><td class="ca">C38H54ClN3O10S</td><td class="ca">779.3218438</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">780.32912</td><td class="ca">12</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'-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">jasmonoyl-CoA</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0304397" target="_blank" class="btn">HMDB0304397</a></td><td class="ca">C33H48N7O18P3S</td><td class="ca">955.201134221</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">956.20841</td><td class="ca">43</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_test03.tabular	Thu May 19 13:43:09 2022 +0000
+++ b/test-data/out_test03.tabular	Thu May 19 14:41:34 2022 +0000
@@ -1,11 +1,19 @@
 ID	Query(Da)	Delta(ppm)	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
-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_00001	175.01	271	[Trinitrosotrimethylenetriamine]	174.050138077	C3H6N6O3	[M+H]	175.057414	HMDB0259249
+mz_00001	175.01	166	["Naphthalene-1,2,4-trione"]	174.031694053	C10H6O3	[M+H]	175.03897	HMDB0257698
+mz_00001	175.01	70	[Phenyl phosphonothioate]	173.990437637	C6H7O2PS	[M+H]	174.997714	HMDB0256424
+mz_00001	175.01	71	[p-TOLUENESULFONYL FLUORIDE]	174.015078802	C7H7FO2S	[M+H]	175.022355	HMDB0256057
+mz_00001	175.01	78	[Aconitic acid]	174.016437913	C6H6O6	[M+H]	175.023714	HMDB0247961
+mz_00002	238.19	41	["N,N-di-n-propyldopamine"]	237.172878985	C14H23NO2	[M+H]	238.180155	HMDB0255249
+mz_00002	238.19	6	[Ethoxybenzyl diethylenetriamine]	237.184112373	C13H23N3O	[M+H]	238.191388	HMDB0252022
+mz_00002	238.19	41	[Deacetylmoxisylyte]	237.172878985	C14H23NO2	[M+H]	238.180155	HMDB0250903
+mz_00002	238.19	194	[viloxazine]	237.136493476	C13H19NO3	[M+H]	238.143769	HMDB0259807
+mz_00003	420.16	87	[Cligosiban]	419.1160454	C19H19ClFN5O3	[M+H]	420.123321	HMDB0256366
+mz_00003	420.16	22	[Perphenazine sulfoxide]	419.143426	C21H26ClN3O2S	[M+H]	420.150702	HMDB0256352
+mz_00003	420.16	13	["Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-"]	419.147469339	C15H25N5O7S	[M+H]	420.154745	HMDB0253933
+mz_00003	420.16	56	[Dolutegravir]	419.12927705	C20H19F2N3O5	[M+H]	420.136553	HMDB0251580
+mz_00003	420.16	31	[Acorafloxacin]	419.165662559	C21H23F2N3O4	[M+H]	420.172939	HMDB0247964
+mz_00004	780.32	12	[Ravtansine]	779.3218438	C38H54ClN3O10S	[M+H]	780.32912	HMDB0247402
 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_00005	956.25	43	[jasmonoyl-CoA]	955.201134221	C33H48N7O18P3S	[M+H]	956.20841	HMDB0304397
 mz_00006	1100.45	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A
--- a/test-data/out_test03.txt	Thu May 19 13:43:09 2022 +0000
+++ b/test-data/out_test03.txt	Thu May 19 14:41:34 2022 +0000
@@ -1,11 +1,19 @@
 ID	Query(Da)	Delta(ppm)	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
-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_00001	175.01	271	[Trinitrosotrimethylenetriamine]	174.050138077	C3H6N6O3	[M+H]	175.057414	HMDB0259249
+mz_00001	175.01	166	["Naphthalene-1,2,4-trione"]	174.031694053	C10H6O3	[M+H]	175.03897	HMDB0257698
+mz_00001	175.01	70	[Phenyl phosphonothioate]	173.990437637	C6H7O2PS	[M+H]	174.997714	HMDB0256424
+mz_00001	175.01	71	[p-TOLUENESULFONYL FLUORIDE]	174.015078802	C7H7FO2S	[M+H]	175.022355	HMDB0256057
+mz_00001	175.01	78	[Aconitic acid]	174.016437913	C6H6O6	[M+H]	175.023714	HMDB0247961
+mz_00002	238.19	41	["N,N-di-n-propyldopamine"]	237.172878985	C14H23NO2	[M+H]	238.180155	HMDB0255249
+mz_00002	238.19	6	[Ethoxybenzyl diethylenetriamine]	237.184112373	C13H23N3O	[M+H]	238.191388	HMDB0252022
+mz_00002	238.19	41	[Deacetylmoxisylyte]	237.172878985	C14H23NO2	[M+H]	238.180155	HMDB0250903
+mz_00002	238.19	194	[viloxazine]	237.136493476	C13H19NO3	[M+H]	238.143769	HMDB0259807
+mz_00003	420.16	87	[Cligosiban]	419.1160454	C19H19ClFN5O3	[M+H]	420.123321	HMDB0256366
+mz_00003	420.16	22	[Perphenazine sulfoxide]	419.143426	C21H26ClN3O2S	[M+H]	420.150702	HMDB0256352
+mz_00003	420.16	13	["Glycine, L-gamma-glutamyl-2-(1-methyl-4-(nitrosothio)-4-piperidinyl)glycyl-"]	419.147469339	C15H25N5O7S	[M+H]	420.154745	HMDB0253933
+mz_00003	420.16	56	[Dolutegravir]	419.12927705	C20H19F2N3O5	[M+H]	420.136553	HMDB0251580
+mz_00003	420.16	31	[Acorafloxacin]	419.165662559	C21H23F2N3O4	[M+H]	420.172939	HMDB0247964
+mz_00004	780.32	12	[Ravtansine]	779.3218438	C38H54ClN3O10S	[M+H]	780.32912	HMDB0247402
 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_00005	956.25	43	[jasmonoyl-CoA]	955.201134221	C33H48N7O18P3S	[M+H]	956.20841	HMDB0304397
 mz_00006	1100.45	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A
--- a/test-data/out_test04.html	Thu May 19 13:43:09 2022 +0000
+++ b/test-data/out_test04.html	Thu May 19 14:41:34 2022 +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">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>
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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">4-Hydrazinylpyridine-3-carboxamide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0258083" target="_blank" class="btn">HMDB0258083</a></td><td class="ca">C6H8N4O</td><td class="ca">152.069810894</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">175.059029</td><td class="ca">280</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">9-Sulfanylpurine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0257842" target="_blank" class="btn">HMDB0257842</a></td><td class="ca">C5H4N4S</td><td class="ca">152.015667319</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-Phenyl thioacetate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0257424" target="_blank" class="btn">HMDB0257424</a></td><td class="ca">C8H8OS</td><td class="ca">152.029586052</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">"n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0255171" target="_blank" class="btn">HMDB0255171</a></td><td class="ca">C7H8N2O2</td><td class="ca">152.058577506</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">175.047796</td><td class="ca">216</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Methyl pyridone carboxamide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0254609" target="_blank" class="btn">HMDB0254609</a></td><td class="ca">C7H8N2O2</td><td class="ca">152.058577506</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">175.047796</td><td class="ca">216</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">Ethyl butylacetylaminopropionate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0246904" target="_blank" class="btn">HMDB0246904</a></td><td class="ca">C11H21NO3</td><td class="ca">215.15214354</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="green"><td class="ca" colspan="2"></td><td class="ca">Hexaminolevulinate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0253144" target="_blank" class="btn">HMDB0253144</a></td><td class="ca">C11H21NO3</td><td class="ca">215.15214354</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="green"><td class="ca" colspan="2"></td><td class="ca">ω-hydroxylaurate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0304547" target="_blank" class="btn">HMDB0304547</a></td><td class="ca">C12H23O3</td><td class="ca">215.165268181</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">238.154486</td><td class="ca">149</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">"N-Acetyl-9-aminominocycline, (4R)-"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0259457" target="_blank" class="btn">HMDB0259457</a></td><td class="ca">C20H31NO7</td><td class="ca">397.210052342</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">420.19927</td><td class="ca">93</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Reduced ketanserin</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0257133" target="_blank" class="btn">HMDB0257133</a></td><td class="ca">C22H24FN3O3</td><td class="ca">397.180169808</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">420.169388</td><td class="ca">22</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"1,2,4-Triazolo(4,3-b)pyridazine, 7-cyclobutyl-3-(2,6-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0254773" target="_blank" class="btn">HMDB0254773</a></td><td class="ca">C19H17F2N7O</td><td class="ca">397.146264521</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">420.135483</td><td class="ca">58</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-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0253359" target="_blank" class="btn">HMDB0253359</a></td><td class="ca">C23H24FNO4</td><td class="ca">397.16893642</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">420.158154</td><td class="ca">4</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">CI-1044</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0250223" target="_blank" class="btn">HMDB0250223</a></td><td class="ca">C23H19N5O2</td><td class="ca">397.153874872</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">420.143093</td><td class="ca">40</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">Vaniprevir</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0259762" target="_blank" class="btn">HMDB0259762</a></td><td class="ca">C38H55N5O9S</td><td class="ca">757.372049545</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">780.361268</td><td class="ca">53</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">undec-10-enoyl-CoA</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0300959" target="_blank" class="btn">HMDB0300959</a></td><td class="ca">C32H54N7O17P3S</td><td class="ca">933.250975475</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">956.240193</td><td class="ca">10</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Undec-8-enoyl-CoA</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0300958" target="_blank" class="btn">HMDB0300958</a></td><td class="ca">C32H54N7O17P3S</td><td class="ca">933.250975475</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">956.240193</td><td class="ca">10</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Undec-9-enoyl-CoA</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0300957" target="_blank" class="btn">HMDB0300957</a></td><td class="ca">C32H54N7O17P3S</td><td class="ca">933.250975475</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">956.240193</td><td class="ca">10</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Undec-3-enoyl-CoA</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0300956" target="_blank" class="btn">HMDB0300956</a></td><td class="ca">C32H54N7O17P3S</td><td class="ca">933.250975475</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">956.240193</td><td class="ca">10</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">(7E)-Undec-7-enoyl-CoA</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0300955" target="_blank" class="btn">HMDB0300955</a></td><td class="ca">C32H54N7O17P3S</td><td class="ca">933.250975475</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">956.240193</td><td class="ca">10</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 May 19 13:43:09 2022 +0000
+++ b/test-data/out_test04.tabular	Thu May 19 14:41:34 2022 +0000
@@ -1,16 +1,23 @@
 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	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_00001	175.01	280	[4-Hydrazinylpyridine-3-carboxamide]	152.069810894	C6H8N4O	[M+Na]	175.059029	HMDB0258083
+mz_00001	175.01	29	[9-Sulfanylpurine]	152.015667319	C5H4N4S	[M+Na]	175.004885	HMDB0257842
+mz_00001	175.01	50	[S-Phenyl thioacetate]	152.029586052	C8H8OS	[M+Na]	175.018804	HMDB0257424
+mz_00001	175.01	216	["n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide"]	152.058577506	C7H8N2O2	[M+Na]	175.047796	HMDB0255171
+mz_00001	175.01	216	[Methyl pyridone carboxamide]	152.058577506	C7H8N2O2	[M+Na]	175.047796	HMDB0254609
+mz_00002	238.19	204	[Ethyl butylacetylaminopropionate]	215.15214354	C11H21NO3	[M+Na]	238.141362	HMDB0246904
+mz_00002	238.19	204	[Hexaminolevulinate]	215.15214354	C11H21NO3	[M+Na]	238.141362	HMDB0253144
+mz_00002	238.19	149	[ω-hydroxylaurate]	215.165268181	C12H23O3	[M+Na]	238.154486	HMDB0304547
 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	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_00003	420.16	93	["N-Acetyl-9-aminominocycline, (4R)-"]	397.210052342	C20H31NO7	[M+Na]	420.19927	HMDB0259457
+mz_00003	420.16	22	[Reduced ketanserin]	397.180169808	C22H24FN3O3	[M+Na]	420.169388	HMDB0257133
+mz_00003	420.16	58	["1,2,4-Triazolo(4,3-b)pyridazine, 7-cyclobutyl-3-(2,6-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-"]	397.146264521	C19H17F2N7O	[M+Na]	420.135483	HMDB0254773
+mz_00003	420.16	4	[6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one]	397.16893642	C23H24FNO4	[M+Na]	420.158154	HMDB0253359
+mz_00003	420.16	40	[CI-1044]	397.153874872	C23H19N5O2	[M+Na]	420.143093	HMDB0250223
+mz_00004	780.32	53	[Vaniprevir]	757.372049545	C38H55N5O9S	[M+Na]	780.361268	HMDB0259762
+mz_00005	956.25	10	[undec-10-enoyl-CoA]	933.250975475	C32H54N7O17P3S	[M+Na]	956.240193	HMDB0300959
+mz_00005	956.25	10	[Undec-8-enoyl-CoA]	933.250975475	C32H54N7O17P3S	[M+Na]	956.240193	HMDB0300958
+mz_00005	956.25	10	[Undec-9-enoyl-CoA]	933.250975475	C32H54N7O17P3S	[M+Na]	956.240193	HMDB0300957
+mz_00005	956.25	10	[Undec-3-enoyl-CoA]	933.250975475	C32H54N7O17P3S	[M+Na]	956.240193	HMDB0300956
+mz_00005	956.25	10	[(7E)-Undec-7-enoyl-CoA]	933.250975475	C32H54N7O17P3S	[M+Na]	956.240193	HMDB0300955
 mz_00006	1100.45	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A
--- a/test-data/out_test04.txt	Thu May 19 13:43:09 2022 +0000
+++ b/test-data/out_test04.txt	Thu May 19 14:41:34 2022 +0000
@@ -1,16 +1,23 @@
 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	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_00001	175.01	280	[4-Hydrazinylpyridine-3-carboxamide]	152.069810894	C6H8N4O	[M+Na]	175.059029	HMDB0258083
+mz_00001	175.01	29	[9-Sulfanylpurine]	152.015667319	C5H4N4S	[M+Na]	175.004885	HMDB0257842
+mz_00001	175.01	50	[S-Phenyl thioacetate]	152.029586052	C8H8OS	[M+Na]	175.018804	HMDB0257424
+mz_00001	175.01	216	["n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide"]	152.058577506	C7H8N2O2	[M+Na]	175.047796	HMDB0255171
+mz_00001	175.01	216	[Methyl pyridone carboxamide]	152.058577506	C7H8N2O2	[M+Na]	175.047796	HMDB0254609
+mz_00002	238.19	204	[Ethyl butylacetylaminopropionate]	215.15214354	C11H21NO3	[M+Na]	238.141362	HMDB0246904
+mz_00002	238.19	204	[Hexaminolevulinate]	215.15214354	C11H21NO3	[M+Na]	238.141362	HMDB0253144
+mz_00002	238.19	149	[ω-hydroxylaurate]	215.165268181	C12H23O3	[M+Na]	238.154486	HMDB0304547
 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	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_00003	420.16	93	["N-Acetyl-9-aminominocycline, (4R)-"]	397.210052342	C20H31NO7	[M+Na]	420.19927	HMDB0259457
+mz_00003	420.16	22	[Reduced ketanserin]	397.180169808	C22H24FN3O3	[M+Na]	420.169388	HMDB0257133
+mz_00003	420.16	58	["1,2,4-Triazolo(4,3-b)pyridazine, 7-cyclobutyl-3-(2,6-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-"]	397.146264521	C19H17F2N7O	[M+Na]	420.135483	HMDB0254773
+mz_00003	420.16	4	[6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one]	397.16893642	C23H24FNO4	[M+Na]	420.158154	HMDB0253359
+mz_00003	420.16	40	[CI-1044]	397.153874872	C23H19N5O2	[M+Na]	420.143093	HMDB0250223
+mz_00004	780.32	53	[Vaniprevir]	757.372049545	C38H55N5O9S	[M+Na]	780.361268	HMDB0259762
+mz_00005	956.25	10	[undec-10-enoyl-CoA]	933.250975475	C32H54N7O17P3S	[M+Na]	956.240193	HMDB0300959
+mz_00005	956.25	10	[Undec-8-enoyl-CoA]	933.250975475	C32H54N7O17P3S	[M+Na]	956.240193	HMDB0300958
+mz_00005	956.25	10	[Undec-9-enoyl-CoA]	933.250975475	C32H54N7O17P3S	[M+Na]	956.240193	HMDB0300957
+mz_00005	956.25	10	[Undec-3-enoyl-CoA]	933.250975475	C32H54N7O17P3S	[M+Na]	956.240193	HMDB0300956
+mz_00005	956.25	10	[(7E)-Undec-7-enoyl-CoA]	933.250975475	C32H54N7O17P3S	[M+Na]	956.240193	HMDB0300955
 mz_00006	1100.45	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A
--- a/wsdl_hmdb.pl	Thu May 19 13:43:09 2022 +0000
+++ b/wsdl_hmdb.pl	Thu May 19 14:41:34 2022 +0000
@@ -49,7 +49,7 @@
 				"output_tabular:s"	=> \$out_tab,			## option : path to the ouput (tabular : input+results )
 				"output_html|v:s"	=> \$out_html,			## option : path to the results view (output2)
 				"output_xlsx:s"		=> \$out_xls,			## option : path to the xls-like format output
-				#"advancedFeatures:i"=> \$advancedFeatures,	## option : set to 1 to get advanced options or 0 to get first level only.
+				"advancedFeatures:i"=> \$advancedFeatures,	## option : set to 1 to get advanced options or 0 to get first level only.
 				"verbose:i"			=> \$VERBOSE,			## VERBOSE Of the tool
             ) ;
 
@@ -160,7 +160,7 @@
 		
 		## hard modification with $max_query fixed at 1000 !!! Need to be refactoring
 		## Cutof will be done in next method after URI check
-		($result) = $oHmdb->getMatchesFromHmdb5WithUA($hmdb_pages, $mzs, 1000) ; ## hash format result
+		($result) = $oHmdb->parseHmdb5CSVResults($hmdb_pages, $mzs, 1000) ; ## hash format result
 		
 		## This previous step return results with cutoff on the number of entries returned !
 		
@@ -216,7 +216,7 @@
 	($tbody_object) = $oHtml->add_mz_to_tbody_object($tbody_object, $CONF->{HTML_ENTRIES_PER_PAGE}, $masses, $ids) ;
 	($tbody_object) = $oHtml->add_entries_to_tbody_object($tbody_object, $CONF->{HTML_ENTRIES_PER_PAGE}, $masses, $results) ;
 	
-	print Dumper $tbody_object ;
+	# print Dumper $tbody_object ;
 	
 	
 	my $output_html = $oHtml->write_html_skel(\$out_html, $tbody_object, $nb_pages_for_html_out, $search_condition, $CONF->{'HTML_TEMPLATE'}, $CONF->{'JS_GALAXY_PATH'}, $CONF->{'CSS_GALAXY_PATH'}) ;
--- a/wsdl_hmdb.xml	Thu May 19 13:43:09 2022 +0000
+++ b/wsdl_hmdb.xml	Thu May 19 14:41:34 2022 +0000
@@ -1,6 +1,6 @@
-<tool id="wsdl_hmdb" name="HMDB MS search" version="1.7.0">
+<tool id="wsdl_hmdb" name="HMDB MS search" version="1.7.1">
   <description>
-        search by masses on HMDB online LCMS bank
+        search by masses on HMDB v5 online LCMS bank
   </description>
   
   <requirements>
@@ -29,10 +29,10 @@
                 -nblineheader "${$input_type.header.nbHeader}"
             #end if
             -colfactor "${input_type.colfactor}"
-            -output_tabular "$variableMetadata" -output_html "$HmdbOutWeb" -output_xls "$HmdbOutXlsx"
+            -output_tabular "$variableMetadata" -output_html "$HmdbOutWeb" -output_xlsx "$HmdbOutXlsx"
         #else:
             -mass "${input_type.mass}"
-            -output_tabular "$variableMetadata2" -output_html "$HmdbOutWeb2" -output_xls "$HmdbOutXlsx2"
+            -output_tabular "$variableMetadata2" -output_html "$HmdbOutWeb2" -output_xlsx "$HmdbOutXlsx2"
         #end if
         
         -mode "${mode_type.mode}"
@@ -377,7 +377,7 @@
 
 .. class:: warningmark
 
-And their "W4M courses 2021":
+And their "W4M courses 2022":
  | Using Galaxy4Metabolomics - W4M table format for Galaxy
  | Annotation Banks - Annotation