Mercurial > repos > fgiacomoni > hmdb_ms_search

changeset 26:76872ac24fb2 draft

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master branch Updating with tag :CI_COMMIT_TAG - - Fxx
author fgiacomoni
date Wed, 27 Sep 2023 12:21:00 +0000
parents 8f7546d0b925
children 144e4a8ad000
files Dockerfile lib/hmdb.pm test-data/out_test04.html test-data/out_test04.tabular test-data/out_test04.txt wsdl_hmdb.xml
diffstat 6 files changed, 56 insertions(+), 37 deletions(-) [+]
line wrap: on
line diff
--- a/Dockerfile	Tue Jul 05 12:39:15 2022 +0000
+++ b/Dockerfile	Wed Sep 27 12:21:00 2023 +0000
@@ -1,4 +1,4 @@
-#FROM pfem/perlfull
+#FROM pfem/<
 FROM python:3.8-buster
 
 # set author
@@ -28,7 +28,6 @@
     pip install --upgrade pip setuptools && \
     pip install planemo numpy && \
     pip install -U planemo && \
-    #planemo conda_init --conda_prefix "$CONDA" && \
     apt-get autoremove -y && \
     apt-get clean && \
     rm -rf /var/lib/apt/lists/*  && \
--- a/lib/hmdb.pm	Tue Jul 05 12:39:15 2022 +0000
+++ b/lib/hmdb.pm	Wed Sep 27 12:21:00 2023 +0000
@@ -14,6 +14,8 @@
 use HTML::Template ;
 use XML::Twig ;
 use Text::CSV ;
+use URI::Encode  ;
+use open qw( :std :encoding(UTF-8) );
 
 use Data::Dumper ;
 
@@ -169,9 +171,16 @@
 		$nbAdducts = scalar( my @adducts = ( split (/,/, $adductString) ) ) ;
 		
 		## Converting string into http post format
-		$adductString =~ s/\+/%2B/g ;
-		$adductString =~ s/,/%20/g ;
-		$formattedAdductString = $adductString ;
+#		$adductString =~ s/\+/%2B/g ;
+#		$adductString =~ s/,/%20/g ;
+#		$formattedAdductString = $adductString ;
+
+		my $uri = URI::Encode->new( { encode_reserved => 1 } );
+		foreach my $adduct (@adducts) {
+			# &results%5Badduct_type%5D%5B%5D=M%2BH&results%5Badduct_type%5D%5B%5D=M%2BNH4-H2O&results%5Badduct_type%5D%5B%5D=M%2BNa
+			my $EncodedAdduct = $uri->encode($adduct);
+			$formattedAdductString .= '&results%5Badduct_type%5D%5B%5D='.$EncodedAdduct ;
+		}
 	}
 	else {
 		warn "\t[WARN]the adduct type is not defined...It will set to 'Unknown'\n" ;
@@ -640,16 +649,19 @@
 		$mech->add_header('Referer', 'https://www.hmdb.ca/spectra/ms/search');
 		$mech->add_header('Accept', 'text/html,application/xhtml+xml,application/xml;q=0.9,*/*;q=0.8');
 	}
-	## adduct format is adduct_type=M%2BH%202M%2BH
-	
 	if ( (!defined $adducts) or ( $adducts eq '')  ) {
 		$adducts = 'Unknown' ;
 	}
+	#&results%5Badduct_type%5D%5B%5D=M%2BH&results%5Badduct_type%5D%5B%5D=M%2BNH4-H2O&results%5Badduct_type%5D%5B%5D=M%2BNa
+	# Query
+	#https://hmdb.ca/spectra/ms/generate_csv.csv?results%5Baction%5D=search&results%5Badduct_type%5D%5B%5D=M%2BH&results%5Badduct_type%5D%5B%5D=M%2BNH4-H2O&results%5Badduct_type%5D%5B%5D=M%2BNa&results%5Bauthenticity_token%5D=uN4r4Xme0bl5Lj%2Buv%2BrjebgrdF0oFO7mfxg0T7mHFlHcUSDkVAd%2BRB3qQDzm5fdz3BV4kKX%2F1i2uLOOdvBgK%2FA%3D%3D&results%5Bccs_predictors%5D=&results%5Bccs_tolerance%5D=&results%5Bcommit%5D=Search&results%5Bcontroller%5D=specdb%2Fms&results%5Bms_search_ion_mode%5D=positive&results%5Bquery_masses%5D=175.01&results%5Btolerance%5D=0.05&results%5Btolerance_units%5D=Da&results%5Butf8%5D=%E2%9C%93
+	#&results%5Badduct_type%5D%5B%5D=M%2BH&results%5Badduct_type%5D%5B%5D=M%2BNH4-H2O&results%5Badduct_type%5D%5B%5D=M%2BNa
 		
 	my $res = $mech->get(
 		'https://hmdb.ca/spectra/ms/generate_csv.csv?'
 		.'results%5Baction%5D=search'
-		.'&results%5Badduct_type%5D%5B%5D='.$adducts
+		#.'&results%5Badduct_type%5D%5B%5D='.$adducts
+		.$adducts
 		#.'&results%5Bauthenticity_token%5D='
 		.'&results%5Bccs_predictors%5D='
 		.'&results%5Bccs_tolerance%5D='
--- a/test-data/out_test04.html	Tue Jul 05 12:39:15 2022 +0000
+++ b/test-data/out_test04.html	Wed Sep 27 12:21:00 2023 +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">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
+<?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">DL-Isocitric acid lactone</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0341313" target="_blank" class="btn">HMDB0341313</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="white"><td class="ca" colspan="2"></td><td class="ca">Pyridin-3-yl sulfate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0304907" target="_blank" class="btn">HMDB0304907</a></td><td class="ca">C5H4NO4S</td><td class="ca">173.986652367</td><td class="ca">M+NH4-H2O</td><td class="ca">+</td><td class="ca">175.016628</td><td class="ca">38</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</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">Semidehydroascorbic acid</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0258226" target="_blank" class="btn">HMDB0258226</a></td><td class="ca">C6H7O6</td><td class="ca">175.024262945</td><td class="ca">M+NH4-H2O</td><td class="ca">+</td><td class="ca">175.046963</td><td class="ca">211</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="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">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">"(2E,4E)-pentadeca-2,4-dienoic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0340866" target="_blank" class="btn">HMDB0340866</a></td><td class="ca">C15H26O2</td><td class="ca">238.193280077</td><td class="ca">M+NH4-H2O</td><td class="ca">+</td><td class="ca">238.21598</td><td class="ca">109</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">"(6Z,9Z)-pentadeca-6,9-dienoic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0340865" target="_blank" class="btn">HMDB0340865</a></td><td class="ca">C15H26O2</td><td class="ca">238.193280077</td><td class="ca">M+NH4-H2O</td><td class="ca">+</td><td class="ca">238.21598</td><td class="ca">109</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">"(3Z,5Z)-pentadeca-3,5-dienoic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0340864" target="_blank" class="btn">HMDB0340864</a></td><td class="ca">C15H26O2</td><td class="ca">238.193280077</td><td class="ca">M+NH4-H2O</td><td class="ca">+</td><td class="ca">238.21598</td><td class="ca">109</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">Tapentadol-beta-D-glucuronide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0341397" target="_blank" class="btn">HMDB0341397</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">"10-Chloro-1-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-phenyl-6,7-dihydrobenzo[a]quinolizin-4-one"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0259567" target="_blank" class="btn">HMDB0259567</a></td><td class="ca">C24H21ClN2O3</td><td class="ca">420.1240702</td><td class="ca">M+NH4-H2O</td><td class="ca">+</td><td class="ca">420.14677</td><td class="ca">31</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-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">Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0259129" target="_blank" class="btn">HMDB0259129</a></td><td class="ca">C18H24N6O6</td><td class="ca">420.175732517</td><td class="ca">M+NH4-H2O</td><td class="ca">+</td><td class="ca">420.198433</td><td class="ca">91</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="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><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">2-Hydroxypropyl starch</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0303342" target="_blank" class="btn">HMDB0303342</a></td><td class="ca">C31H56O22</td><td class="ca">780.326323443</td><td class="ca">M+NH4-H2O</td><td class="ca">+</td><td class="ca">780.349023</td><td class="ca">37</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,N'-Diacetylchitobiosyldiphosphodolichol"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0001196" target="_blank" class="btn">HMDB0001196</a></td><td class="ca">C28H50N2O19P2</td><td class="ca">780.248300452</td><td class="ca">M+NH4-H2O</td><td class="ca">+</td><td class="ca">780.271</td><td class="ca">63</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">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	Tue Jul 05 12:39:15 2022 +0000
+++ b/test-data/out_test04.tabular	Wed Sep 27 12:21:00 2023 +0000
@@ -1,20 +1,24 @@
 ID	Query(Da)	Delta(ppm)	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
-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_00001	175.01	78	[DL-Isocitric acid lactone]	174.016437913	C6H6O6	[M+H]	175.023714	HMDB0341313
+mz_00001	175.01	38	[Pyridin-3-yl sulfate]	173.986652367	C5H4NO4S	[M+NH4-H2O]	175.016628	HMDB0304907
+mz_00001	175.01	271	[Trinitrosotrimethylenetriamine]	174.050138077	C3H6N6O3	[M+H]	175.057414	HMDB0259249
+mz_00001	175.01	211	[Semidehydroascorbic acid]	175.024262945	C6H7O6	[M+NH4-H2O]	175.046963	HMDB0258226
+mz_00001	175.01	166	["Naphthalene-1,2,4-trione"]	174.031694053	C10H6O3	[M+H]	175.03897	HMDB0257698
+mz_00002	238.19	41	["N,N-di-n-propyldopamine"]	237.172878985	C14H23NO2	[M+H]	238.180155	HMDB0255249
+mz_00002	238.19	41	[Deacetylmoxisylyte]	237.172878985	C14H23NO2	[M+H]	238.180155	HMDB0250903
+mz_00002	238.19	109	["(2E,4E)-pentadeca-2,4-dienoic acid"]	238.193280077	C15H26O2	[M+NH4-H2O]	238.21598	HMDB0340866
+mz_00002	238.19	109	["(6Z,9Z)-pentadeca-6,9-dienoic acid"]	238.193280077	C15H26O2	[M+NH4-H2O]	238.21598	HMDB0340865
+mz_00002	238.19	109	["(3Z,5Z)-pentadeca-3,5-dienoic acid"]	238.193280077	C15H26O2	[M+NH4-H2O]	238.21598	HMDB0340864
+mz_00003	420.16	93	[Tapentadol-beta-D-glucuronide]	397.210052342	C20H31NO7	[M+Na]	420.19927	HMDB0341397
+mz_00003	420.16	31	["10-Chloro-1-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-phenyl-6,7-dihydrobenzo[a]quinolizin-4-one"]	420.1240702	C24H21ClN2O3	[M+NH4-H2O]	420.14677	HMDB0259567
 mz_00003	420.16	93	["N-Acetyl-9-aminominocycline, (4R)-"]	397.210052342	C20H31NO7	[M+Na]	420.19927	HMDB0259457
+mz_00003	420.16	91	[Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone]	420.175732517	C18H24N6O6	[M+NH4-H2O]	420.198433	HMDB0259129
 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_00004	780.32	12	[Ravtansine]	779.3218438	C38H54ClN3O10S	[M+H]	780.32912	HMDB0247402
+mz_00004	780.32	37	[2-Hydroxypropyl starch]	780.326323443	C31H56O22	[M+NH4-H2O]	780.349023	HMDB0303342
+mz_00004	780.32	63	["N,N'-Diacetylchitobiosyldiphosphodolichol"]	780.248300452	C28H50N2O19P2	[M+NH4-H2O]	780.271	HMDB0001196
+mz_00004	780.32	55	[3'-Sialyl-3-fucosyllactose]	779.269536879	C29H49NO23	[M+H]	780.276813	HMDB0006606
 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
--- a/test-data/out_test04.txt	Tue Jul 05 12:39:15 2022 +0000
+++ b/test-data/out_test04.txt	Wed Sep 27 12:21:00 2023 +0000
@@ -1,20 +1,24 @@
 ID	Query(Da)	Delta(ppm)	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
-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_00001	175.01	78	[DL-Isocitric acid lactone]	174.016437913	C6H6O6	[M+H]	175.023714	HMDB0341313
+mz_00001	175.01	38	[Pyridin-3-yl sulfate]	173.986652367	C5H4NO4S	[M+NH4-H2O]	175.016628	HMDB0304907
+mz_00001	175.01	271	[Trinitrosotrimethylenetriamine]	174.050138077	C3H6N6O3	[M+H]	175.057414	HMDB0259249
+mz_00001	175.01	211	[Semidehydroascorbic acid]	175.024262945	C6H7O6	[M+NH4-H2O]	175.046963	HMDB0258226
+mz_00001	175.01	166	["Naphthalene-1,2,4-trione"]	174.031694053	C10H6O3	[M+H]	175.03897	HMDB0257698
+mz_00002	238.19	41	["N,N-di-n-propyldopamine"]	237.172878985	C14H23NO2	[M+H]	238.180155	HMDB0255249
+mz_00002	238.19	41	[Deacetylmoxisylyte]	237.172878985	C14H23NO2	[M+H]	238.180155	HMDB0250903
+mz_00002	238.19	109	["(2E,4E)-pentadeca-2,4-dienoic acid"]	238.193280077	C15H26O2	[M+NH4-H2O]	238.21598	HMDB0340866
+mz_00002	238.19	109	["(6Z,9Z)-pentadeca-6,9-dienoic acid"]	238.193280077	C15H26O2	[M+NH4-H2O]	238.21598	HMDB0340865
+mz_00002	238.19	109	["(3Z,5Z)-pentadeca-3,5-dienoic acid"]	238.193280077	C15H26O2	[M+NH4-H2O]	238.21598	HMDB0340864
+mz_00003	420.16	93	[Tapentadol-beta-D-glucuronide]	397.210052342	C20H31NO7	[M+Na]	420.19927	HMDB0341397
+mz_00003	420.16	31	["10-Chloro-1-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-phenyl-6,7-dihydrobenzo[a]quinolizin-4-one"]	420.1240702	C24H21ClN2O3	[M+NH4-H2O]	420.14677	HMDB0259567
 mz_00003	420.16	93	["N-Acetyl-9-aminominocycline, (4R)-"]	397.210052342	C20H31NO7	[M+Na]	420.19927	HMDB0259457
+mz_00003	420.16	91	[Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone]	420.175732517	C18H24N6O6	[M+NH4-H2O]	420.198433	HMDB0259129
 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_00004	780.32	12	[Ravtansine]	779.3218438	C38H54ClN3O10S	[M+H]	780.32912	HMDB0247402
+mz_00004	780.32	37	[2-Hydroxypropyl starch]	780.326323443	C31H56O22	[M+NH4-H2O]	780.349023	HMDB0303342
+mz_00004	780.32	63	["N,N'-Diacetylchitobiosyldiphosphodolichol"]	780.248300452	C28H50N2O19P2	[M+NH4-H2O]	780.271	HMDB0001196
+mz_00004	780.32	55	[3'-Sialyl-3-fucosyllactose]	779.269536879	C29H49NO23	[M+H]	780.276813	HMDB0006606
 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
--- a/wsdl_hmdb.xml	Tue Jul 05 12:39:15 2022 +0000
+++ b/wsdl_hmdb.xml	Wed Sep 27 12:21:00 2023 +0000
@@ -1,4 +1,4 @@
-<tool id="wsdl_hmdb" name="HMDB MS search" version="1.7.2">
+<tool id="wsdl_hmdb" name="HMDB MS search" version="1.7.3">
   <description>
         search by masses on HMDB v5 online LCMS bank
   </description>
@@ -232,7 +232,7 @@
   		<param name="delta" value="0.05"/>
   		<param name="mode" value="positive"/>
   		<param name="maxquery" value="5"/>
-  		<param name="adduct_type" value="M+H"/>
+  		<param name="data_positive_adducts" value="M+H"/>
   		<output name="variableMetadata2" file="out_test03.tabular"/>
   		<output name="HmdbOutWeb2" file="out_test03.html"/>
   		<output name="HmdbOutXlsx2" file="out_test03.txt"/>