Mercurial > repos > fgiacomoni > hmdb_ms_search

changeset 25:8f7546d0b925 draft

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master branch Updating with tag :CI_COMMIT_TAG - - Fxx
author fgiacomoni
date Tue, 05 Jul 2022 12:39:15 +0000
parents d8e2ede293a6
children 76872ac24fb2
files Dockerfile README.txt lib/hmdb.pm test-data/out_test02.html test-data/out_test02.tabular test-data/out_test02.txt wsdl_hmdb.pl wsdl_hmdb.xml
diffstat 8 files changed, 58 insertions(+), 66 deletions(-) [+]
line wrap: on
line diff
--- a/Dockerfile	Thu May 19 14:41:34 2022 +0000
+++ b/Dockerfile	Tue Jul 05 12:39:15 2022 +0000
@@ -1,53 +1,39 @@
-# ref install: ubuntu 20.04
-FROM ubuntu:20.04
-
-# init var
-ARG DEBIAN_FRONTEND=noninteractive
+#FROM pfem/perlfull
+FROM python:3.8-buster
 
 # set author
-MAINTAINER Franck Giacomoni <franck.giacomoni.fr>
+LABEL maintainer="franck.giacomoni@inrae.fr"
 
-### 
-### [CONTAINER CORE FUNCTIONS]: 
-###   xxxx
-###   xxxx
-### [NOTES] 
-###   xxxx
+ENV PLANEMO_VENV_LOCATION /planemo-venv
+ENV CONDA /tmp/conda
 
-ENV PATH /opt/conda/bin:$PATH
 
-RUN apt-get -y update &&\
-    apt-get -y install build-essential \
-        cpanminus \
-        gzip \
-        wget \
-        bzip2 \
-        ca-certificates \
-        libglib2.0-0  \
-        libxext6  \
-        libsm6  \
-        libxrender1 \
-        libtext-csv-perl \
-        libxml-twig-perl \
-        libfile-share-perl
-
-RUN wget --quiet https://repo.anaconda.com/archive/Anaconda3-5.3.0-Linux-x86_64.sh -O ~/anaconda.sh && \
-    /bin/bash ~/anaconda.sh -b -p /opt/conda && \
-    rm ~/anaconda.sh && \
-    ln -s /opt/conda/etc/profile.d/conda.sh /etc/profile.d/conda.sh && \
-    echo ". /opt/conda/etc/profile.d/conda.sh" >> ~/.bashrc && \
-    echo "conda activate base" >> ~/.bashrc
-
-RUN cpan install ExtUtils::MakeMaker && \
-    cpan install File::ShareDir::Install && \
-    cpan install Module::Release && \
-    cpan install Archive::Zip && \
-    apt -y install git &&\
-    apt -y install python3 python3-pip && \
-    apt -y install virtualenv && \
-    pip install "pip>=7" && \
-    pip install -U git+git://github.com/galaxyproject/planemo.git && \
+RUN apt-get update &&\
+    apt-get upgrade -y &&\
+    apt-get install --no-install-recommends --yes build-essential \
+    	git \
+        libgl1-mesa-glx \
+        libegl1-mesa \
+        libxrandr2 \
+        libxss1 \
+        libxcursor1 \
+        libxcomposite1 \
+        libasound2 \
+        libxi6 \
+        libxtst6 \
+        python-virtualenv && \
+    pip install virtualenv && \
+    python3 -m virtualenv "$PLANEMO_VENV_LOCATION" && \
+    . "$PLANEMO_VENV_LOCATION"/bin/activate && \
+    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/* /tmp/* /var/tmp/*
-
+    rm -rf /var/lib/apt/lists/*  && \
+    rm -rf /tmp/*  && \
+    rm -rf /var/tmp/*  && \
+    rm -rf /usr/bin/X11 ;
+    
+CMD []
\ No newline at end of file
--- a/README.txt	Thu May 19 14:41:34 2022 +0000
+++ b/README.txt	Tue Jul 05 12:39:15 2022 +0000
@@ -1,5 +1,5 @@
 ## ****** HMDB environnemnt : ****** ##
-# version Nov 2016 M Landi / F Giacomoni - INRA - METABOHUB - workflow4metabolomics.org core team
+# version June 2022 M Landi / F Giacomoni - INRAE - METABOHUB - workflow4metabolomics.org core team
 
 ## --- PERL compilator / libraries : --- ##
 $ perl -v
--- a/lib/hmdb.pm	Thu May 19 14:41:34 2022 +0000
+++ b/lib/hmdb.pm	Tue Jul 05 12:39:15 2022 +0000
@@ -709,10 +709,12 @@
 		if ($line !~ /query_mass,compound_id,compound_name,formula,monoisotopic_mass,adduct,adduct_type,adduct_m\/z,"delta\(ppm\),",ccs_value/) {
 			#query_mass,compound_id,compound_name,formula,monoisotopic_mass,adduct,adduct_type,adduct_m/z,"delta(ppm),",ccs_value',
     		
-    		if ( $line =~ /(\d+\.\d+),(\w+),(.*),(\w+),(\d+\.\d+),([\w|n\/a|\s+]+)\s*,(\+|\-),(\d+\.\d+),(\d+),(\d*)/   ) {
-    			#print "$line\n" ;
+    		#if ( $line =~ /(\d+\.\d+),(\w+),(.*),(\w+),(\d+\.\d+),([\+|\-|\w|n\/a|\s+]+)\s*,(\+|\-),(\d+\.\d+),(\d+),(\d*)/   ) {
+    		if ( $line =~ /(\d+\.\d+),(\w+),(.*),(\w+),(\d+\.\d+),([\+|\-|\w|n\/a|\s+]+)\s*,(\+|\-),(\d+\.\d+),(\d+),.*/   ) { # works on NEG AND POS results
+    			print "$line\n" ;
     		#if ( $line =~ /(\d+\.\d+),(\w+),(.*),([\w|n\/a|\s+]+)\s*,(\w+),(\d+\.\d+),(.*),(\+|\-),(\d+\.\d+),(\d+)/  ) {
-    			my @entry = ("$1","$2","$3","$4","$5","$6","$7","$8","$9","$10") ;
+    			my @entry = ("$1","$2","$3","$4","$5","$6","$7","$8","$9") ;
+    			#my @entry = ("$1","$2","$3","$4","$5","$6","$7","$8","$9","$10") ;
 
     			if ( !exists $result_by_entry{$entry[0]} ) { $result_by_entry{$entry[0]} = [] ; }
     			    		
--- a/test-data/out_test02.html	Thu May 19 14:41:34 2022 +0000
+++ b/test-data/out_test02.html	Tue Jul 05 12:39:15 2022 +0000
@@ -1,1 +1,1 @@
-<?xml version="1.0" encoding="UTF-8" ?><!DOCTYPE html><html lang="en"><head><meta charset="utf-8"><meta name="viewport" content="width=device-width, initial-scale=1.0"><meta name="description" content=""><meta name="author" content="INRA de Clermont-Ferrand"><title>Galaxy HMDB queries - All results</title><link rel="stylesheet" type="text/css" href="css.php" media="all"><link rel="stylesheet" type="text/css" href="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/style/simplePagination.css"/><!-- JavaScript --><script src="https://ajax.googleapis.com/ajax/libs/jquery/1.7.2/jquery.min.js"></script><script src="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/scripts/jquery.simplePagination.js"></script><style type="text/css">body {padding-top: 70px}div.lm-table-warning {  font-size: 1.4em;  font-weight: bold;  padding-right: 25px;  color: #21536a;  margin-left: 3px;}tr.green td  {background-color: #eaf2d3; color: black;}tr.blank td {background-color: #9999CC; color: black;}table {font-family:'Trebuchet MS',Arial,Helvetica,sans-serif;width:100%;border-collapse:collapse;}table.detail, table.detail tr.parent, table.detail td, table.detail th, table.detail tr.category {border-collapse:collapse;border:1px solid #98bf21;}table.detail th {font-size: 1.2em;text-align: center;padding-top: 5px;padding-bottom: 10px;background-color: #a7c942;color: #ffffff;}td.ca {text-align:center;}footer {  margin: 50px 0;}</style><script>function test(pageNumber){  var page="#page-id-"+pageNumber;  $('.select').hide() ; $(page).show()}</script></head><body><div class="container"><div class="lm-table-warning">Results of HMDB queries - Search params : Molecular specie = positive / delta (mass-to-charge ratio) = 0.001</div><div id="detail_table_source" style="display:none"></div><p><div id="choose"></div><p><div id="ms_search_0" class="ms-search-table"></div><!-- HeadRows--><table id="detail_table" class="detail"><col style="width:30px;"><!-- Ids (m/z)--><col style="width:30px;"><!-- Mass (m/z)--><col style="width:120px;"><!-- Met name--><col style="width:50px;"><!-- Cpd ID--><col style="width:40px;"><!-- formula--><col style="width:60px;"><!-- cpd mw--><col style="width:50px;"><!-- adduct --><col style="width:20px;"><!-- adduct type--><col style="width:60px;"><!-- adduct mw--><col style="width:50px;"><!-- delta--><col style="width:120px;"><!-- INCHI--><col style="width:20;"><!-- logP--><thead><th>ID from input</th><th>Mass (m/z)</th><th>Metabolite_Name</th><th>Compound_ID</th><th>Formula</th><th>Compound MW (Da)</th><th>Adduct</th><th>Adduct type</th><th>Adduct MW (Da)</th><th>Delta (ppm)</th><th>InChI Identifier</th><th>Predicted LogP (ALOGPS)</th></thead><tbody class="select" id="page-id-1"><tr class="white"><td class="ca" >mz_00001</td><td id="1" class="ca" >7.02080998</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/" target="_blank" class="btn">NONE</a></td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">n/a</td><td class="ca">0</td><td class="ca">n/a</td><td class="ca">n/a</td></tr><tr class="green"><td class="ca" >mz_00002</td><td id="2" class="ca" >75.05547146</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">O-Methylisourea</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0255861" target="_blank" class="btn">HMDB0255861</a></td><td class="ca">C2H6N2O</td><td class="ca">74.048012821</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.055289</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">N-Propyl-N-nitrosourea</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0255236" target="_blank" class="btn">HMDB0255236</a></td><td class="ca">C4H9N3O2</td><td class="ca">131.069476542</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">75.055288</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">N-METHYL-N-FORMYLHYDRAZINE</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0255179" target="_blank" class="btn">HMDB0255179</a></td><td class="ca">C2H6N2O</td><td class="ca">74.048012821</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.055289</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Asparaginamide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0248665" target="_blank" class="btn">HMDB0248665</a></td><td class="ca">C4H9N3O2</td><td class="ca">131.069476542</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">75.055288</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">N'-Hydroxyethanimidamide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0243752" target="_blank" class="btn">HMDB0243752</a></td><td class="ca">C2H6N2O</td><td class="ca">74.048012821</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.055289</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" >mz_00003</td><td id="3" class="ca" >75.08059797</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"Propan-2,2-diyl"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0251402" target="_blank" class="btn">HMDB0251402</a></td><td class="ca">C3H6</td><td class="ca">42.046950193</td><td class="ca">M+CH3OH+H</td><td class="ca">+</td><td class="ca">75.080439</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Methylene</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0249629" target="_blank" class="btn">HMDB0249629</a></td><td class="ca">CH2</td><td class="ca">14.015650064</td><td class="ca">M+IsoProp+H</td><td class="ca">+</td><td class="ca">75.08099</td><td class="ca">5</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Cyclopropane</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0250673" target="_blank" class="btn">HMDB0250673</a></td><td class="ca">C3H6</td><td class="ca">42.046950193</td><td class="ca">M+CH3OH+H</td><td class="ca">+</td><td class="ca">75.080439</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Pyrophosphate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000250" target="_blank" class="btn">HMDB0000250</a></td><td class="ca">H4O7P2</td><td class="ca">177.943225506</td><td class="ca">M+H+2Na</td><td class="ca">+</td><td class="ca">75.080599</td><td class="ca">0</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Propylene</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0256839" target="_blank" class="btn">HMDB0256839</a></td><td class="ca">C3H6</td><td class="ca">42.046950192</td><td class="ca">M+CH3OH+H</td><td class="ca">+</td><td class="ca">75.080439</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00004</td><td id="4" class="ca" >76.03942694</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Glutamic acid diethyl ester</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0252807" target="_blank" class="btn">HMDB0252807</a></td><td class="ca">C9H17NO4</td><td class="ca">203.115758031</td><td class="ca">M+2H+Na</td><td class="ca">+</td><td class="ca">76.039843</td><td class="ca">5</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Methylcarbonyloxy</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0249651" target="_blank" class="btn">HMDB0249651</a></td><td class="ca">C2H2O2</td><td class="ca">58.005479304</td><td class="ca">M+NH4</td><td class="ca">+</td><td class="ca">76.039302</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">o-Acetylhydroxylamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0248304" target="_blank" class="btn">HMDB0248304</a></td><td class="ca">C2H5NO2</td><td class="ca">75.032028405</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.039304</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">2-Hydroxyacetamide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0245149" target="_blank" class="btn">HMDB0245149</a></td><td class="ca">C2H5NO2</td><td class="ca">75.032028405</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.039304</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">1-Carboxyethylisoleucine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0242158" target="_blank" class="btn">HMDB0242158</a></td><td class="ca">C9H17NO4</td><td class="ca">203.115758031</td><td class="ca">M+2H+Na</td><td class="ca">+</td><td class="ca">76.039843</td><td class="ca">5</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr></tbody><tbody class="select" id="page-id-2"><tr class="white"><td class="ca" >mz_00005</td><td id="5" class="ca" >76.07584477</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">2-(2-Hydroxypropan-2-ylamino)propan-2-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0257796" target="_blank" class="btn">HMDB0257796</a></td><td class="ca">C6H15NO2</td><td class="ca">133.110278727</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">76.075689</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Aminopropanol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0248330" target="_blank" class="btn">HMDB0248330</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413914</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">2-Methoxyethylamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0245205" target="_blank" class="btn">HMDB0245205</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413914</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">(E)-1-Propenol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0243637" target="_blank" class="btn">HMDB0243637</a></td><td class="ca">C3H6O</td><td class="ca">58.041864813</td><td class="ca">M+NH4</td><td class="ca">+</td><td class="ca">76.075688</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Methyl vinyl ether</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0254619" target="_blank" class="btn">HMDB0254619</a></td><td class="ca">C3H6O</td><td class="ca">58.041864813</td><td class="ca">M+NH4</td><td class="ca">+</td><td class="ca">76.075688</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00006</td><td id="6" class="ca" >76.07593168</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">2-(2-Hydroxypropan-2-ylamino)propan-2-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0257796" target="_blank" class="btn">HMDB0257796</a></td><td class="ca">C6H15NO2</td><td class="ca">133.110278727</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">76.075689</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Aminopropanol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0248330" target="_blank" class="btn">HMDB0248330</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413914</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">2-Methoxyethylamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0245205" target="_blank" class="btn">HMDB0245205</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413914</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">(E)-1-Propenol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0243637" target="_blank" class="btn">HMDB0243637</a></td><td class="ca">C3H6O</td><td class="ca">58.041864813</td><td class="ca">M+NH4</td><td class="ca">+</td><td class="ca">76.075688</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Methyl vinyl ether</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0254619" target="_blank" class="btn">HMDB0254619</a></td><td class="ca">C3H6O</td><td class="ca">58.041864813</td><td class="ca">M+NH4</td><td class="ca">+</td><td class="ca">76.075688</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr></tbody></table></div><div class="container"><hr><footer><div class="row">  <div class="col-lg-12"><p>Copyright &copy; INRA, N Paulhe, F Giacomoni 2014 </p>  </div> </div> </footer></div><script language="javascript">$(function() {$('#choose').pagination({items: 2,itemsOnPage: 1,currentPage: 1,onInit: function () { test(1); },cssStyle: 'light-theme',onPageClick: 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) = 0.001</div><div id="detail_table_source" style="display:none"></div><p><div id="choose"></div><p><div id="ms_search_0" class="ms-search-table"></div><!-- HeadRows--><table id="detail_table" class="detail"><col style="width:30px;"><!-- Ids (m/z)--><col style="width:30px;"><!-- Mass (m/z)--><col style="width:120px;"><!-- Met name--><col style="width:50px;"><!-- Cpd ID--><col style="width:40px;"><!-- formula--><col style="width:60px;"><!-- cpd mw--><col style="width:50px;"><!-- adduct --><col style="width:20px;"><!-- adduct type--><col style="width:60px;"><!-- adduct mw--><col style="width:50px;"><!-- delta--><col style="width:120px;"><!-- INCHI--><col style="width:20;"><!-- logP--><thead><th>ID from input</th><th>Mass (m/z)</th><th>Metabolite_Name</th><th>Compound_ID</th><th>Formula</th><th>Compound MW (Da)</th><th>Adduct</th><th>Adduct type</th><th>Adduct MW (Da)</th><th>Delta (ppm)</th><th>InChI Identifier</th><th>Predicted LogP (ALOGPS)</th></thead><tbody class="select" id="page-id-1"><tr class="white"><td class="ca" >mz_00001</td><td id="1" class="ca" >7.02080998</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Beryllium</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0002387" target="_blank" class="btn">HMDB0002387</a></td><td class="ca">Be</td><td class="ca">9.012182135</td><td class="ca">M+NH4-H2O</td><td class="ca">+</td><td class="ca">7.02033</td><td class="ca">68</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00002</td><td id="2" class="ca" >75.05547146</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">O-Methylisourea</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0255861" target="_blank" class="btn">HMDB0255861</a></td><td class="ca">C2H6N2O</td><td class="ca">74.048012821</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.055289</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">N-Propyl-N-nitrosourea</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0255236" target="_blank" class="btn">HMDB0255236</a></td><td class="ca">C4H9N3O2</td><td class="ca">131.069476542</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">75.055288</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">N-METHYL-N-FORMYLHYDRAZINE</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0255179" target="_blank" class="btn">HMDB0255179</a></td><td class="ca">C2H6N2O</td><td class="ca">74.048012821</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">75.055289</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Asparaginamide</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0248665" target="_blank" class="btn">HMDB0248665</a></td><td class="ca">C4H9N3O2</td><td class="ca">131.069476542</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">75.055288</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">o-Acetylhydroxylamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0248304" target="_blank" class="btn">HMDB0248304</a></td><td class="ca">C2H5NO2</td><td class="ca">75.032028405</td><td class="ca">M+NH4-H2O</td><td class="ca">+</td><td class="ca">75.054728</td><td class="ca">10</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" >mz_00003</td><td id="3" class="ca" >75.08059797</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"Propan-2,2-diyl"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0251402" target="_blank" class="btn">HMDB0251402</a></td><td class="ca">C3H6</td><td class="ca">42.046950193</td><td class="ca">M+CH3OH+H</td><td class="ca">+</td><td class="ca">75.080439</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Methylene</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0249629" target="_blank" class="btn">HMDB0249629</a></td><td class="ca">CH2</td><td class="ca">14.015650064</td><td class="ca">M+IsoProp+H</td><td class="ca">+</td><td class="ca">75.08099</td><td class="ca">5</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Ethanol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000108" target="_blank" class="btn">HMDB0000108</a></td><td class="ca">C2H6O</td><td class="ca">46.041864814</td><td class="ca">2M+H-H2O</td><td class="ca">+</td><td class="ca">75.08053</td><td class="ca">1</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Cyclopropane</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0250673" target="_blank" class="btn">HMDB0250673</a></td><td class="ca">C3H6</td><td class="ca">42.046950193</td><td class="ca">M+CH3OH+H</td><td class="ca">+</td><td class="ca">75.080439</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Pyrophosphate</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0000250" target="_blank" class="btn">HMDB0000250</a></td><td class="ca">H4O7P2</td><td class="ca">177.943225506</td><td class="ca">M+H+2Na</td><td class="ca">+</td><td class="ca">75.080599</td><td class="ca">0</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00004</td><td id="4" class="ca" >76.03942694</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Tri-hydroxymethylaminomethane</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0259134" target="_blank" class="btn">HMDB0259134</a></td><td class="ca">C2H7NO3</td><td class="ca">93.042593089</td><td class="ca">M+H-H2O</td><td class="ca">+</td><td class="ca">76.039893</td><td class="ca">6</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Glutamic acid diethyl ester</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0252807" target="_blank" class="btn">HMDB0252807</a></td><td class="ca">C9H17NO4</td><td class="ca">203.115758031</td><td class="ca">M+2H+Na</td><td class="ca">+</td><td class="ca">76.039843</td><td class="ca">5</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Methylcarbonyloxy</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0249651" target="_blank" class="btn">HMDB0249651</a></td><td class="ca">C2H2O2</td><td class="ca">58.005479304</td><td class="ca">M+NH4</td><td class="ca">+</td><td class="ca">76.039302</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">o-Acetylhydroxylamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0248304" target="_blank" class="btn">HMDB0248304</a></td><td class="ca">C2H5NO2</td><td class="ca">75.032028405</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.039304</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">"2-Aminoethane-1,1,1-triol"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0247334" target="_blank" class="btn">HMDB0247334</a></td><td class="ca">C2H7NO3</td><td class="ca">93.042593089</td><td class="ca">M+H-H2O</td><td class="ca">+</td><td class="ca">76.039893</td><td class="ca">6</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr></tbody><tbody class="select" id="page-id-2"><tr class="white"><td class="ca" >mz_00005</td><td id="5" class="ca" >76.07584477</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">2-(2-Hydroxypropan-2-ylamino)propan-2-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0257796" target="_blank" class="btn">HMDB0257796</a></td><td class="ca">C6H15NO2</td><td class="ca">133.110278727</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">76.075689</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Propanediol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0256813" target="_blank" class="btn">HMDB0256813</a></td><td class="ca">C3H8O2</td><td class="ca">76.052429498</td><td class="ca">M+NH4-H2O</td><td class="ca">+</td><td class="ca">76.075129</td><td class="ca">9</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">Aminopropanol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0248330" target="_blank" class="btn">HMDB0248330</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413914</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">2-Methoxyethylamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0245205" target="_blank" class="btn">HMDB0245205</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413914</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">(E)-1-Propenol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0243637" target="_blank" class="btn">HMDB0243637</a></td><td class="ca">C3H6O</td><td class="ca">58.041864813</td><td class="ca">M+NH4</td><td class="ca">+</td><td class="ca">76.075688</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00006</td><td id="6" class="ca" >76.07593168</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">2-(2-Hydroxypropan-2-ylamino)propan-2-ol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0257796" target="_blank" class="btn">HMDB0257796</a></td><td class="ca">C6H15NO2</td><td class="ca">133.110278727</td><td class="ca">M+H+NH4</td><td class="ca">+</td><td class="ca">76.075689</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Propanediol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0256813" target="_blank" class="btn">HMDB0256813</a></td><td class="ca">C3H8O2</td><td class="ca">76.052429498</td><td class="ca">M+NH4-H2O</td><td class="ca">+</td><td class="ca">76.075129</td><td class="ca">11</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Aminopropanol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0248330" target="_blank" class="btn">HMDB0248330</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413914</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">2-Methoxyethylamine</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0245205" target="_blank" class="btn">HMDB0245205</a></td><td class="ca">C3H9NO</td><td class="ca">75.068413914</td><td class="ca">M+H</td><td class="ca">+</td><td class="ca">76.07569</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">(E)-1-Propenol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0243637" target="_blank" class="btn">HMDB0243637</a></td><td class="ca">C3H6O</td><td class="ca">58.041864813</td><td class="ca">M+NH4</td><td class="ca">+</td><td class="ca">76.075688</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr></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: 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--- a/test-data/out_test02.tabular	Thu May 19 14:41:34 2022 +0000
+++ b/test-data/out_test02.tabular	Tue Jul 05 12:39:15 2022 +0000
@@ -1,7 +1,7 @@
 id	mz	rt	hmdb(delta::name::mz::formula::adduct::id)
-1	7.02080998	49.38210915	NONE
-2	75.05547146	0.658528069	"2::[O-Methylisourea]::74.048012821::C2H6N2O::[M+H]::HMDB0255861 | 2::[N-Propyl-N-nitrosourea]::131.069476542::C4H9N3O2::[M+H+NH4]::HMDB0255236 | 2::[N-METHYL-N-FORMYLHYDRAZINE]::74.048012821::C2H6N2O::[M+H]::HMDB0255179 | 2::[Asparaginamide]::131.069476542::C4H9N3O2::[M+H+NH4]::HMDB0248665 | 2::[N'-Hydroxyethanimidamide]::74.048012821::C2H6N2O::[M+H]::HMDB0243752"
-3	75.08059797	1743.94267	"2::[""Propan-2,2-diyl""]::42.046950193::C3H6::[M+CH3OH+H]::HMDB0251402 | 5::[Methylene]::14.015650064::CH2::[M+IsoProp+H]::HMDB0249629 | 2::[Cyclopropane]::42.046950193::C3H6::[M+CH3OH+H]::HMDB0250673 | 0::[Pyrophosphate]::177.943225506::H4O7P2::[M+H+2Na]::HMDB0000250 | 2::[Propylene]::42.046950192::C3H6::[M+CH3OH+H]::HMDB0256839"
-4	76.03942694	51.23158899	"5::[Glutamic acid diethyl ester]::203.115758031::C9H17NO4::[M+2H+Na]::HMDB0252807 | 2::[Methylcarbonyloxy]::58.005479304::C2H2O2::[M+NH4]::HMDB0249651 | 2::[o-Acetylhydroxylamine]::75.032028405::C2H5NO2::[M+H]::HMDB0248304 | 2::[2-Hydroxyacetamide]::75.032028405::C2H5NO2::[M+H]::HMDB0245149 | 5::[1-Carboxyethylisoleucine]::203.115758031::C9H17NO4::[M+2H+Na]::HMDB0242158"
-5	76.07584477	50.51249853	"2::[2-(2-Hydroxypropan-2-ylamino)propan-2-ol]::133.110278727::C6H15NO2::[M+H+NH4]::HMDB0257796 | 2::[Aminopropanol]::75.068413914::C3H9NO::[M+H]::HMDB0248330 | 2::[2-Methoxyethylamine]::75.068413914::C3H9NO::[M+H]::HMDB0245205 | 2::[(E)-1-Propenol]::58.041864813::C3H6O::[M+NH4]::HMDB0243637 | 2::[Methyl vinyl ether]::58.041864813::C3H6O::[M+NH4]::HMDB0254619"
-6	76.07593168	0.149308136	"3::[2-(2-Hydroxypropan-2-ylamino)propan-2-ol]::133.110278727::C6H15NO2::[M+H+NH4]::HMDB0257796 | 3::[Aminopropanol]::75.068413914::C3H9NO::[M+H]::HMDB0248330 | 3::[2-Methoxyethylamine]::75.068413914::C3H9NO::[M+H]::HMDB0245205 | 3::[(E)-1-Propenol]::58.041864813::C3H6O::[M+NH4]::HMDB0243637 | 3::[Methyl vinyl ether]::58.041864813::C3H6O::[M+NH4]::HMDB0254619"
+1	7.02080998	49.38210915	68::[Beryllium]::9.012182135::Be::[M+NH4-H2O]::HMDB0002387
+2	75.05547146	0.658528069	"2::[O-Methylisourea]::74.048012821::C2H6N2O::[M+H]::HMDB0255861 | 2::[N-Propyl-N-nitrosourea]::131.069476542::C4H9N3O2::[M+H+NH4]::HMDB0255236 | 2::[N-METHYL-N-FORMYLHYDRAZINE]::74.048012821::C2H6N2O::[M+H]::HMDB0255179 | 2::[Asparaginamide]::131.069476542::C4H9N3O2::[M+H+NH4]::HMDB0248665 | 10::[o-Acetylhydroxylamine]::75.032028405::C2H5NO2::[M+NH4-H2O]::HMDB0248304"
+3	75.08059797	1743.94267	"2::[""Propan-2,2-diyl""]::42.046950193::C3H6::[M+CH3OH+H]::HMDB0251402 | 5::[Methylene]::14.015650064::CH2::[M+IsoProp+H]::HMDB0249629 | 1::[Ethanol]::46.041864814::C2H6O::[2M+H-H2O]::HMDB0000108 | 2::[Cyclopropane]::42.046950193::C3H6::[M+CH3OH+H]::HMDB0250673 | 0::[Pyrophosphate]::177.943225506::H4O7P2::[M+H+2Na]::HMDB0000250"
+4	76.03942694	51.23158899	"6::[Tri-hydroxymethylaminomethane]::93.042593089::C2H7NO3::[M+H-H2O]::HMDB0259134 | 5::[Glutamic acid diethyl ester]::203.115758031::C9H17NO4::[M+2H+Na]::HMDB0252807 | 2::[Methylcarbonyloxy]::58.005479304::C2H2O2::[M+NH4]::HMDB0249651 | 2::[o-Acetylhydroxylamine]::75.032028405::C2H5NO2::[M+H]::HMDB0248304 | 6::[""2-Aminoethane-1,1,1-triol""]::93.042593089::C2H7NO3::[M+H-H2O]::HMDB0247334"
+5	76.07584477	50.51249853	"2::[2-(2-Hydroxypropan-2-ylamino)propan-2-ol]::133.110278727::C6H15NO2::[M+H+NH4]::HMDB0257796 | 9::[Propanediol]::76.052429498::C3H8O2::[M+NH4-H2O]::HMDB0256813 | 2::[Aminopropanol]::75.068413914::C3H9NO::[M+H]::HMDB0248330 | 2::[2-Methoxyethylamine]::75.068413914::C3H9NO::[M+H]::HMDB0245205 | 2::[(E)-1-Propenol]::58.041864813::C3H6O::[M+NH4]::HMDB0243637"
+6	76.07593168	0.149308136	"3::[2-(2-Hydroxypropan-2-ylamino)propan-2-ol]::133.110278727::C6H15NO2::[M+H+NH4]::HMDB0257796 | 11::[Propanediol]::76.052429498::C3H8O2::[M+NH4-H2O]::HMDB0256813 | 3::[Aminopropanol]::75.068413914::C3H9NO::[M+H]::HMDB0248330 | 3::[2-Methoxyethylamine]::75.068413914::C3H9NO::[M+H]::HMDB0245205 | 3::[(E)-1-Propenol]::58.041864813::C3H6O::[M+NH4]::HMDB0243637"
--- a/test-data/out_test02.txt	Thu May 19 14:41:34 2022 +0000
+++ b/test-data/out_test02.txt	Tue Jul 05 12:39:15 2022 +0000
@@ -1,27 +1,27 @@
 ID	Query(Da)	Delta(ppm)	Metabolite_Name	Cpd_MW(Da)	Formula	Adduct	Adduct_MW(Da)	HMDB_ID
-mz_00001	7.02080998	0	UNKNOWN	N/A	N/A	N/A	N/A	N/A
+mz_00001	7.02080998	68	[Beryllium]	9.012182135	Be	[M+NH4-H2O]	7.02033	HMDB0002387
 mz_00002	75.05547146	2	[O-Methylisourea]	74.048012821	C2H6N2O	[M+H]	75.055289	HMDB0255861
 mz_00002	75.05547146	2	[N-Propyl-N-nitrosourea]	131.069476542	C4H9N3O2	[M+H+NH4]	75.055288	HMDB0255236
 mz_00002	75.05547146	2	[N-METHYL-N-FORMYLHYDRAZINE]	74.048012821	C2H6N2O	[M+H]	75.055289	HMDB0255179
 mz_00002	75.05547146	2	[Asparaginamide]	131.069476542	C4H9N3O2	[M+H+NH4]	75.055288	HMDB0248665
-mz_00002	75.05547146	2	[N'-Hydroxyethanimidamide]	74.048012821	C2H6N2O	[M+H]	75.055289	HMDB0243752
+mz_00002	75.05547146	10	[o-Acetylhydroxylamine]	75.032028405	C2H5NO2	[M+NH4-H2O]	75.054728	HMDB0248304
 mz_00003	75.08059797	2	["Propan-2,2-diyl"]	42.046950193	C3H6	[M+CH3OH+H]	75.080439	HMDB0251402
 mz_00003	75.08059797	5	[Methylene]	14.015650064	CH2	[M+IsoProp+H]	75.08099	HMDB0249629
+mz_00003	75.08059797	1	[Ethanol]	46.041864814	C2H6O	[2M+H-H2O]	75.08053	HMDB0000108
 mz_00003	75.08059797	2	[Cyclopropane]	42.046950193	C3H6	[M+CH3OH+H]	75.080439	HMDB0250673
 mz_00003	75.08059797	0	[Pyrophosphate]	177.943225506	H4O7P2	[M+H+2Na]	75.080599	HMDB0000250
-mz_00003	75.08059797	2	[Propylene]	42.046950192	C3H6	[M+CH3OH+H]	75.080439	HMDB0256839
+mz_00004	76.03942694	6	[Tri-hydroxymethylaminomethane]	93.042593089	C2H7NO3	[M+H-H2O]	76.039893	HMDB0259134
 mz_00004	76.03942694	5	[Glutamic acid diethyl ester]	203.115758031	C9H17NO4	[M+2H+Na]	76.039843	HMDB0252807
 mz_00004	76.03942694	2	[Methylcarbonyloxy]	58.005479304	C2H2O2	[M+NH4]	76.039302	HMDB0249651
 mz_00004	76.03942694	2	[o-Acetylhydroxylamine]	75.032028405	C2H5NO2	[M+H]	76.039304	HMDB0248304
-mz_00004	76.03942694	2	[2-Hydroxyacetamide]	75.032028405	C2H5NO2	[M+H]	76.039304	HMDB0245149
-mz_00004	76.03942694	5	[1-Carboxyethylisoleucine]	203.115758031	C9H17NO4	[M+2H+Na]	76.039843	HMDB0242158
+mz_00004	76.03942694	6	["2-Aminoethane-1,1,1-triol"]	93.042593089	C2H7NO3	[M+H-H2O]	76.039893	HMDB0247334
 mz_00005	76.07584477	2	[2-(2-Hydroxypropan-2-ylamino)propan-2-ol]	133.110278727	C6H15NO2	[M+H+NH4]	76.075689	HMDB0257796
+mz_00005	76.07584477	9	[Propanediol]	76.052429498	C3H8O2	[M+NH4-H2O]	76.075129	HMDB0256813
 mz_00005	76.07584477	2	[Aminopropanol]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0248330
 mz_00005	76.07584477	2	[2-Methoxyethylamine]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0245205
 mz_00005	76.07584477	2	[(E)-1-Propenol]	58.041864813	C3H6O	[M+NH4]	76.075688	HMDB0243637
-mz_00005	76.07584477	2	[Methyl vinyl ether]	58.041864813	C3H6O	[M+NH4]	76.075688	HMDB0254619
 mz_00006	76.07593168	3	[2-(2-Hydroxypropan-2-ylamino)propan-2-ol]	133.110278727	C6H15NO2	[M+H+NH4]	76.075689	HMDB0257796
+mz_00006	76.07593168	11	[Propanediol]	76.052429498	C3H8O2	[M+NH4-H2O]	76.075129	HMDB0256813
 mz_00006	76.07593168	3	[Aminopropanol]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0248330
 mz_00006	76.07593168	3	[2-Methoxyethylamine]	75.068413914	C3H9NO	[M+H]	76.07569	HMDB0245205
 mz_00006	76.07593168	3	[(E)-1-Propenol]	58.041864813	C3H6O	[M+NH4]	76.075688	HMDB0243637
-mz_00006	76.07593168	3	[Methyl vinyl ether]	58.041864813	C3H6O	[M+NH4]	76.075688	HMDB0254619
--- a/wsdl_hmdb.pl	Thu May 19 14:41:34 2022 +0000
+++ b/wsdl_hmdb.pl	Tue Jul 05 12:39:15 2022 +0000
@@ -162,6 +162,8 @@
 		## Cutof will be done in next method after URI check
 		($result) = $oHmdb->parseHmdb5CSVResults($hmdb_pages, $mzs, 1000) ; ## hash format result
 		
+#		print Dumper $result ;
+		
 		## This previous step return results with cutoff on the number of entries returned !
 		
 		## clean/max result by testing each HMDB_ID page in HMDB
@@ -275,7 +277,7 @@
 # Email : fgiacomoni\@inra.fr
 # Version : 1.6
 # Created : 08/07/2012
-# Updated : 23/01/2019 - 1.6
+# Updated : 22/06/2022 - 1.7.2
 USAGE :		 
 		wsdl_hmdb.pl 	-mass [one mass or a string list of exact masses] -delta [mz delta] -mode [molecular species: positive|negative|neutral] -output [output tabular file] -view [output html file] 
 		
@@ -349,4 +351,6 @@
 
 version 1.7.0 : 19/ 05 / 2022 - Update HMDB API client - compliant with HMDB 5.0 web portal
 
+version 1.7.2 : 22/ 06 / 2022 - Fix issue with neg result parsing
+
 =cut
\ No newline at end of file
--- a/wsdl_hmdb.xml	Thu May 19 14:41:34 2022 +0000
+++ b/wsdl_hmdb.xml	Tue Jul 05 12:39:15 2022 +0000
@@ -1,4 +1,4 @@
-<tool id="wsdl_hmdb" name="HMDB MS search" version="1.7.1">
+<tool id="wsdl_hmdb" name="HMDB MS search" version="1.7.2">
   <description>
         search by masses on HMDB v5 online LCMS bank
   </description>