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changeset 10:4eb2de7c24d1 draft

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Master branch Updating - - Fxx
author fgiacomoni
date Mon, 01 Oct 2018 10:36:30 -0400
parents c32280662103
children ecb6a28552d6
files t/hmdb_managerTest.pl t/lib/hmdbTest.pm test-data/out_test03.html test-data/out_test03.tabular test-data/out_test03.txt wsdl_hmdb.pl wsdl_hmdb.xml
diffstat 7 files changed, 100 insertions(+), 61 deletions(-) [+]
line wrap: on
line diff
--- a/t/hmdb_managerTest.pl	Wed Sep 19 11:09:30 2018 -0400
+++ b/t/hmdb_managerTest.pl	Mon Oct 01 10:36:30 2018 -0400
@@ -57,13 +57,49 @@
 #          '420.16,HMDB60838,C17H17N3O4S,359.093976737,M+IsoProp+H,+,420.159317,0.000683',
 #          '420.16,HMDB60836,C17H17N3O4S,359.093976737,M+IsoProp+H,+,420.159317,0.000683'
 			## Update format - 2018-01-19... HMDB V04
-			'175.01,HMDB0060293,Hydroxidodioxidosulfidosulfate,C05529,H2O3S2,113.94453531,M+IsoProp+H,+,175.009875,1',
-			'175.01,HMDB0003745,Mesna,C03576,C2H6O3S2,141.975835438,M+CH3OH+H,+,175.009324,4',
-			'175.01,HMDB0031436,Silicic acid,n/a,H4O4Si,95.987885149,M+DMSO+H,+,175.009105,5',
-			'175.01,HMDB0033657,De-o-methylsterigmatocystin,C03683,C17H10O6,310.047738052,M+H+K,+,175.009086,5',
-			'175.01,HMDB0035230,"6,7-Dihydroxy-3-(4-hydroxyphenyl)furo[3,2-b]chromen-2-one",n/a,C17H10O6,310.047738052,M+H+K,+,175.009086,5',
-			'420.16,HMDB0060838,"4-hydroxy-5-[(4-{2-[(5-hydroxy-1,2-dihydropyridin-2-ylidene)amino]ethoxy}phenyl)methyl]-2,5-dihydro-1,3-thiazol-2-one",n/a,C17H17N3O4S,359.093976737,M+IsoProp+H,+,420.159317,2',
-			'420.16,HMDB0060836,N-Desmethyl O-hydroxyrosiglitazone,n/a,C17H17N3O4S,359.093976737,M+IsoProp+H,+,420.159317,2',
+#			'175.01,HMDB0060293,Hydroxidodioxidosulfidosulfate,C05529,H2O3S2,113.94453531,M+IsoProp+H,+,175.009875,1',
+#			'175.01,HMDB0003745,Mesna,C03576,C2H6O3S2,141.975835438,M+CH3OH+H,+,175.009324,4',
+#			'175.01,HMDB0031436,Silicic acid,n/a,H4O4Si,95.987885149,M+DMSO+H,+,175.009105,5',
+#			'175.01,HMDB0033657,De-o-methylsterigmatocystin,C03683,C17H10O6,310.047738052,M+H+K,+,175.009086,5',
+#			'175.01,HMDB0035230,"6,7-Dihydroxy-3-(4-hydroxyphenyl)furo[3,2-b]chromen-2-one",n/a,C17H10O6,310.047738052,M+H+K,+,175.009086,5',
+#			'420.16,HMDB0060838,"4-hydroxy-5-[(4-{2-[(5-hydroxy-1,2-dihydropyridin-2-ylidene)amino]ethoxy}phenyl)methyl]-2,5-dihydro-1,3-thiazol-2-one",n/a,C17H17N3O4S,359.093976737,M+IsoProp+H,+,420.159317,2',
+#			'420.16,HMDB0060836,N-Desmethyl O-hydroxyrosiglitazone,n/a,C17H17N3O4S,359.093976737,M+IsoProp+H,+,420.159317,2',
+			## Update results - 2018-09-20... HMDBv4
+			#'query_mass,compound_id,compound_name,kegg_id,formula,monoisotopic_mass,adduct,adduct_type,adduct_m/z,delta(ppm)',
+          '175.01,HMDB0149376,"2-{[5,6-dihydroxy-3-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid",n/a,C19H16O14S,500.026076369,M+2H+Na,+,175.009949,0',
+          '175.01,HMDB0149375,"2-({5,6-dihydroxy-4-oxo-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3-hydroxybutanedioic acid",n/a,C19H16O14S,500.026076369,M+2H+Na,+,175.009949,0',
+          '175.01,HMDB0149419,"2-{[5,8-dihydroxy-3-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid",n/a,C19H16O14S,500.026076369,M+2H+Na,+,175.009949,0',
+          '175.01,HMDB0149418,"2-({5,8-dihydroxy-4-oxo-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3-hydroxybutanedioic acid",n/a,C19H16O14S,500.026076369,M+2H+Na,+,175.009949,0',
+          '175.01,HMDB0149392,"2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid",n/a,C19H16O14S,500.026076369,M+2H+Na,+,175.009949,0',
+          '175.01,HMDB0149391,"2-hydroxy-3-({5-hydroxy-3-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)butanedioic acid",n/a,C19H16O14S,500.026076369,M+2H+Na,+,175.009949,0',
+          '175.01,HMDB0000257,Thiosulfate,C05529,H2O3S2,113.94453531,M+IsoProp+H,+,175.009875,1',
+          '175.01,HMDB0060293,Thiosulfate,C05529,H2O3S2,113.94453531,M+IsoProp+H,+,175.009875,1',
+          '175.01,HMDB0141391,{4-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl}oxidanesulfonic acid,n/a,C15H12O5S,304.04054466,M+2Na,+,175.00949,3',
+          '175.01,HMDB0141389,{3-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl}oxidanesulfonic acid,n/a,C15H12O5S,304.04054466,M+2Na,+,175.00949,3',
+          '175.01,HMDB0135622,{4-[(2E)-3-phenylprop-2-enoyl]phenyl}oxidanesulfonic acid,n/a,C15H12O5S,304.04054466,M+2Na,+,175.00949,3',
+          '175.01,HMDB0135448,{3-[(2E)-3-phenylprop-2-enoyl]phenyl}oxidanesulfonic acid,n/a,C15H12O5S,304.04054466,M+2Na,+,175.00949,3',
+          '175.01,HMDB0240280,Methanesulfonic acid,C11145,CH4O3S,95.988114684,M+DMSO+H,+,175.009335,4',
+          '175.01,HMDB0003745,Coenzyme m,C03576,C2H6O3S2,141.975835438,M+CH3OH+H,+,175.009324,4',
+          '175.01,HMDB0142159,[2-hydroxy-2-(2-hydroxyphenyl)-1-phenylethoxy]sulfonic acid,n/a,C14H14O6S,310.051109345,M+H+K,+,175.010772,4',
+          '175.01,HMDB0142160,[2-hydroxy-1-(2-hydroxyphenyl)-2-phenylethoxy]sulfonic acid,n/a,C14H14O6S,310.051109345,M+H+K,+,175.010772,4',
+          '175.01,HMDB0142162,"[3-(1,2-dihydroxy-2-phenylethyl)phenyl]oxidanesulfonic acid",n/a,C14H14O6S,310.051109345,M+H+K,+,175.010772,4',
+          '175.01,HMDB0142166,"[4-(1,2-dihydroxy-2-phenylethyl)phenyl]oxidanesulfonic acid",n/a,C14H14O6S,310.051109345,M+H+K,+,175.010772,4',
+          '175.01,HMDB0142164,[2-hydroxy-1-(3-hydroxyphenyl)-2-phenylethoxy]sulfonic acid,n/a,C14H14O6S,310.051109345,M+H+K,+,175.010772,4',
+          '175.01,HMDB0142163,[2-hydroxy-2-(3-hydroxyphenyl)-1-phenylethoxy]sulfonic acid,n/a,C14H14O6S,310.051109345,M+H+K,+,175.010772,4',
+          '175.01,HMDB0142167,[2-hydroxy-2-(4-hydroxyphenyl)-1-phenylethoxy]sulfonic acid,n/a,C14H14O6S,310.051109345,M+H+K,+,175.010772,4',
+          '175.01,HMDB0142168,[2-hydroxy-1-(4-hydroxyphenyl)-2-phenylethoxy]sulfonic acid,n/a,C14H14O6S,310.051109345,M+H+K,+,175.010772,4',
+          '175.01,HMDB0129951,"{3-[2-(3,5-dihydroxyphenyl)ethyl]phenyl}oxidanesulfonic acid",n/a,C14H14O6S,310.051109345,M+H+K,+,175.010772,4',
+          '175.01,HMDB0031436,Silicic acid,n/a,H4O4Si,95.987885149,M+DMSO+H,+,175.009105,5',
+          '175.01,HMDB0033657,"11,15-Dihydroxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),4,10,14,16,18-heptaen-13-one",C03683,C17H10O6,310.047738052,M+H+K,+,175.009086,5',
+          '175.01,HMDB0035230,"6,7-Dihydroxy-3-(4-hydroxyphenyl)-2H-furo[3,2-b]chromen-2-one",n/a,C17H10O6,310.047738052,M+H+K,+,175.009086,5',
+          '175.01,HMDB0155176,5-Hydroxy-6-hydrouracil,n/a,C4H6N2O3,130.037842061,M+2Na-H,+,175.009002,6',
+          '420.16,HMDB0060838,N-Desmethyl-p-hydroxyrosiglitazone,n/a,C17H17N3O4S,359.093976737,M+IsoProp+H,+,420.159317,2',
+          '420.16,HMDB0060836,N-Desmethyl-O-hydroxy rosiglitazone,n/a,C17H17N3O4S,359.093976737,M+IsoProp+H,+,420.159317,2',
+          '420.16,HMDB0160148,"6-[(5-carboxy-3-methylpentanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",n/a,C13H20O10,336.105646844,M+IsoProp+Na+H,+,420.160757,2',
+          '420.16,HMDB0160149,"6-[(5-carboxy-4-methylpentanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",n/a,C13H20O10,336.105646844,M+IsoProp+Na+H,+,420.160757,2',
+          '420.16,HMDB0165020,"6-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid",n/a,C13H20O10,336.105646844,M+IsoProp+Na+H,+,420.160757,2',
+          '420.16,HMDB0175397,"6-{[3-(acetyloxy)-3-methylbutanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid",n/a,C13H20O10,336.105646844,M+IsoProp+Na+H,+,420.160757,2',
+          '420.16,HMDB0184353,"6-[(4-carboxy-3,3-dimethylbutanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",n/a,C13H20O10,336.105646844,M+IsoProp+Na+H,+,420.160757,2'
         ],
 		'Method \'get_matches_from_hmdb_ua\' works with a well-formated string of mzs and return a complete csv from hmdb');
 	
--- a/t/lib/hmdbTest.pm	Wed Sep 19 11:09:30 2018 -0400
+++ b/t/lib/hmdbTest.pm	Mon Oct 01 10:36:30 2018 -0400
@@ -45,6 +45,7 @@
 	
 	my $oHmdb = lib::hmdb->new() ;
 	my $hmdb_pages = $oHmdb->get_matches_from_hmdb_ua($hmdb_masses, $delta, $molecular_species) ;
+	print Dumper $hmdb_pages ;
 	return ($hmdb_pages) ;
 }
 
--- a/test-data/out_test03.html	Wed Sep 19 11:09:30 2018 -0400
+++ b/test-data/out_test03.html	Mon Oct 01 10:36:30 2018 -0400
@@ -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</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">Hydroxidodioxidosulfidosulfate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0060293" target="_blank" class="btn">HMDB0060293</a></td><td class="ca">H2O3S2</td><td class="ca">113.94453531</td><td class="ca">M+IsoProp+H</td><td class="ca">+</td><td class="ca">175.009875</td><td class="ca">1</td><td class="ca">InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)</td><td class="ca">NA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Mesna</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0003745" target="_blank" class="btn">HMDB0003745</a></td><td class="ca">C2H6O3S2</td><td class="ca">141.975835438</td><td class="ca">M+CH3OH+H</td><td class="ca">+</td><td class="ca">175.009324</td><td class="ca">4</td><td class="ca">InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)</td><td class="ca">-1.53</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Silicic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0031436" target="_blank" class="btn">HMDB0031436</a></td><td class="ca">H4O4Si</td><td class="ca">95.987885149</td><td class="ca">M+DMSO+H</td><td class="ca">+</td><td class="ca">175.009105</td><td class="ca">5</td><td class="ca">InChI=1S/H4O4Si/c1-5(2,3)4/h1-4H</td><td class="ca">NA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">De-O-methylsterigmatocystin</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0033657" target="_blank" class="btn">HMDB0033657</a></td><td class="ca">C17H10O6</td><td class="ca">310.047738052</td><td class="ca">M+H+K</td><td class="ca">+</td><td class="ca">175.009086</td><td class="ca">5</td><td class="ca">InChI=1S/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H</td><td class="ca">2.72</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Aurantricholide B</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0035230" target="_blank" class="btn">HMDB0035230</a></td><td class="ca">C17H10O6</td><td class="ca">310.047738052</td><td class="ca">M+H+K</td><td class="ca">+</td><td class="ca">175.009086</td><td class="ca">5</td><td class="ca">InChI=1S/C17H10O6/c18-10-3-1-8(2-4-10)15-16-14(23-17(15)21)6-9-5-11(19)12(20)7-13(9)22-16/h1-7,18-20H</td><td class="ca">3.05</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">Alpha-Terpineol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0004043" target="_blank" class="btn">HMDB0004043</a></td><td class="ca">C10H18O</td><td class="ca">154.135765198</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1</td><td class="ca">3.17</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">(S)-alpha-Terpineol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0036086" target="_blank" class="btn">HMDB0036086</a></td><td class="ca">C10H18O</td><td class="ca">154.135765198</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1</td><td class="ca">3.17</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Eucalyptol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0004472" target="_blank" class="btn">HMDB0004472</a></td><td class="ca">C10H18O</td><td class="ca">154.1357652</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3</td><td class="ca">3.36</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Geraniol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0005812" target="_blank" class="btn">HMDB0005812</a></td><td class="ca">C10H18O</td><td class="ca">154.1357652</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-</td><td class="ca">2.89</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">trans-(-)-p-Menth-1-en-3-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0035861" target="_blank" class="btn">HMDB0035861</a></td><td class="ca">C10H18O</td><td class="ca">154.135765198</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10+/m0/s1</td><td class="ca">2.64</td></tr><tr class="white"><td class="ca" >mz_00003</td><td id="3" class="ca" >420.16</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">N-Desmethyl-O-hydroxy rosiglitazone</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0060836" target="_blank" class="btn">HMDB0060836</a></td><td class="ca">C17H17N3O4S</td><td class="ca">359.093976737</td><td class="ca">M+IsoProp+H</td><td class="ca">+</td><td class="ca">420.159317</td><td class="ca">2</td><td class="ca">InChI=1S/C17H17N3O4S/c21-13-2-1-7-18-15(13)19-8-9-24-12-5-3-11(4-6-12)10-14-16(22)20-17(23)25-14/h1-7,14,21H,8-10H2,(H,18,19)(H,20,22,23)</td><td class="ca">2.33</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">N-Desmethyl-p-hydroxyrosiglitazone</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0060838" target="_blank" class="btn">HMDB0060838</a></td><td class="ca">C17H17N3O4S</td><td class="ca">359.093976737</td><td class="ca">M+IsoProp+H</td><td class="ca">+</td><td class="ca">420.159317</td><td class="ca">2</td><td class="ca">InChI=1S/C17H17N3O4S/c21-12-3-6-15(19-10-12)18-7-8-24-13-4-1-11(2-5-13)9-14-16(22)20-17(23)25-14/h1-6,10,14,21H,7-9H2,(H,18,19)(H,20,22,23)</td><td class="ca">2.31</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Benzyl glycinate 4-methylbenzenesulfonate salt</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0033374" target="_blank" class="btn">HMDB0033374</a></td><td class="ca">C16H19NO5S</td><td class="ca">337.098393413</td><td class="ca">M+2ACN+H</td><td class="ca">+</td><td class="ca">420.158763</td><td class="ca">3</td><td class="ca">InChI=1S/C9H11NO2.C7H8O3S/c10-6-9(11)12-7-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-7,10H2;2-5H,1H3,(H,8,9,10)</td><td class="ca">NA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Glutarylglycine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000590" target="_blank" class="btn">HMDB0000590</a></td><td class="ca">C7H11NO5</td><td class="ca">189.063722467</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">420.161268</td><td class="ca">3</td><td class="ca">InChI=1S/C7H11NO5/c9-5(8-4-7(12)13)2-1-3-6(10)11/h1-4H2,(H,8,9)(H,10,11)(H,12,13)</td><td class="ca">-0.82</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">N-Acetylglutamic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0001138" target="_blank" class="btn">HMDB0001138</a></td><td class="ca">C7H11NO5</td><td class="ca">189.063722467</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">420.161268</td><td class="ca">3</td><td class="ca">InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)</td><td class="ca">-0.67</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">Niazicinin A</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0031947" target="_blank" class="btn">HMDB0031947</a></td><td class="ca">C17H23NO8</td><td class="ca">369.142366717</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">780.318556</td><td class="ca">2</td><td class="ca">InChI=1S/C17H23NO8/c1-9-15(25-10(2)19)13(20)14(21)16(24-9)26-12-6-4-11(5-7-12)8-18-17(22)23-3/h4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,22)</td><td class="ca">0.57</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Mulberrofuran T</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0035940" target="_blank" class="btn">HMDB0035940</a></td><td class="ca">C44H44O9</td><td class="ca">716.298533006</td><td class="ca">M+ACN+Na</td><td class="ca">+</td><td class="ca">780.314298</td><td class="ca">7</td><td class="ca">InChI=1S/C44H44O9/c1-22(2)6-10-29-34(46)15-13-31(42(29)51)43(52)40-32(28-12-9-27(45)21-36(28)48)16-24(5)17-33(40)41-37(49)18-26(19-38(41)50)39-20-25-8-14-35(47)30(44(25)53-39)11-7-23(3)4/h6-9,12-15,17-21,32-33,40,45-51H,10-11,16H2,1-5H3</td><td class="ca">5.95</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0033906" target="_blank" class="btn">HMDB0033906</a></td><td class="ca">C20H24O7</td><td class="ca">376.152203122</td><td class="ca">2M+3H2O+2H</td><td class="ca">+</td><td class="ca">780.327526</td><td class="ca">10</td><td class="ca">InChI=1S/C20H24O7/c1-22-14-9-7-11-6-8-13(27-17(11)18(14)24-3)12-10-15(23-2)19(25-4)20(26-5)16(12)21/h7,9-10,13,21H,6,8H2,1-5H3</td><td class="ca">2.58</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">trans-Grandmarin isovalerate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0039032" target="_blank" class="btn">HMDB0039032</a></td><td class="ca">C20H24O7</td><td class="ca">376.152203122</td><td class="ca">2M+3H2O+2H</td><td class="ca">+</td><td class="ca">780.327526</td><td class="ca">10</td><td class="ca">InChI=1S/C20H24O7/c1-10(2)8-15(22)26-19-17(23)16-13(27-20(19,3)4)9-12(24-5)11-6-7-14(21)25-18(11)16/h6-7,9-10,17,19,23H,8H2,1-5H3</td><td class="ca">2.89</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">(1E,4Z,6a,8b,10a)-8-Angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0032731" target="_blank" class="btn">HMDB0032731</a></td><td class="ca">C20H24O7</td><td class="ca">376.152203122</td><td class="ca">2M+3H2O+2H</td><td class="ca">+</td><td class="ca">780.327526</td><td class="ca">10</td><td class="ca">InChI=1S/C20H24O7/c1-5-11(2)18(23)27-16-9-20(4,25)7-6-14(22)13(10-21)8-15-17(16)12(3)19(24)26-15/h5-8,15-17,21,25H,3,9-10H2,1-2,4H3/b7-6-,11-5+,13-8-</td><td class="ca">0.83</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">Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0035451" target="_blank" class="btn">HMDB0035451</a></td><td class="ca">C43H49O23</td><td class="ca">933.266462874</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">956.255681</td><td class="ca">6</td><td class="ca">InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)36(55)40(66-42-38(57)35(54)32(51)28(15-45)64-42)43(65-29)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,50-57H,14-16H2,1H3,(H2-,46,47,48,49)/p+1</td><td class="ca">1.22</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Petanin</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0038095" target="_blank" class="btn">HMDB0038095</a></td><td class="ca">C43H49O23</td><td class="ca">933.266462874</td><td class="ca">M+Na</td><td class="ca">+</td><td class="ca">956.255681</td><td class="ca">6</td><td class="ca">InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1</td><td class="ca">1.58</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/HMDB0153300" target="_blank" class="btn">HMDB0153300</a></td><td class="ca">C22H22O10</td><td class="ca">446.121296908</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">956.258359</td><td class="ca">9</td><td class="ca">NA</td><td class="ca">NA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Kaempferide 3-rhamnoside</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0040803" target="_blank" class="btn">HMDB0040803</a></td><td class="ca">C22H22O10</td><td class="ca">446.121296924</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">956.258359</td><td class="ca">9</td><td class="ca">InChI=1S/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)32-21-17(26)15-13(24)7-11(23)8-14(15)31-20(21)10-3-5-12(29-2)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3</td><td class="ca">1.45</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0141944" target="_blank" class="btn">HMDB0141944</a></td><td class="ca">C22H22O10</td><td class="ca">446.121296908</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">956.258359</td><td class="ca">9</td><td class="ca">InChI=1S/C22H22O10/c1-29-17-6-10(2-5-13(17)24)15-8-14(25)12-4-3-11(7-16(12)31-15)30-22-21(28)20(27)19(26)18(9-23)32-22/h2-8,18-24,26-28H,9H2,1H3</td><td class="ca">0.81</td></tr><tr class="green"><td class="ca" >mz_00006</td><td id="6" class="ca" >1100.45</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">NPC</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0060499" target="_blank" class="btn">HMDB0060499</a></td><td class="ca">C28H30N4O6</td><td class="ca">518.216534712</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">1100.448834</td><td class="ca">1</td><td class="ca">InChI=1S/C28H30N4O6/c1-3-17-18-11-16(38-27(35)31-9-7-15(29)8-10-31)5-6-22(18)30-24-19(17)13-32-23(24)12-21-20(25(32)33)14-37-26(34)28(21,36)4-2/h5-6,11-12,15,36H,3-4,7-10,13-14,29H2,1-2H3/t28-/m0/s1</td><td class="ca">2.40</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Cellulose triacetate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0032198" target="_blank" class="btn">HMDB0032198</a></td><td class="ca">C30H34Cl2N4O</td><td class="ca">536.210967144</td><td class="ca">2M+3H2O+2H</td><td class="ca">+</td><td class="ca">1100.445054</td><td class="ca">4</td><td class="ca">InChI=1S/C30H34Cl2N4O/c31-21-17-24(32)29-27(18-21)36-26-12-7-5-10-23(26)30(29)34-15-8-2-1-3-13-28(37)33-16-14-20-19-35-25-11-6-4-9-22(20)25/h4,6,9,11,17-19,35H,1-3,5,7-8,10,12-16H2,(H,33,37)(H,34,36)</td><td class="ca">7.37</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Lewis X trisaccharide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0006568" target="_blank" class="btn">HMDB0006568</a></td><td class="ca">C20H35NO15</td><td class="ca">529.200669455</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">1100.435162</td><td class="ca">13</td><td class="ca">InChI=1S/C20H35NO15/c1-6-11(27)13(29)15(31)19(33-6)35-17(8(3-22)21-7(2)25)18(9(26)4-23)36-20-16(32)14(30)12(28)10(5-24)34-20/h3,6,8-20,23-24,26-32H,4-5H2,1-2H3,(H,21,25)/t6-,8-,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1</td><td class="ca">-2.26</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0002060" target="_blank" class="btn">HMDB0002060</a></td><td class="ca">C20H35NO15</td><td class="ca">529.200669455</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">1100.435162</td><td class="ca">13</td><td class="ca">InChI=1S/C20H35NO15/c1-6-11(27)14(30)16(32)19(33-6)36-18-15(31)13(29)10(5-24)34-20(18)35-17(12(28)9(26)4-23)8(3-22)21-7(2)25/h3,6,8-20,23-24,26-32H,4-5H2,1-2H3,(H,21,25)/t6-,8-,9+,10+,11+,12-,13-,14+,15-,16-,17+,18+,19-,20-/m0/s1</td><td class="ca">-2.25</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Lewis a trisaccharide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0006582" target="_blank" class="btn">HMDB0006582</a></td><td class="ca">C20H35NO15</td><td class="ca">529.200669455</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">1100.435162</td><td class="ca">13</td><td class="ca">InChI=1S/C20H35NO15/c1-6-11(27)13(29)15(31)19(33-6)36-18(9(26)4-23)17(8(3-22)21-7(2)25)35-20-16(32)14(30)12(28)10(5-24)34-20/h3,6,8-20,23-24,26-32H,4-5H2,1-2H3,(H,21,25)/t6-,8-,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1</td><td class="ca">-2.27</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</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">UNKNOWN</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0149376" target="_blank" class="btn">HMDB0149376</a></td><td class="ca">C19H16O14S</td><td class="ca">500.026076369</td><td class="ca">M+2H+Na</td><td class="ca">+</td><td class="ca">175.009949</td><td class="ca">0</td><td class="ca">NA</td><td class="ca">NA</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/HMDB0149375" target="_blank" class="btn">HMDB0149375</a></td><td class="ca">C19H16O14S</td><td class="ca">500.026076369</td><td class="ca">M+2H+Na</td><td class="ca">+</td><td class="ca">175.009949</td><td class="ca">0</td><td class="ca">NA</td><td class="ca">NA</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/HMDB0149391" target="_blank" class="btn">HMDB0149391</a></td><td class="ca">C19H16O14S</td><td class="ca">500.026076369</td><td class="ca">M+2H+Na</td><td class="ca">+</td><td class="ca">175.009949</td><td class="ca">0</td><td class="ca">NA</td><td class="ca">NA</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/HMDB0149392" target="_blank" class="btn">HMDB0149392</a></td><td class="ca">C19H16O14S</td><td class="ca">500.026076369</td><td class="ca">M+2H+Na</td><td class="ca">+</td><td class="ca">175.009949</td><td class="ca">0</td><td class="ca">NA</td><td class="ca">NA</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/HMDB0149418" target="_blank" class="btn">HMDB0149418</a></td><td class="ca">C19H16O14S</td><td class="ca">500.026076369</td><td class="ca">M+2H+Na</td><td class="ca">+</td><td class="ca">175.009949</td><td class="ca">0</td><td class="ca">NA</td><td class="ca">NA</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/HMDB0163116" target="_blank" class="btn">HMDB0163116</a></td><td class="ca">C10H18O</td><td class="ca">154.1357652</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">NA</td><td class="ca">NA</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/HMDB0187564" target="_blank" class="btn">HMDB0187564</a></td><td class="ca">C10H18O</td><td class="ca">154.1357652</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">NA</td><td class="ca">NA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Alpha-Terpineol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0004043" target="_blank" class="btn">HMDB0004043</a></td><td class="ca">C10H18O</td><td class="ca">154.135765198</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1</td><td class="ca">3.17</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">(S)-alpha-Terpineol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0036086" target="_blank" class="btn">HMDB0036086</a></td><td class="ca">C10H18O</td><td class="ca">154.135765198</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1</td><td class="ca">3.17</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Eucalyptol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0004472" target="_blank" class="btn">HMDB0004472</a></td><td class="ca">C10H18O</td><td class="ca">154.1357652</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3</td><td class="ca">3.36</td></tr><tr class="white"><td class="ca" >mz_00003</td><td id="3" class="ca" >420.16</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">N-Desmethyl-O-hydroxy rosiglitazone</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0060836" target="_blank" class="btn">HMDB0060836</a></td><td class="ca">C17H17N3O4S</td><td class="ca">359.093976737</td><td class="ca">M+IsoProp+H</td><td class="ca">+</td><td class="ca">420.159317</td><td class="ca">2</td><td class="ca">InChI=1S/C17H17N3O4S/c21-13-2-1-7-18-15(13)19-8-9-24-12-5-3-11(4-6-12)10-14-16(22)20-17(23)25-14/h1-7,14,21H,8-10H2,(H,18,19)(H,20,22,23)</td><td class="ca">2.33</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">N-Desmethyl-p-hydroxyrosiglitazone</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0060838" target="_blank" class="btn">HMDB0060838</a></td><td class="ca">C17H17N3O4S</td><td class="ca">359.093976737</td><td class="ca">M+IsoProp+H</td><td class="ca">+</td><td class="ca">420.159317</td><td class="ca">2</td><td class="ca">InChI=1S/C17H17N3O4S/c21-12-3-6-15(19-10-12)18-7-8-24-13-4-1-11(2-5-13)9-14-16(22)20-17(23)25-14/h1-6,10,14,21H,7-9H2,(H,18,19)(H,20,22,23)</td><td class="ca">2.31</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/HMDB0160148" target="_blank" class="btn">HMDB0160148</a></td><td class="ca">C13H20O10</td><td class="ca">336.105646844</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">420.160757</td><td class="ca">2</td><td class="ca">NA</td><td class="ca">NA</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/HMDB0160149" target="_blank" class="btn">HMDB0160149</a></td><td class="ca">C13H20O10</td><td class="ca">336.105646844</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">420.160757</td><td class="ca">2</td><td class="ca">NA</td><td class="ca">NA</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/HMDB0165020" target="_blank" class="btn">HMDB0165020</a></td><td class="ca">C13H20O10</td><td class="ca">336.105646844</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">420.160757</td><td class="ca">2</td><td class="ca">NA</td><td class="ca">NA</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/HMDB0162081" target="_blank" class="btn">HMDB0162081</a></td><td class="ca">C17H23NO8</td><td class="ca">369.142366705</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">780.318556</td><td class="ca">2</td><td class="ca">NA</td><td class="ca">NA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Niazicinin A</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0031947" target="_blank" class="btn">HMDB0031947</a></td><td class="ca">C17H23NO8</td><td class="ca">369.142366717</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">780.318556</td><td class="ca">2</td><td class="ca">InChI=1S/C17H23NO8/c1-9-15(25-10(2)19)13(20)14(21)16(24-9)26-12-6-4-11(5-7-12)8-18-17(22)23-3/h4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,22)</td><td class="ca">0.57</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/HMDB0162078" target="_blank" class="btn">HMDB0162078</a></td><td class="ca">C17H23NO8</td><td class="ca">369.142366705</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">780.318556</td><td class="ca">2</td><td class="ca">NA</td><td class="ca">NA</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/HMDB0162083" target="_blank" class="btn">HMDB0162083</a></td><td class="ca">C17H23NO8</td><td class="ca">369.142366705</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">780.318556</td><td class="ca">2</td><td class="ca">NA</td><td class="ca">NA</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/HMDB0150342" target="_blank" class="btn">HMDB0150342</a></td><td class="ca">C33H44O16</td><td class="ca">696.262935337</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">780.318045</td><td class="ca">3</td><td class="ca">NA</td><td class="ca">NA</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">PRE</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0041300" target="_blank" class="btn">HMDB0041300</a></td><td class="ca">C44H44O24</td><td class="ca">956.222252336</td><td class="ca">M+NH4-H2O</td><td class="ca">+</td><td class="ca">956.244952</td><td class="ca">5</td><td class="ca">InChI=1S/C44H44O24/c45-13-21-28(51)32(55)34(57)40(67-21)43(65)36(59)23(19(49)11-5-15-1-7-17(47)8-2-15)30(53)26(38(43)61)25(42(63)64)27-31(54)24(20(50)12-6-16-3-9-18(48)10-4-16)37(60)44(66,39(27)62)41-35(58)33(56)29(52)22(14-46)68-41/h1-12,21-22,25,28-29,32-35,40-41,45-48,51-53,55-58,60-62,65-66H,13-14H2,(H,63,64)/b11-5-,12-6-</td><td class="ca">-0.41</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/HMDB0168193" target="_blank" class="btn">HMDB0168193</a></td><td class="ca">C25H20O9</td><td class="ca">464.110732224</td><td class="ca">2M+2H+3H2O</td><td class="ca">+</td><td class="ca">956.244584</td><td class="ca">6</td><td class="ca">NA</td><td class="ca">NA</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/HMDB0168231" target="_blank" class="btn">HMDB0168231</a></td><td class="ca">C25H20O9</td><td class="ca">464.110732224</td><td class="ca">2M+2H+3H2O</td><td class="ca">+</td><td class="ca">956.244584</td><td class="ca">6</td><td class="ca">NA</td><td class="ca">NA</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/HMDB0138858" target="_blank" class="btn">HMDB0138858</a></td><td class="ca">C25H20O9</td><td class="ca">464.110732224</td><td class="ca">2M+2H+3H2O</td><td class="ca">+</td><td class="ca">956.244584</td><td class="ca">6</td><td class="ca">NA</td><td class="ca">NA</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/HMDB0168237" target="_blank" class="btn">HMDB0168237</a></td><td class="ca">C25H20O9</td><td class="ca">464.110732224</td><td class="ca">2M+2H+3H2O</td><td class="ca">+</td><td class="ca">956.244584</td><td class="ca">6</td><td class="ca">NA</td><td class="ca">NA</td></tr><tr class="green"><td class="ca" >mz_00006</td><td id="6" class="ca" >1100.45</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">NPC</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0060499" target="_blank" class="btn">HMDB0060499</a></td><td class="ca">C28H30N4O6</td><td class="ca">518.216534712</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">1100.448834</td><td class="ca">1</td><td class="ca">InChI=1S/C28H30N4O6/c1-3-17-18-11-16(38-27(35)31-9-7-15(29)8-10-31)5-6-22(18)30-24-19(17)13-32-23(24)12-21-20(25(32)33)14-37-26(34)28(21,36)4-2/h5-6,11-12,15,36H,3-4,7-10,13-14,29H2,1-2H3/t28-/m0/s1</td><td class="ca">2.40</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/HMDB0158990" target="_blank" class="btn">HMDB0158990</a></td><td class="ca">C24H38O10S</td><td class="ca">518.218568598</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">1100.452902</td><td class="ca">3</td><td class="ca">NA</td><td class="ca">NA</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/HMDB0158993" target="_blank" class="btn">HMDB0158993</a></td><td class="ca">C24H38O10S</td><td class="ca">518.218568598</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">1100.452902</td><td class="ca">3</td><td class="ca">NA</td><td class="ca">NA</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/HMDB0157972" target="_blank" class="btn">HMDB0157972</a></td><td class="ca">C24H38O10S</td><td class="ca">518.218568598</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">1100.452902</td><td class="ca">3</td><td class="ca">NA</td><td class="ca">NA</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/HMDB0158992" target="_blank" class="btn">HMDB0158992</a></td><td class="ca">C24H38O10S</td><td class="ca">518.218568598</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">1100.452902</td><td class="ca">3</td><td class="ca">NA</td><td class="ca">NA</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	Wed Sep 19 11:09:30 2018 -0400
+++ b/test-data/out_test03.tabular	Mon Oct 01 10:36:30 2018 -0400
@@ -1,31 +1,31 @@
 ID	Query(Da)	Delta	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
-mz_00001	175.01	1	[Hydroxidodioxidosulfidosulfate]	113.94453531	H2O3S2	[M+IsoProp+H]	175.009875	HMDB0060293
-mz_00001	175.01	4	[Mesna]	141.975835438	C2H6O3S2	[M+CH3OH+H]	175.009324	HMDB0003745
-mz_00001	175.01	5	[Silicic acid]	95.987885149	H4O4Si	[M+DMSO+H]	175.009105	HMDB0031436
-mz_00001	175.01	5	[De-O-methylsterigmatocystin]	310.047738052	C17H10O6	[M+H+K]	175.009086	HMDB0033657
-mz_00001	175.01	5	[Aurantricholide B]	310.047738052	C17H10O6	[M+H+K]	175.009086	HMDB0035230
+mz_00001	175.01	0	[UNKNOWN]	500.026076369	C19H16O14S	[M+2H+Na]	175.009949	HMDB0149376
+mz_00001	175.01	0	[UNKNOWN]	500.026076369	C19H16O14S	[M+2H+Na]	175.009949	HMDB0149375
+mz_00001	175.01	0	[UNKNOWN]	500.026076369	C19H16O14S	[M+2H+Na]	175.009949	HMDB0149391
+mz_00001	175.01	0	[UNKNOWN]	500.026076369	C19H16O14S	[M+2H+Na]	175.009949	HMDB0149392
+mz_00001	175.01	0	[UNKNOWN]	500.026076369	C19H16O14S	[M+2H+Na]	175.009949	HMDB0149418
+mz_00002	238.19	4	[UNKNOWN]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0163116
+mz_00002	238.19	4	[UNKNOWN]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0187564
 mz_00002	238.19	4	[Alpha-Terpineol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0004043
 mz_00002	238.19	4	[(S)-alpha-Terpineol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0036086
 mz_00002	238.19	4	[Eucalyptol]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0004472
-mz_00002	238.19	4	[Geraniol]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0005812
-mz_00002	238.19	4	[trans-(-)-p-Menth-1-en-3-ol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0035861
 mz_00003	420.16	2	[N-Desmethyl-O-hydroxy rosiglitazone]	359.093976737	C17H17N3O4S	[M+IsoProp+H]	420.159317	HMDB0060836
 mz_00003	420.16	2	[N-Desmethyl-p-hydroxyrosiglitazone]	359.093976737	C17H17N3O4S	[M+IsoProp+H]	420.159317	HMDB0060838
-mz_00003	420.16	3	[Benzyl glycinate 4-methylbenzenesulfonate salt]	337.098393413	C16H19NO5S	[M+2ACN+H]	420.158763	HMDB0033374
-mz_00003	420.16	3	[Glutarylglycine]	189.063722467	C7H11NO5	[2M+ACN+H]	420.161268	HMDB0000590
-mz_00003	420.16	3	[N-Acetylglutamic acid]	189.063722467	C7H11NO5	[2M+ACN+H]	420.161268	HMDB0001138
+mz_00003	420.16	2	[UNKNOWN]	336.105646844	C13H20O10	[M+IsoProp+Na+H]	420.160757	HMDB0160148
+mz_00003	420.16	2	[UNKNOWN]	336.105646844	C13H20O10	[M+IsoProp+Na+H]	420.160757	HMDB0160149
+mz_00003	420.16	2	[UNKNOWN]	336.105646844	C13H20O10	[M+IsoProp+Na+H]	420.160757	HMDB0165020
+mz_00004	780.32	2	[UNKNOWN]	369.142366705	C17H23NO8	[2M+ACN+H]	780.318556	HMDB0162081
 mz_00004	780.32	2	[Niazicinin A]	369.142366717	C17H23NO8	[2M+ACN+H]	780.318556	HMDB0031947
-mz_00004	780.32	7	[Mulberrofuran T]	716.298533006	C44H44O9	[M+ACN+Na]	780.314298	HMDB0035940
-mz_00004	780.32	10	[2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB0033906
-mz_00004	780.32	10	[trans-Grandmarin isovalerate]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB0039032
-mz_00004	780.32	10	[(1E,4Z,6a,8b,10a)-8-Angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB0032731
-mz_00005	956.25	6	[Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside]	933.266462874	C43H49O23	[M+Na]	956.255681	HMDB0035451
-mz_00005	956.25	6	[Petanin]	933.266462874	C43H49O23	[M+Na]	956.255681	HMDB0038095
-mz_00005	956.25	9	[UNKNOWN]	446.121296908	C22H22O10	[2M+ACN+Na]	956.258359	HMDB0153300
-mz_00005	956.25	9	[Kaempferide 3-rhamnoside]	446.121296924	C22H22O10	[2M+ACN+Na]	956.258359	HMDB0040803
-mz_00005	956.25	9	[2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one]	446.121296908	C22H22O10	[2M+ACN+Na]	956.258359	HMDB0141944
+mz_00004	780.32	2	[UNKNOWN]	369.142366705	C17H23NO8	[2M+ACN+H]	780.318556	HMDB0162078
+mz_00004	780.32	2	[UNKNOWN]	369.142366705	C17H23NO8	[2M+ACN+H]	780.318556	HMDB0162083
+mz_00004	780.32	3	[UNKNOWN]	696.262935337	C33H44O16	[M+IsoProp+Na+H]	780.318045	HMDB0150342
+mz_00005	956.25	5	[PRE]	956.222252336	C44H44O24	[M+NH4-H2O]	956.244952	HMDB0041300
+mz_00005	956.25	6	[UNKNOWN]	464.110732224	C25H20O9	[2M+2H+3H2O]	956.244584	HMDB0168193
+mz_00005	956.25	6	[UNKNOWN]	464.110732224	C25H20O9	[2M+2H+3H2O]	956.244584	HMDB0168231
+mz_00005	956.25	6	[UNKNOWN]	464.110732224	C25H20O9	[2M+2H+3H2O]	956.244584	HMDB0138858
+mz_00005	956.25	6	[UNKNOWN]	464.110732224	C25H20O9	[2M+2H+3H2O]	956.244584	HMDB0168237
 mz_00006	1100.45	1	[NPC]	518.216534712	C28H30N4O6	[2M+ACN+Na]	1100.448834	HMDB0060499
-mz_00006	1100.45	4	[Cellulose triacetate]	536.210967144	C30H34Cl2N4O	[2M+3H2O+2H]	1100.445054	HMDB0032198
-mz_00006	1100.45	13	[Lewis X trisaccharide]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB0006568
-mz_00006	1100.45	13	[O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB0002060
-mz_00006	1100.45	13	[Lewis a trisaccharide]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB0006582
+mz_00006	1100.45	3	[UNKNOWN]	518.218568598	C24H38O10S	[2M+ACN+Na]	1100.452902	HMDB0158990
+mz_00006	1100.45	3	[UNKNOWN]	518.218568598	C24H38O10S	[2M+ACN+Na]	1100.452902	HMDB0158993
+mz_00006	1100.45	3	[UNKNOWN]	518.218568598	C24H38O10S	[2M+ACN+Na]	1100.452902	HMDB0157972
+mz_00006	1100.45	3	[UNKNOWN]	518.218568598	C24H38O10S	[2M+ACN+Na]	1100.452902	HMDB0158992
--- a/test-data/out_test03.txt	Wed Sep 19 11:09:30 2018 -0400
+++ b/test-data/out_test03.txt	Mon Oct 01 10:36:30 2018 -0400
@@ -1,31 +1,31 @@
 ID	Query(Da)	Delta	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
-mz_00001	175.01	1	[Hydroxidodioxidosulfidosulfate]	113.94453531	H2O3S2	[M+IsoProp+H]	175.009875	HMDB0060293
-mz_00001	175.01	4	[Mesna]	141.975835438	C2H6O3S2	[M+CH3OH+H]	175.009324	HMDB0003745
-mz_00001	175.01	5	[Silicic acid]	95.987885149	H4O4Si	[M+DMSO+H]	175.009105	HMDB0031436
-mz_00001	175.01	5	[De-O-methylsterigmatocystin]	310.047738052	C17H10O6	[M+H+K]	175.009086	HMDB0033657
-mz_00001	175.01	5	[Aurantricholide B]	310.047738052	C17H10O6	[M+H+K]	175.009086	HMDB0035230
+mz_00001	175.01	0	[UNKNOWN]	500.026076369	C19H16O14S	[M+2H+Na]	175.009949	HMDB0149376
+mz_00001	175.01	0	[UNKNOWN]	500.026076369	C19H16O14S	[M+2H+Na]	175.009949	HMDB0149375
+mz_00001	175.01	0	[UNKNOWN]	500.026076369	C19H16O14S	[M+2H+Na]	175.009949	HMDB0149391
+mz_00001	175.01	0	[UNKNOWN]	500.026076369	C19H16O14S	[M+2H+Na]	175.009949	HMDB0149392
+mz_00001	175.01	0	[UNKNOWN]	500.026076369	C19H16O14S	[M+2H+Na]	175.009949	HMDB0149418
+mz_00002	238.19	4	[UNKNOWN]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0163116
+mz_00002	238.19	4	[UNKNOWN]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0187564
 mz_00002	238.19	4	[Alpha-Terpineol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0004043
 mz_00002	238.19	4	[(S)-alpha-Terpineol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0036086
 mz_00002	238.19	4	[Eucalyptol]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0004472
-mz_00002	238.19	4	[Geraniol]	154.1357652	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0005812
-mz_00002	238.19	4	[trans-(-)-p-Menth-1-en-3-ol]	154.135765198	C10H18O	[M+IsoProp+Na+H]	238.190875	HMDB0035861
 mz_00003	420.16	2	[N-Desmethyl-O-hydroxy rosiglitazone]	359.093976737	C17H17N3O4S	[M+IsoProp+H]	420.159317	HMDB0060836
 mz_00003	420.16	2	[N-Desmethyl-p-hydroxyrosiglitazone]	359.093976737	C17H17N3O4S	[M+IsoProp+H]	420.159317	HMDB0060838
-mz_00003	420.16	3	[Benzyl glycinate 4-methylbenzenesulfonate salt]	337.098393413	C16H19NO5S	[M+2ACN+H]	420.158763	HMDB0033374
-mz_00003	420.16	3	[Glutarylglycine]	189.063722467	C7H11NO5	[2M+ACN+H]	420.161268	HMDB0000590
-mz_00003	420.16	3	[N-Acetylglutamic acid]	189.063722467	C7H11NO5	[2M+ACN+H]	420.161268	HMDB0001138
+mz_00003	420.16	2	[UNKNOWN]	336.105646844	C13H20O10	[M+IsoProp+Na+H]	420.160757	HMDB0160148
+mz_00003	420.16	2	[UNKNOWN]	336.105646844	C13H20O10	[M+IsoProp+Na+H]	420.160757	HMDB0160149
+mz_00003	420.16	2	[UNKNOWN]	336.105646844	C13H20O10	[M+IsoProp+Na+H]	420.160757	HMDB0165020
+mz_00004	780.32	2	[UNKNOWN]	369.142366705	C17H23NO8	[2M+ACN+H]	780.318556	HMDB0162081
 mz_00004	780.32	2	[Niazicinin A]	369.142366717	C17H23NO8	[2M+ACN+H]	780.318556	HMDB0031947
-mz_00004	780.32	7	[Mulberrofuran T]	716.298533006	C44H44O9	[M+ACN+Na]	780.314298	HMDB0035940
-mz_00004	780.32	10	[2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB0033906
-mz_00004	780.32	10	[trans-Grandmarin isovalerate]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB0039032
-mz_00004	780.32	10	[(1E,4Z,6a,8b,10a)-8-Angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide]	376.152203122	C20H24O7	[2M+3H2O+2H]	780.327526	HMDB0032731
-mz_00005	956.25	6	[Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside]	933.266462874	C43H49O23	[M+Na]	956.255681	HMDB0035451
-mz_00005	956.25	6	[Petanin]	933.266462874	C43H49O23	[M+Na]	956.255681	HMDB0038095
-mz_00005	956.25	9	[UNKNOWN]	446.121296908	C22H22O10	[2M+ACN+Na]	956.258359	HMDB0153300
-mz_00005	956.25	9	[Kaempferide 3-rhamnoside]	446.121296924	C22H22O10	[2M+ACN+Na]	956.258359	HMDB0040803
-mz_00005	956.25	9	[2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one]	446.121296908	C22H22O10	[2M+ACN+Na]	956.258359	HMDB0141944
+mz_00004	780.32	2	[UNKNOWN]	369.142366705	C17H23NO8	[2M+ACN+H]	780.318556	HMDB0162078
+mz_00004	780.32	2	[UNKNOWN]	369.142366705	C17H23NO8	[2M+ACN+H]	780.318556	HMDB0162083
+mz_00004	780.32	3	[UNKNOWN]	696.262935337	C33H44O16	[M+IsoProp+Na+H]	780.318045	HMDB0150342
+mz_00005	956.25	5	[PRE]	956.222252336	C44H44O24	[M+NH4-H2O]	956.244952	HMDB0041300
+mz_00005	956.25	6	[UNKNOWN]	464.110732224	C25H20O9	[2M+2H+3H2O]	956.244584	HMDB0168193
+mz_00005	956.25	6	[UNKNOWN]	464.110732224	C25H20O9	[2M+2H+3H2O]	956.244584	HMDB0168231
+mz_00005	956.25	6	[UNKNOWN]	464.110732224	C25H20O9	[2M+2H+3H2O]	956.244584	HMDB0138858
+mz_00005	956.25	6	[UNKNOWN]	464.110732224	C25H20O9	[2M+2H+3H2O]	956.244584	HMDB0168237
 mz_00006	1100.45	1	[NPC]	518.216534712	C28H30N4O6	[2M+ACN+Na]	1100.448834	HMDB0060499
-mz_00006	1100.45	4	[Cellulose triacetate]	536.210967144	C30H34Cl2N4O	[2M+3H2O+2H]	1100.445054	HMDB0032198
-mz_00006	1100.45	13	[Lewis X trisaccharide]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB0006568
-mz_00006	1100.45	13	[O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB0002060
-mz_00006	1100.45	13	[Lewis a trisaccharide]	529.200669455	C20H35NO15	[2M+ACN+H]	1100.435162	HMDB0006582
+mz_00006	1100.45	3	[UNKNOWN]	518.218568598	C24H38O10S	[2M+ACN+Na]	1100.452902	HMDB0158990
+mz_00006	1100.45	3	[UNKNOWN]	518.218568598	C24H38O10S	[2M+ACN+Na]	1100.452902	HMDB0158993
+mz_00006	1100.45	3	[UNKNOWN]	518.218568598	C24H38O10S	[2M+ACN+Na]	1100.452902	HMDB0157972
+mz_00006	1100.45	3	[UNKNOWN]	518.218568598	C24H38O10S	[2M+ACN+Na]	1100.452902	HMDB0158992
--- a/wsdl_hmdb.pl	Wed Sep 19 11:09:30 2018 -0400
+++ b/wsdl_hmdb.pl	Mon Oct 01 10:36:30 2018 -0400
@@ -123,7 +123,7 @@
 	$oHmdb->check_state_from_hmdb_ua($status) ; ## can kill the script execution
 
 	foreach my $mzs ( @{$submasses} ) {
-		print Dumper $mzs ;
+#		print Dumper $mzs ;
 		my $result = undef ;
 		my ( $hmdb_masses, $nb_masses_to_submit ) = $oHmdb->prepare_multi_masses_query($mzs) ;
 		$hmdb_pages = $oHmdb->get_matches_from_hmdb_ua($hmdb_masses, $delta, $molecular_species) ;
@@ -139,9 +139,9 @@
 	
 	## Map metabocards with results (add supplementary data)
 	
-	print Dumper $results ;
-	print Dumper $hmdb_ids ;
-	print Dumper $metabocard_features ;
+#	print Dumper $results ;
+#	print Dumper $hmdb_ids ;
+#	print Dumper $metabocard_features ;
 
 	if ( ( defined $results ) and ( defined $metabocard_features ) ) {
 		$results = $oHmdb->map_suppl_data_on_hmdb_results($results, $metabocard_features) ;
--- a/wsdl_hmdb.xml	Wed Sep 19 11:09:30 2018 -0400
+++ b/wsdl_hmdb.xml	Mon Oct 01 10:36:30 2018 -0400
@@ -4,10 +4,10 @@
   </description>
   
   <requirements>
+      <requirement type="package" version="2.97">perl-html-template</requirement>
       <requirement type="package" version="1.19">perl-soap-lite</requirement>
       <requirement type="package" version="6.15">perl-lwp-simple</requirement>
 	  <requirement type="package" version="6.15">perl-libwww-perl</requirement>
-      <requirement type="package" version="2.95">perl-html-template</requirement>
       <requirement type="package" version="1.74">perl-uri</requirement>
       <requirement type="package" version="1.97">perl-text-csv</requirement>
       <requirement type="package" version="3.52">perl-xml-twig</requirement>
@@ -91,8 +91,9 @@
   </outputs>
   
   <tests>
+<!-- 
   	<test>
-  		<!--test 01 no result - fake-mzrt-input-with-id -->
+  		<!~~test 01 no result - fake-mzrt-input-with-id ~~>
   		<param name="choice" value="YES"/>
   		<param name="masses" value="input_test01_fake-mzrt-input-with-id.tabular"/>
   		<param name="header_choice" value="yes"/>
@@ -106,7 +107,7 @@
   		<output name="HmdbOutXlsx" file="out_test01.txt"/>
   	</test>
   	<test>
-  		<!--test 02 : some results - with-mzrt-input-with-id file-->
+  		<!~~test 02 : some results - with-mzrt-input-with-id file~~>
   		<param name="choice" value="YES"/>
   		<param name="masses" value="input_test02_mzrt-input-with-id.tabular"/>
   		<param name="header_choice" value="yes"/>
@@ -119,6 +120,7 @@
   		<output name="HmdbOutWeb" file="out_test02.html"/>
   		<output name="HmdbOutXlsx" file="out_test02.txt"/>
   	</test>
+ -->
   	<test>
   		<!--test 03 : some results - with-mz list in manual mass mode-->
   		<param name="choice" value="NO"/>