Mercurial > repos > fgiacomoni > massbank_ws_searchspectrum

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/README.md	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +1,53 @@
+MassBank spectrum searches - Search by pseudo-spectra on a High Quality Mass Spectral Database.
+===============================================================================================
+
+[![bioconda-badge](https://img.shields.io/badge/install%20with-bioconda-brightgreen.svg?style=flat-square)](http://bioconda.github.io) [![Build Status](https://travis-ci.org/workflow4metabolomics/wrapper-bank-massbank-spectrum_search.svg?branch=master)](https://travis-ci.org/workflow4metabolomics/wrapper-bank-massbank-spectrum_search)
+
+Our project
+-----------
+The [Workflow4Metabolomics](http://workflow4metabolomics.org), W4M in short, is a French infrastructure offering software tool processing, analyzing and annotating metabolomics data. It is based on the Galaxy platform.
+
+
+MassBank spectrum searches - Search by pseudo-spectra on a High Quality Mass Spectral Database.
+-----------------------------------------------------------------------------------------------
+
+Tool using the MassBank API Spectrum Search.
+
+
+Galaxy
+------
+Galaxy is an open, web-based platform for data intensive biomedical research. Whether on the free public server or your own instance, you can perform, reproduce, and share complete analyses.
+
+Homepage: [https://galaxyproject.org/](https://galaxyproject.org/)
+
+
+Dependencies using Conda
+------------------------
+[![bioconda-badge](https://img.shields.io/badge/install%20with-bioconda-brightgreen.svg?style=flat-square)](http://bioconda.github.io)
+
+
+[Conda](http://conda.pydata.org/) is package manager that among many other things can be used to manage Python packages.
+
+```
+#To install miniconda2
+#http://conda.pydata.org/miniconda.html
+#To install the tool dependencies using conda:
+conda install perl-lwp-simple perl-lwp-useragent perl-uri-url perl-soap-lite perl-list-moreutils perl-text-csv perl perl-html-template
+#To set an environment:
+conda create -n wrapper-bank-massbank-spectrum_search perl-soap-lite perl-list-moreutils perl-json perl-html-template`
+#To activate the environment:
+. activate wrapper-bank-massbank-spectrum_search
+```
+
+
+Travis
+------
+[![Build Status](https://travis-ci.org/workflow4metabolomics/wrapper-bank-massbank-spectrum_search.svg?branch=master)](https://travis-ci.org/workflow4metabolomics/wrapper-bank-massbank-spectrum_search)
+
+Test and Deploy with Confidence. Easily sync your GitHub projects with Travis CI and you'll be testing your code in minutes!
+
+Historic contributors
+---------------------
+- Franck Giacomoni @fgiacomoni - [French Metabolomics and Fluxomics Infrastructure (MetaboHUB)](http://www.metabohub.fr/en) - [La plateforme "Exploration du Métabolisme" (PFEM, Clermont-Ferrand)](http://www6.clermont.inra.fr/plateforme_exploration_metabolisme)
+- Marion Landi - [LIFEGRID grant](http://www.lifegrid.fr/fr/home/le-pra-lifegrid.html) - [La plateforme "Exploration du Métabolisme" (PFEM, Clermont-Ferrand)](http://www6.clermont.inra.fr/plateforme_exploration_metabolisme)
+- Yann Guitton @yguitton - [LABERCA - Laboratory of Food Contaminants and Residue Analysis](http://www.laberca.org/) - Ecole Nationale Vétérinaire, Agroalimentaire et de l'Alimentation Nantes-Atlantique - France
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/README.txt	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +1,74 @@
+## ****** MassBank Searching Spectra environnemnt : ****** ##
+# version Janv 2017 F Giacomoni - INRA - METABOHUB - workflow4metabolomics.org core team
+
+## --- PERL compilator / libraries : --- ##
+$ perl -v
+This is perl, v5.10.1 (*) built for x86_64-linux-thread-multi
+
+# libs CORE PERL :
+use strict ;
+use warnings ;
+use Carp qw (cluck croak carp) ;
+use Exporter ;
+use Data::Dumper ;
+use Getopt::Long ;
+use FindBin ;
+use Encode;
+use POSIX ;
+
+
+# libs CPAN PERL :
+$ perl -e 'use Text::CSV'
+use Text::CSV ;
+use JSON ;
+use HTML::Template ;
+use SOAP::Lite ;
+use threads;
+use threads::shared;
+use Thread::Queue;
+use LWP::UserAgent;
+use LWP::Simple ;
+use File::Basename;
+
+$ sudo perl -MCPAN -e shell
+cpan> install Text::CSV
+
+# libs pfem PERL : this lib were included in lib dir.
+use conf::conf  qw( :ALL ) ;
+use formats::csv  qw( :ALL ) ;
+--
+
+## --- Conda compliant --- ##
+This tool and its PERL dependencies are "Conda compliant".
+The requirements section in the Xml file is still commented, waiting for "Conda" deployment improvement in Galaxy project.
+
+## --- R bin and Packages : --- ##
+No interaction with R
+--
+
+## --- Binary dependencies --- ##
+No interaction with binary - use only MassBank (JP or EU server) SOAP method (http://www.massbank.jp/api/services/MassBankAPI?wsdl)
+--
+
+## --- Config : --- ##
+JS and CSS (used in HTML output format) are now hosted on cdn.rawgit.com server - no local config needed
+
+
+PS :If Galaxy can't find the file "massbank.tmpl", perform this command line : perl -pi -e 's/\r//g' conf_massbank.cfg
+--
+
+## --- XML HELP PART --- ##
+one image :
+massbank_spectra.png
+--
+
+## --- DATASETS OR TUTORIAL --- ##
+Please find help on W4M: http://workflow4metabolomics.org/howto
+--
+
+## --- ??? COMMENTS ??? --- ##
+If Galaxy can't find the file "massbank.tmpl", perform this command line : " perl -pi -e 's/\r//g' " on the conf file "conf_massbank.cfg".
+
+To use fully functionalities of HTML output format file :
+  - check that sanitize_all_html option in universe_wsgi.ini file is uncomment and set to FALSE.
+--
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/conf_massbank.cfg	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +1,19 @@
+## Conf file for massbank_ws_searchspectrum.pl script
+#
+## Version of
+VERSION=2017-01-06
+#
+## Threads
+THREADING_THRESHOLD=6
+
+## Galaxy url for HTML JS and CSS path
+JS_GALAXY_PATH=https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/scripts
+CSS_GALAXY_PATH=https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/style
+#
+## HTML OUTPUT :
+HTML_ENTRIES_PER_PAGE=4
+#
+#
+#
+## MASSBANK FEATURES
+URL_MASSBANK=http://www.massbank.jp/jsp/FwdRecord.jsp?id=
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/lib/conf.pm	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +1,259 @@
+package lib::conf ;
+
+use strict;
+use warnings ;
+use Exporter ;
+use Carp ;
+use Data::Dumper ;
+
+use vars qw($VERSION @ISA @EXPORT %EXPORT_TAGS);
+
+our $VERSION = "1.0" ;
+our @ISA = qw(Exporter) ;
+our @EXPORT = qw( as_conf get_value_from_conf check_path_and_file ) ;
+our %EXPORT_TAGS = ( ALL => [qw( as_conf get_value_from_conf )] ) ;
+
+=head1 NAME
+
+conf - A module for manage pfem conf file
+
+=head1 SYNOPSIS
+
+    use conf ;
+    my $object = conf->new() ;
+
+=head1 DESCRIPTION
+
+This module does manage conf file (extract all or selected fields)
+
+=head1 METHODS
+
+Methods are :
+
+=head2 METHOD new
+
+	## Description : new
+	## Input : $self
+	## Ouput : bless $self ;
+	## Usage : new() ;
+
+=cut
+## START of SUB
+sub new {
+    ## Variables
+    my $self={};
+    bless($self) ;
+    return $self ;
+}
+### END of SUB
+
+=head2 METHOD as_conf
+
+	## Description : permet de creer l'object conf a partir d'un fichier de conf de type KEY=VALUE
+	## Input : $file
+	## Ouput : $oConf (a hash)
+	## Usage : my ( $oConf ) = as_conf( $file ) ;
+
+=cut
+## START of SUB
+sub as_conf {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $file, $separator ) = @_ ;
+
+#    if (!defined $separator) { $separator = ';' } ## set separator to ;
+
+    if ( !defined $file )  {  croak "Can't create object with an none defined file\n" ; }
+
+    my %Conf = () ; ## Hash devant contenir l'ensemble des parametres locaux
+
+	if (-e $file) {
+		open (CFG, "<$file") or die "Can't open $file\n" ;
+		while (<CFG>) {
+			chomp $_ ;
+			if ( $_ =~ /^#(.*)/)  {	next ; }
+			elsif ($_ =~/^(\w+?)=(.*)/) { ## ALPHANUMERIC OR UNDERSCORE ONLY FOR THE KEY AND ANYTHING ELSE FOR VALUE
+
+				my ($key, $value) = ($1, $2) ;
+
+				if (defined $separator) {
+					if ( $value=~/$separator/ ) { ## is a list to split
+						my @tmp = split(/$separator/ , $value) ;
+						$Conf{$key} = \@tmp ;
+					}
+				}
+				else {
+					$Conf{$key} = $value ;
+				}
+			}
+		}
+		close(CFG) ;
+	}
+	else {
+		croak "Can't create object with an none existing file\n" ;
+	}
+
+    return ( \%Conf ) ;
+}
+## END of SUB
+
+=head2 METHOD as_conf_list
+
+	## Description : permet de charger une liste txt en array
+	## Input : $file
+	## Output : elements
+	## Usage : my ( elements ) = as_conf_list( $conf_file ) ;
+
+=cut
+## START of SUB
+sub as_conf_list {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $file ) = @_ ;
+
+    my @elements = () ;
+    if ( !defined $file )  {  croak "Can't create object with an none defined file\n" ; }
+
+    if (-e $file) {
+		open (CFG, "<$file") or die "Can't open $file\n" ;
+		while (<CFG>) {
+			chomp $_ ;
+			if ( $_ =~ /^#(.*)/)  {	next ; }
+			elsif ($_ =~/^(.*)/) { if (defined $1) { push (@elements, $1) ; } 	}
+		}
+    }
+    else {
+		croak "Can't create object with an none existing file\n" ;
+	}
+    return(\@elements) ;
+}
+## END of SUB
+
+=head2 METHOD get_value_from_conf
+
+	## Description : permet de retourner une valeur du hash de conf a partir d'une key
+	## Input : $oConf, $Key
+	## Ouput : $Value
+	## Usage : my ( $Value ) = get_value_from_conf( $oConf, $Key ) ;
+
+=cut
+## START of SUB
+sub get_value_from_conf {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $oConf, $Key ) = @_ ;
+
+    my $Value = undef ;
+
+    if ( defined $oConf ) {
+    	if ( defined $oConf->{$Key} ) {
+    		$Value = $oConf->{$Key} ;
+    	}
+    }
+    else {
+    	croak "Can't manage value with undefined object\n" ;
+    }
+    return($Value) ;
+}
+## END of SUB
+
+=head2 METHOD get_value_from_conf
+
+	## Description : permet de retourner une valeur du hash de conf a partir d'une key
+	## Input : $oConf, $Key
+	## Ouput : $Value
+	## Usage : my ( $Value ) = get_value_from_conf( $oConf, $Key ) ;
+
+=cut
+## START of SUB
+sub split_value_from_conf {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $oConf, $Key, $sep ) = @_ ;
+
+    my $value = undef ;
+    my @values = () ;
+
+    if ( defined $oConf ) {
+    	if ( defined $oConf->{$Key} ) {
+    		$value = $oConf->{$Key} ;
+    		@values = split ( /$sep/, $value) ;
+    	}
+    }
+    else {
+    	croak "Can't manage value with undefined object\n" ;
+    }
+    return(\@values) ;
+}
+## END of SUB
+
+
+=head2 METHOD check_path_and_file
+
+	## Description : permet de verifier les path et la presence des exe decrits dans le file conf. Bloque le script en cas de probleme
+	## Input : $oConfs
+	## Ouput : NA
+	## Usage : &get_value_from_conf( $oConf ) ;
+
+=cut
+## START of SUB
+sub check_path_and_file {
+
+	my $self = shift ;
+	my ( $oConfs ) = @_ ;
+
+	foreach my $conf ( keys %{ $oConfs } ) {
+		if ( $conf =~ /^FILE/ ) {
+			if ( -e $oConfs->{$conf} ) {
+				if ( -s $oConfs->{$conf} ) { next ; }
+				else { carp "[Warning] : The size of file $oConfs->{$conf} is null\n" ; }
+			}
+			else {
+					carp "[Warning] : The file $oConfs->{$conf} doesn't exist\n" ;
+			}
+		}
+		elsif ( $conf =~ /^PATH/ ) {
+			if ( -d $oConfs->{$conf} ) { next ; }
+			else { carp "[Warning] :  The dir $oConfs->{$conf} doesn't exist\n" ;	}
+		}
+		else { 	next ; 	}
+	}
+	return ;
+}
+## END of SUB
+
+1 ;
+
+
+__END__
+
+=head1 SUPPORT
+
+You can find documentation for this module with the perldoc command.
+
+ perldoc conf.pm
+
+
+=head1 Exports
+
+=over 4
+
+=item :ALL is as_conf get_value_from_conf
+
+=back
+
+=head1 AUTHOR
+
+Franck Giacomoni E<lt>franck.giacomoni@clermont.inra.frE<gt>
+
+=head1 LICENSE
+
+This program is free software; you can redistribute it and/or modify it under the same terms as Perl itself.
+
+=head1 VERSION
+
+version 1 : 10 / 02 / 2013
+
+version 2 : ??
+
+=cut
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/lib/csv.pm	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +1,285 @@
+package lib::csv ;
+
+use strict;
+use warnings ;
+use Exporter ;
+use Carp ;
+
+use Text::CSV ;
+
+use Data::Dumper ;
+
+use vars qw($VERSION @ISA @EXPORT %EXPORT_TAGS);
+
+our $VERSION = "1.0";
+our @ISA = qw(Exporter);
+our @EXPORT = qw( get_csv_object get_value_from_csv get_value_from_csv_multi_header );
+our %EXPORT_TAGS = ( ALL => [qw( get_csv_object get_value_from_csv get_value_from_csv_multi_header )] );
+
+=head1 NAME
+
+My::Module - An example module
+
+=head1 SYNOPSIS
+
+    use My::Module;
+    my $object = My::Module->new();
+    print $object->as_string;
+
+=head1 DESCRIPTION
+
+This module does not really exist, it
+was made for the sole purpose of
+demonstrating how POD works.
+
+=head1 METHODS
+
+Methods are :
+
+=head2 METHOD new
+
+	## Description : new
+	## Input : $self
+	## Ouput : bless $self ;
+	## Usage : new() ;
+
+=cut
+
+sub new {
+    ## Variables
+    my $self={};
+    bless($self) ;
+    return $self ;
+}
+### END of SUB
+
+=head2 METHOD get_csv_object
+
+	## Description : builds a csv object and etablishes format
+	## Input : $separator
+	## Output : $csv
+	## Usage : my ( $csv ) = get_csv_object( $separator ) ;
+
+=cut
+## START of SUB
+sub get_csv_object {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $separator ) = @_ ;
+
+#    my $csv = Text::CSV->new({'sep_char' => "$separator"});
+    my $csv = Text::CSV->new ( {'sep_char' => "$separator", binary => 1,  } )  # should set binary attribute.
+    	or die "Cannot use CSV: ".Text::CSV->error_diag ();
+
+    return($csv) ;
+}
+## END of SUB
+
+=head2 METHOD get_value_from_csv
+
+	## Description : extract a targeted column in a csv file
+	## Input : $csv, $file, $column, $is_header
+	## Output : $value
+	## Usage : my ( $value ) = get_value_from_csv( $csv, $file, $column, $is_header ) ;
+
+=cut
+## START of SUB
+sub get_value_from_csv {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $csv, $file, $column, $is_header ) = @_ ;
+
+    my @value = () ;
+
+    ## Adapte the number of the colunm : (nb of column to position in array)
+	$column = $column - 1 ;
+
+    open (CSV, "<", $file) or die $! ;
+
+	my $line = 0 ;
+
+	while (<CSV>) {
+		$line++ ;
+	    chomp $_ ;
+		# file has a header
+		if ( defined $is_header ) { if ($line == 1) { next ; } }
+		# parsing the targeted column
+	    if ( $csv->parse($_) ) {
+	        my @columns = $csv->fields();
+	        push ( @value, $columns[$column] ) ;
+	    }
+	    else {
+	        my $err = $csv->error_input;
+	        die "Failed to parse line: $err";
+	    }
+	}
+	close CSV;
+    return(\@value) ;
+}
+## END of SUB
+
+=head2 METHOD get_value_from_csv_multi_header
+
+	## Description : extract a targeted column in a csv file
+	## Input : $csv, $file, $column, $is_header, $nb_header
+	## Output : $value
+	## Usage : my ( $value ) = get_value_from_csv_multi_header( $csv, $file, $column, $is_header, $nb_header ) ;
+
+=cut
+## START of SUB
+sub get_value_from_csv_multi_header {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $csv, $file, $column, $is_header, $nb_header ) = @_ ;
+
+    my @value = () ;
+
+    ## Adapte the number of the colunm : (nb of column to position in array)
+	$column = $column - 1 ;
+
+    open (CSV, "<", $file) or die $! ;
+
+	my $line = 0 ;
+
+	while (<CSV>) {
+		$line++ ;
+	    chomp $_ ;
+		# file has a header
+		if ( defined $is_header and $is_header eq 'yes') { if ($line <= $nb_header) { next ; } }
+		# parsing the targeted column
+	    if ( $csv->parse($_) ) {
+	        my @columns = $csv->fields();
+	        my $value = $columns[$column] ;
+	        $value =~s/\r|\n// ;
+	        push ( @value,  $value ) ;
+	    }
+	    else {
+	        my $err = $csv->error_input;
+	        die "Failed to parse line: $err";
+	    }
+	}
+	close CSV;
+    return(\@value) ;
+}
+## END of SUB
+
+=head2 METHOD parse_csv_object
+
+	## Description : parse_all csv object and return a array of rows
+	## Input : $csv, $file
+	## Output : $csv_matrix
+	## Usage : my ( $csv_matrix ) = parse_csv_object( $csv, $file ) ;
+
+=cut
+## START of SUB
+sub parse_csv_object {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $csv, $file ) = @_ ;
+
+    my @csv_matrix = () ;
+
+	open my $fh, "<:encoding(utf8)", $$file or die "Can't open csv file $$file: $!";
+
+	while ( my $row = $csv->getline( $fh ) ) {
+	    push @csv_matrix, $row;
+	}
+	$csv->eof or $csv->error_diag();
+	close $fh;
+
+    return(\@csv_matrix) ;
+}
+## END of SUB
+
+=head2 METHOD parse_allcsv_object
+
+	## Description : parse_all csv object and return a array of rows with or without header
+	## Input : $csv, $file, $keep_header
+	## Output : $csv_matrix
+	## Usage : my ( $csv_matrix ) = parse_csv_object( $csv, $file, $keep_header ) ;
+
+=cut
+## START of SUB
+sub parse_allcsv_object {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $csv, $file, $keep_header ) = @_ ;
+
+    my @csv_matrix = () ;
+    my $line = 1 ;
+
+	open my $fh, "<:encoding(utf8)", $$file or die "Can't open csv file $$file: $!";
+
+	while ( my $row = $csv->getline( $fh ) ) {
+		if ( ( $keep_header eq 'n' )  and ($line == 1) ) {  }
+		else { push @csv_matrix, $row; }
+	    $line ++ ;
+	}
+	my $status = $csv->eof or $csv->error_diag();
+	close $fh;
+
+    return(\@csv_matrix, $status) ;
+}
+## END of SUB
+
+
+=head2 METHOD write_csv_from_arrays
+
+	## Description : write a csv file from list of rows
+	## Input : $csv, $file_name, $rows
+	## Output : $csv_file
+	## Usage : my ( $csv_file ) = write_csv_from_arrays( $csv, $file_name, $rows ) ;
+
+=cut
+## START of SUB
+sub write_csv_from_arrays {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $csv, $file_name, $rows ) = @_ ;
+
+    my $fh = undef ;
+    $csv->eol ("\n"); ##  end-of-line string to add to rows
+    $csv->quote_char(undef) ;
+    open $fh, ">:encoding(utf8)", "$file_name" or die "$file_name: $!";
+
+	my $status = $csv->print ($fh, $_) for @{$rows};
+	close $fh or die "$file_name: $!";
+
+    return(\$file_name) ;
+}
+## END of SUB
+
+1 ;
+
+
+__END__
+
+=head1 SUPPORT
+
+You can find documentation for this module with the perldoc command.
+
+ perldoc csv.pm
+
+=head1 Exports
+
+=over 4
+
+=item :ALL is get_csv_object, get_value_from_csv
+
+=back
+
+=head1 AUTHOR
+
+Franck Giacomoni E<lt>franck.giacomoni@clermont.inra.frE<gt>
+
+=head1 LICENSE
+
+This program is free software; you can redistribute it and/or modify it under the same terms as Perl itself.
+
+=head1 VERSION
+
+version 1 : 23 / 10 / 2013
+
+version 2 : ??
+
+=cut
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/lib/mapper.pm	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +1,899 @@
+package lib::mapper ;
+
+use strict;
+use warnings ;
+use Exporter ;
+use Carp ;
+
+use Data::Dumper ;
+
+use vars qw($VERSION @ISA @EXPORT %EXPORT_TAGS);
+
+our $VERSION = "1.0";
+our @ISA = qw(Exporter);
+our @EXPORT = qw( add_min_max_for_pcgroup_res get_massbank_records_by_chunk compute_ids_from_pcgroups_res filter_pcgroup_res get_pcgroup_list get_pcgroups set_massbank_matrix_object add_massbank_matrix_to_input_matrix map_pc_to_generic_json set_html_tbody_object add_mz_to_tbody_object add_entries_to_tbody_object);
+our %EXPORT_TAGS = ( ALL => [qw( add_min_max_for_pcgroup_res get_massbank_records_by_chunk compute_ids_from_pcgroups_res filter_pcgroup_res get_pcgroup_list get_pcgroups set_massbank_matrix_object add_massbank_matrix_to_input_matrix map_pc_to_generic_json set_html_tbody_object add_mz_to_tbody_object add_entries_to_tbody_object)] );
+
+=head1 NAME
+
+My::Module - An example module
+
+=head1 SYNOPSIS
+
+    use My::Module;
+    my $object = My::Module->new();
+    print $object->as_string;
+
+=head1 DESCRIPTION
+
+This module does not really exist, it
+was made for the sole purpose of
+demonstrating how POD works.
+
+=head1 METHODS
+
+Methods are :
+
+=head2 METHOD new
+
+	## Description : new
+	## Input : $self
+	## Ouput : bless $self ;
+	## Usage : new() ;
+
+=cut
+
+sub new {
+    ## Variables
+    my $self={};
+    bless($self) ;
+    return $self ;
+}
+### END of SUB
+
+=head2 METHOD get_pcgroups
+
+	## Description : get and prepare pcgroup features (mzs, into, names) from input cvs parser
+	## Input : $pcs, $mzs, $ints, $names
+	## Output : $pcgroups
+	## Usage : my ( $pcgroups ) = get_pcgroups( $pcs, $mzs, $ints, $names ) ;
+
+=cut
+## START of SUB
+sub get_pcgroups {
+    my $self = shift;
+    my ( $pcs, $mzs, $ints ) = @_;
+
+    my %pcgroups = () ;
+    my $i = 0 ;
+
+    ## Warn diff matrix dimension :
+    my $num_pcs = scalar(@{$pcs}) ;
+    my $num_mzs = scalar(@{$mzs}) ;
+    my $num_ints = scalar(@{$ints}) ;
+
+    if ( ($num_pcs == $num_mzs ) and ( $num_mzs == $num_ints ) ) {
+		my @pcs = @{$pcs} ;
+
+    	foreach my $pc (@{$pcs}) {
+
+	    	if ( ! $pcgroups{$pc} ) { $pcgroups{$pc}->{'id'} = $pc ;	$pcgroups{$pc}->{'annotation'} = {} ; $pcgroups{$pc}->{'massbank_ids'} = [] ; }
+
+	    	push (@{$pcgroups{$pc}->{'mzmed'}}, $mzs->[$i]) if ($mzs->[$i]) ; ## map mzs by pcgroup
+
+	    	if ($ints->[$i] > 0 ) { 	push (@{$pcgroups{$pc}->{'into'}}, $ints->[$i])  ; ## map into by pcgroup
+	    	}
+	    	elsif ($ints->[$i] == 0) {
+	    		push (@{$pcgroups{$pc}->{'into'}}, $ints->[$i])  ; ## map into by pcgroup even value is 0
+	    	}
+	    	else {
+	    		warn "Undefined value found in pcgroups array\n" ;
+	    	}
+	    	$i++ ;
+	    }
+    }
+    else {
+    	warn "The different ARRAYS (pcs, mzs, ints) doesn't have the same size : mapping is not possible \n!!"
+    }
+    return (\%pcgroups) ;
+}
+### END of SUB
+
+=head2 METHOD get_pcgroup_list
+
+	## Description : get and prepare unik pcgroup list from input cvs parsed list
+	## Input : $pcs
+	## Output : $list
+	## Usage : my ( $list ) = get_pcgroup_list( $pcs ) ;
+
+=cut
+## START of SUB
+sub get_pcgroup_list {
+	my $self = shift;
+    my ( $pcs ) = @_;
+
+    my @pcgroup_list = () ;
+    my $i = 0 ;
+
+    my %hash = map { $_, 1 } @{$pcs} ;
+ 	@pcgroup_list = keys %hash;
+ 	@pcgroup_list = sort { $a <=> $b } @pcgroup_list ;
+
+	return (\@pcgroup_list) ;
+}
+
+### END of SUB
+
+
+=head2 METHOD filter_pcgroup_res
+
+	## Description : This method filter the results returned by massbank with a user defined score threshold
+	## Input : $pcgroups, $threshold
+	## Output : $pcgroups
+	## Usage : my ( $pcgroups ) = filter_pcgroup_res ( $pcgroups, $threshold ) ;
+
+=cut
+## START of SUB
+sub filter_pcgroup_res {
+    ## Retrieve Values
+    my $self = shift ;
+    my ( $pcgroups, $threshold ) = @_ ;
+
+    my %temp = () ;
+
+    if (!defined $threshold) {
+    	$threshold = 0.5 ; ## default value
+    }
+
+	if ( (defined $pcgroups) and (defined $threshold) ) {
+		%temp = %{$pcgroups} ;
+
+		foreach my $pc (keys %temp) {
+
+			if ( $temp{$pc}{'annotation'}{'num_res'} > 0 ) {
+					my @filtered_annot = reverse(grep { $_->{'score'} >= $threshold if ($_->{'score'})  } @{$temp{$pc}{'annotation'}{'res'}}) ;
+					my $new_num_res = scalar (@filtered_annot) ;
+					my @ids = () ;
+					foreach (@filtered_annot) { push (@ids, $_->{'id'} ) }
+					$temp{$pc}{'annotation'}{'res'} =\@filtered_annot ;
+					$temp{$pc}{'annotation'}{'num_res'}  = $new_num_res ;
+					$temp{$pc}{'massbank_ids'} = \@ids ;
+			}
+			else {
+				warn "No result found for this pcgroup $pc\n" ;
+			}
+		}
+	} ## End IF
+	else {
+		warn "No pcgroup and threshold defined\n" ;
+	}
+    return (\%temp) ;
+}
+### END of SUB
+
+=head2 METHOD add_min_max_for_pcgroup_res
+
+	## Description : This method add min / max value for each mzmed contained in pcgroup
+	## Input : $pcgroups
+	## Output : $pcgroups
+	## Usage : my ( $pcgroups ) = add_min_max_for_pcgroup_res ( $pcgroups ) ;
+
+=cut
+## START of SUB
+sub add_min_max_for_pcgroup_res {
+    ## Retrieve Values
+    my $self = shift ;
+    my ( $pcgroups, $delta ) = @_ ;
+
+    my %temp = () ;
+
+    if (!defined $delta) {
+    	$delta = 0.01 ; ## default value
+    }
+
+	if ( defined $pcgroups) {
+		%temp = %{$pcgroups} ;
+
+		foreach my $pc (keys %temp) {
+			my %mz_intervales = () ;
+			if ( $temp{$pc}{'mzmed'} ) {
+				my @temp = @{$temp{$pc}{'mzmed'}} ;
+				foreach my $mz (@temp) {
+					my ($min, $max) = lib::mapper::new->min_and_max_from_double_with_delta($mz, 'Da', $delta);
+					$mz_intervales{$mz} = {'min' => $min, 'max' => $max } ;
+				}
+			}
+			else {
+				warn "No mzmed found for this pcgroup\n" ;
+			}
+			$temp{$pc}{'intervales'} = \%mz_intervales ;
+
+		}
+	} ## End IF
+	else {
+		warn "No pcgroup and threshold defined\n" ;
+	}
+    return (\%temp) ;
+}
+### END of SUB
+
+
+
+=head2 METHOD min_and_max_from_double_with_delta
+
+	## Description : returns the minimum and maximum double according to the delta
+	## Input : \$double, \$delta_type, \$delta
+	## Output : \$min, \$max
+	## Usage : ($min, $max)= min_and_max_from_double_with_delta($double, $delta_type, $mz_delta) ;
+
+=cut
+## START of SUB
+sub min_and_max_from_double_with_delta {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $double, $delta_type, $delta ) = @_ ;
+    my ( $min, $max ) = ( undef, undef ) ;
+
+	if ($delta_type eq 'ppm'){
+		$min = $double - ($delta * 10**-6 * $double);
+		$max = $double + ($delta * 10**-6 * $double) + 0.0000000001; ## it's to included the maximum value in the search
+	}
+	elsif ($delta_type eq 'Da'){
+		$min = $double - $delta;
+		$max = $double + $delta + 0.0000000001; ## it's to included the maximum value in the search
+	}
+	else {	croak "The double delta type '$delta_type' isn't a valid type !\n" ;	}
+
+    return($min, $max) ;
+}
+## END of SUB
+
+
+=head2 METHOD compute_ids_from_pcgroups_res
+
+	## Description : get all ids returned by massbank with sent queries and keep only unique ones.
+	## Input : $pcgroups
+	## Output : $unique_ids
+	## Usage : my ( $unique_ids ) = compute_ids_from_pcgroups_res ( $pcgroups ) ;
+
+=cut
+## START of SUB
+sub compute_ids_from_pcgroups_res {
+    ## Retrieve Values
+    my $self = shift ;
+    my ( $pcgroups ) = @_;
+    my ( @ids, @unique ) = ( (), () ) ;
+
+    if ( defined $pcgroups ) {
+
+		foreach my $pc ( keys %{$pcgroups} ) {
+			if ( $pcgroups->{$pc}{'massbank_ids'} ) {
+				push (@ids , @{ $pcgroups->{$pc}{'massbank_ids'} } ) ;
+			}
+		}
+
+		if ( ( scalar (@ids) ) > 0 ) {
+#			print Dumper @ids ;
+			@unique = do { my %seen; grep { !$seen{$_}++ if (defined $_) } @ids };
+			@unique = sort { $a cmp $b } @unique;
+		}
+		else {
+			@unique = () ;
+		}
+
+
+	}
+    return (\@unique) ;
+}
+### END of SUB
+
+
+=head2 METHOD get_massbank_records_by_chunk
+
+	## Description : get massbank records from a complete list but send queries chunk by chunk.
+	## Input : $ids, $chunk_size
+	## Output : $records
+	## Usage : my ( $records ) = get_massbank_records_by_chunk ( $ids, $chunk_size ) ;
+
+=cut
+## START of SUB
+sub get_massbank_records_by_chunk {
+    ## Retrieve Values
+    my $self = shift ;
+    my ( $server, $ids, $chunk_size ) = @_;
+    my ( @records, @sent_ids ) = ( (), () ) ;
+
+    my $current = 0 ;
+    my $pos = 1 ;
+    my @temp_ids = () ;
+
+    my $num_ids = scalar(@{$ids}) ;
+#    print "The number of given massbank ids is: $num_ids\n" ;
+
+    foreach my $id (@{$ids}) {
+    	$current++ ;
+#    	print "$id - - $current/$num_ids) - - $pos \n" ;
+
+    	if (  ($current == $num_ids) or ($pos == $chunk_size)  ) {
+#    		print "Querying Massbank with...\n" ;
+    		push (@temp_ids, $id) ;
+    		## send query
+    		my $omassbank = lib::massbank_api->new() ;
+			my ($osoap) = $omassbank->selectMassBank($server) ;
+			my ($records) = $omassbank->getRecordInfo($osoap, \@temp_ids) ;
+			push (@records, @{$records}) ;
+
+    		@temp_ids = () ;
+    		$pos = 0 ;
+    	}
+    	elsif ($pos < $chunk_size) {
+#    		print "store...\n";
+    		push (@temp_ids, $id) ;
+    		$pos ++ ;
+    	}
+    	else {
+    		warn "Something goes wrong : out of range\n"
+    	}
+
+
+    }
+    my $num_records = scalar(@records) ;
+#    print "The number of received massbank records is: $num_records\n" ;
+    return (\@records) ;
+}
+### END of SUB
+
+=head2 METHOD set_massbank_matrix_object
+
+	## Description : build the massbank_row under its ref form
+	## Input : $header, $init_pcs, $init_mzs, $pcgroups, $records
+	## Output : $massbank_matrix
+	## Usage : my ( $massbank_matrix ) = set_lm_matrix_object( $header, $init_pcs, $init_mzs, $pcgroups, $records ) ;
+
+=cut
+## START of SUB
+sub set_massbank_matrix_object {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $header, $init_pcs, $init_mzs, $pcgroups, $records ) = @_ ;
+    my @massbank_matrix = () ;
+
+	my $current_pos = 0 ;
+
+    ## format massbank(score::name::mz::formula::adduct::id)
+    if ( defined $header ) {
+    	$header .= '(score::name::mz::formula::adduct::id)' ;
+    	my @headers = () ;
+    	push @headers, $header ;
+    	push @massbank_matrix, \@headers ;
+    }
+
+	## foreach mz of the input file
+	foreach my $mz (@{$init_mzs}) {
+
+		my $nb_ids = 0 ;
+		my @ids = () ;
+
+		my $pc = $init_pcs->[$current_pos] ; ## get the rigth pcgroup with maz postion in list
+#		print "---> Current PCGROUP is $pc\n" ;
+		if ( $pcgroups->{$pc}{'enrich_annotation'}{$mz} ) {
+			## get record_ids
+			my @massbank_ids = @{ $pcgroups->{$pc}{'enrich_annotation'}{$mz} } ; ## get validated ids relative to one mz
+			$nb_ids = scalar (@massbank_ids) ;
+#			print "- - - NB RECORDS FOR MZ $mz = $nb_ids - - STATUS => \t" ;
+			my $massbank_ids_string = undef ;
+			## manage empty array
+			if (!defined $nb_ids) { carp "The number of massbank ids is not defined\n" ; }
+			elsif ( $nb_ids > 0 ) {
+				## get data from records and init_annotation
+				my $index_entries = 0 ;
+				foreach my $record_id (@massbank_ids) {
+					my $massbank_name = $records->{$record_id}{names}[0] ;
+		    		my $massbank_id = $record_id  ;
+		    		my $massbank_formula = $records->{$record_id}{formula} ;
+		    		my $massbank_cpd_mz = $records->{$record_id}{exact_mz}  ;
+		    		my $massbank_adduct = $records->{$record_id}{precursor_type}  ;
+		    		my $massbank_score = 0 ;
+
+		    		## getting the score
+		    		my @filtered_records= @{ $pcgroups->{$pc}{'annotation'}{res} } ;
+		    		foreach my $record (@filtered_records) {
+		    			if ($record->{id} eq $massbank_id ) {
+		    				$massbank_score = $record->{score} ;
+		    				last ;
+		    			}
+		    			else {
+		    				next ;
+		    			}
+		    		}
+
+			    	## METLIN data display model
+			   		## entry1= ENTRY_DELTA::ENTRY_ENTRY_NAME::ENTRY_CPD_MZ::ENTRY_FORMULA::ENTRY_ADDUCT::ENTRY_ENTRY_ID | entry2=VAR1::VAR2::VAR3::VAR4|...
+			   		my $massbank_id_string = $massbank_score.'::['."$massbank_name".']::'.$massbank_cpd_mz.'::'.$massbank_formula.'::['.$massbank_adduct.']::'.$massbank_id ;
+
+			   		# manage final pipe
+			   		if ($index_entries < $nb_ids-1 ) { 	$massbank_ids_string .= $massbank_id_string.' | ' ; }
+			   		else { 						   			$massbank_ids_string .= $massbank_id_string ; 	}
+			   		$index_entries++;
+				}
+			}
+			elsif ( $nb_ids == 0 ) { $massbank_ids_string = 'NONE' ; }
+			else {
+				$massbank_ids_string = 'NONE' ;
+			}
+#			print "$massbank_ids_string\n" ;
+			push (@ids, $massbank_ids_string) ;
+		} ## End if
+		else {
+			next;
+		}
+		$current_pos++ ;
+
+		push (@massbank_matrix, \@ids) ;
+	} ## End foreach mz
+#	print "* * * * Start of the MATRIX: * * * *\n" ;
+#    print Dumper @massbank_matrix ;
+#    print "* * * * END of the MATRIX * * * *\n" ;
+    return(\@massbank_matrix) ;
+}
+## END of SUB
+
+=head2 METHOD add_massbank_matrix_to_input_matrix
+
+	## Description : build a full matrix (input + lm column)
+	## Input : $input_matrix_object, $massbank_matrix_object
+	## Output : $output_matrix_object
+	## Usage : my ( $output_matrix_object ) = add_massbank_matrix_to_input_matrix( $input_matrix_object, $massbank_matrix_object ) ;
+
+=cut
+## START of SUB
+sub add_massbank_matrix_to_input_matrix {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $input_matrix_object, $massbank_matrix_object ) = @_ ;
+
+    my @output_matrix_object = () ;
+    my $index_row = 0 ;
+
+    foreach my $row ( @{$input_matrix_object} ) {
+    	my @init_row = @{$row} ;
+
+    	if ( $massbank_matrix_object->[$index_row] ) {
+    		my $dim = scalar(@{$massbank_matrix_object->[$index_row]}) ;
+
+    		if ($dim > 1) { warn "the add method can't manage more than one column\n" ;}
+    		my $lm_col =  $massbank_matrix_object->[$index_row][$dim-1] ;
+
+   		 	push (@init_row, $lm_col) ;
+	    	$index_row++ ;
+    	}
+    	push (@output_matrix_object, \@init_row) ;
+    }
+    return(\@output_matrix_object) ;
+}
+## END of SUB
+
+=head2 METHOD map_res_to_generic_json
+
+	## Description : build json structure with all massbank results
+	## Input : $mzs, $pcs, $pcgroups_results
+	## Output : $json_scalar
+	## Usage : my ( $json_scalar ) = add_massbank_matrix_to_input_matrix( $mzs, $pcs, $pcgroups_results ) ;
+
+=cut
+## START of SUB
+sub map_pc_to_generic_json {
+    my $self = shift;
+    my ( $pcs, $pcgroups, $records ) = @_ ;
+
+#    print Dumper $pcgroups ;
+#    print Dumper $records ;
+
+    ## JSON DESIGN
+	my %JSON = (
+		QUERY => {},
+		PARAM => {},
+		TYPE => {}
+	) ;
+
+	my %oEntry = (
+		mzmed => undef,
+		into  => undef,
+		mzmin => undef,
+		mzmax => undef,
+		pcgroup => undef,
+		num_res => undef,
+		RECORDS => undef,
+	) ;
+
+
+	my %oRecord = (
+		id  => undef,
+		exact_mz  => undef,
+		score  => undef,
+		formula => undef,
+		inchi => undef,
+		ms_type => undef,
+		precursor_type => undef,
+		instrument_type => undef,
+		name => undef,
+		peaks => undef,
+	) ;
+
+
+
+    foreach my $pc (@{$pcs}) {
+
+    	my $pc_res = {} ;
+    	my $num_res = undef ;
+
+    	if ($pcgroups->{$pc}) {
+			my $pos = 0 ;
+			## foreach mz of the pcgroup
+			foreach my $mz (@{ $pcgroups->{$pc}{mzmed} } ) {
+
+				my %entry = %oEntry ;
+				##
+				if ( defined $mz ) 								{	$entry{mzmed} = $mz ; }
+				if ( $pcgroups->{$pc}{intervales}{$mz} ) 		{	$entry{mzmin} = $pcgroups->{$pc}{intervales}{$mz}{min} ; }
+				if ( $pcgroups->{$pc}{intervales}{$mz} ) 		{	$entry{mzmax} = $pcgroups->{$pc}{intervales}{$mz}{max} ; }
+				if ( $pcgroups->{$pc}{into}[$pos] )	 			{	$entry{into} = $pcgroups->{$pc}{into}[$pos] ; }
+				if ( defined $pc ) 								{	$entry{pcgroup} = $pc ; }
+				## get RECORDS
+				if ( $pcgroups->{$pc}{enrich_annotation}{$mz} ) 	{
+
+					my @recs = @{ $pcgroups->{$pc}{enrich_annotation}{$mz} } ;
+					$entry{num_res} = scalar(@recs) ;
+
+					foreach my $recId (@recs) {
+
+						my %record = %oRecord ;
+						if ( $records->{$recId} ) 					{ 	$record{id} = $recId ; }
+						if ( $records->{$recId}{exact_mz} ) 		{ 	$record{exact_mz} = $records->{$recId}{exact_mz} ; }
+						if ( $records->{$recId}{formula} ) 			{ 	$record{formula} = $records->{$recId}{formula} ; }
+						if ( $records->{$recId}{ms_type} ) 			{ 	$record{ms_type} = $records->{$recId}{ms_type} ; }
+						if ( $records->{$recId}{precursor_type} ) 	{ 	$record{precursor_type} = $records->{$recId}{precursor_type} ; }
+						if ( $records->{$recId}{instrument_type} ) 	{ 	$record{instrument_type} = $records->{$recId}{instrument_type} ; }
+						if ( $records->{$recId}{names} ) 			{ 	$record{name} = $records->{$recId}{names}[0] ; }
+						if ( $records->{$recId}{inchi} ) 			{ 	$record{inchi} = $records->{$recId}{inchi} ; }
+						## peaks TODO...
+
+						## Score / BIG SHIT /
+						foreach my $record (@{ $pcgroups->{$pc}{'annotation'}{res} }) {
+			    			if ($record->{id} eq $recId ) {
+			    				$record{score} = $record->{score} ;
+			    				last ;
+			    			}
+			    			else {
+			    				next ;
+			    			}
+			    		} ## foreach record - - - for score
+						$entry{RECORDS}{$recId} = \%record ;
+					} ## foreach recId
+				} ## end IF
+
+				$JSON{QUERY}{$mz} = \%entry ;
+				$pos ++ ;
+			} ## End FOREACH MZ
+    	}
+    	else {
+    		warn "The pc group $pc doesn't exist in results !" ;
+    	}
+    }
+#    print Dumper %JSON ;
+	return(\%JSON) ;
+}
+## END of SUB
+
+
+=head2 METHOD mapGroupsWithRecords
+
+	## Description : map records with pcgroups mz to adjust massbank id annotations
+	## Input : $pcgroups, $records
+	## Output : $pcgroups
+	## Usage : my ( $var4 ) = mapGroupsWithRecords ( $$pcgroups, $records ) ;
+
+=cut
+## START of SUB
+sub mapGroupsWithRecords {
+    ## Retrieve Values
+    my $self = shift ;
+    my ( $pcgroups, $records ) = @_;
+
+    my %temp = () ;
+    my (%intervales, @annotation_ids) = ( (), ()  ) ;
+
+    if ( ( defined $pcgroups ) and ( defined $records )  ) {
+
+		%temp = %{$pcgroups} ;
+		my %unik_real_ids = () ;
+		my @real_ids = () ;
+
+		foreach my $pc (keys %temp) {
+
+			if ( $temp{$pc}{'intervales'} ) { %intervales = %{$temp{$pc}{'intervales'}} ; }
+			else { warn "Cant't find any intervale values\n" ; }
+			if ( $temp{$pc}{'massbank_ids'} ) { @annotation_ids = @{$temp{$pc}{'massbank_ids'}} ; }
+			else { warn "Cant't find any massbank id values\n" ; }
+
+#			print Dumper %intervales;
+#			print Dumper @annotation_ids ;
+
+			## map with intervales
+			foreach my $mz (keys %intervales) {
+				my @filteredIds = () ;
+				my ( $min, $max ) = ( $intervales{$mz}{'min'}, $intervales{$mz}{'max'} ) ;
+
+				foreach my $id (@annotation_ids) {
+#					print "Analyse mzs of id: $id...\n" ;
+					if ( (defined $id) and ( $records->{$id}) ) {
+
+						my %currentRecord = %{$records->{$id}} ;
+
+						if (scalar @{$currentRecord{'peaks'} } > 0 ) {
+							##
+							foreach my $peak_mz (@{ $currentRecord{'peaks'} } ) {
+								if ($peak_mz) {
+									my $record_mz = $peak_mz->{'mz'} ;
+									if ( ($record_mz > $min ) and ($record_mz < $max) ){
+
+										if (!exists $unik_real_ids{$id}) {
+											$unik_real_ids{$id} = 1 ;
+											push (@filteredIds, $id) ;
+		#									print "$mz - - $id\n" ;
+										}
+
+
+									}
+									else {
+										next ;
+									}
+								}
+								else {
+									warn "The mz field is not defined\n" ;
+								}
+							} ## foreach
+						}
+						else {
+							warn "The record ($id) has no peak\n" ;
+						}
+					}
+					else {
+						if (defined $id) {
+							warn "The id $id seems to be not present in getting records\n" ;
+						}
+						else {
+							warn "This catched id seems to be undef in getting records\n" ;
+						}
+
+						next ;
+					}
+				} ## end foreach
+				## to avoid multiple ids
+#				foreach my $id (keys %unik_real_ids) {
+#					push(@real_ids, $id) ;
+#				}
+				%unik_real_ids = () ;
+#				my @temp = @real_ids ;
+				my @temp = @filteredIds ;
+				$temp{$pc}{'enrich_annotation'}{$mz} = \@temp ;
+				@real_ids = () ;
+				@filteredIds = () ;
+			} ## End foreach mz
+			@annotation_ids = () ;
+		} ## End foreach pc
+    }
+    else {
+    	warn"Can't find record or pcgroup data\n" ;
+    }
+
+    return (\%temp) ;
+}
+### END of SUB
+
+=head2 METHOD set_html_tbody_object
+
+	## Description : initializes and build the tbody object (perl array) needed to html template
+	## Input : $nb_pages, $nb_items_per_page
+	## Output : $tbody_object
+	## Usage : my ( $tbody_object ) = set_html_tbody_object($nb_pages, $nb_items_per_page) ;
+
+=cut
+## START of SUB
+sub set_html_tbody_object {
+	my $self = shift ;
+    my ( $nb_pages, $nb_items_per_page ) = @_ ;
+
+	my ( @tbody_object ) = ( ) ;
+
+	for ( my $i = 1 ; $i <= $nb_pages ; $i++ ) {
+
+	    my %pages = (
+	    	# tbody feature
+	    	PAGE_NB => $i,
+	    	MASSES => [], ## end MASSES
+	    ) ; ## end TBODY N
+	    push (@tbody_object, \%pages) ;
+	}
+    return(\@tbody_object) ;
+}
+## END of SUB
+
+=head2 METHOD add_mz_to_tbody_object
+
+	## Description : initializes and build the mz object (perl array) needed to html template
+	## Input : $tbody_object, $nb_items_per_page, $mz_list
+	## Output : $tbody_object
+	## Usage : my ( $tbody_object ) = add_mz_to_tbody_object( $tbody_object, $nb_items_per_page, $mz_list ) ;
+
+=cut
+## START of SUB
+sub add_mz_to_tbody_object {
+	my $self = shift ;
+    my ( $tbody_object, $nb_items_per_page, $mz_list, $json ) = @_ ;
+
+	my ( $current_page, $mz_index ) = ( 0, 0 ) ;
+
+	foreach my $page ( @{$tbody_object} ) {
+
+		my @colors = ('white', 'green') ;
+		my ( $current_index, , $icolor ) = ( 0, 0 ) ;
+
+		for ( my $i = 1 ; $i <= $nb_items_per_page ; $i++ ) {
+			#
+			if ( $current_index > $nb_items_per_page ) { ## manage exact mz per html page
+				$current_index = 0 ;
+				last ; ##
+			}
+			else {
+				$current_index++ ;
+				if ( $icolor > 1 ) { $icolor = 0 ; }
+
+				if ( exists $mz_list->[$mz_index]  ) {
+
+					my %mz = (
+						# mass feature
+						MASSES_ID_QUERY => "mz_0".sprintf("%04s", $mz_index+1 ) ,
+						MASSES_MZ_QUERY => $mz_list->[$mz_index],
+						MASSES_PCGROUP_QUERY => $json->{QUERY}{ $mz_list->[$mz_index] }{pcgroup} ,
+						MZ_COLOR => $colors[$icolor],
+						MASSES_NB => $mz_index+1,
+						ENTRIES => [] ,
+					) ;
+					push ( @{ $tbody_object->[$current_page]{MASSES} }, \%mz ) ;
+					# Html attr for mass
+					$icolor++ ;
+				}
+			}
+			$mz_index++ ;
+		} ## foreach mz
+
+		$current_page++ ;
+	}
+    return($tbody_object) ;
+}
+## END of SUB
+
+=head2 METHOD add_entries_to_tbody_object
+
+	## Description : initializes and build the entries object (perl array) needed to html template
+	## Input : $tbody_object, $nb_items_per_page, $mz_list, $entries
+	## Output : $tbody_object
+	## Usage : my ( $tbody_object ) = add_entries_to_tbody_object( $tbody_object, $nb_items_per_page, $mz_list, $entries ) ;
+
+=cut
+## START of SUB
+sub add_entries_to_tbody_object {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $tbody_object, $nb_items_per_page, $mz_list, $JSON ) = @_ ;
+
+    my $index_page = 0 ;
+    my $index_mz_continous = 0 ;
+
+    foreach my $page (@{$tbody_object}) {
+
+    	my $index_mz = 0 ;
+
+    	foreach my $mz (@{ $tbody_object->[$index_page]{MASSES} }) {
+    		my $index_entry = 0 ;
+    		my $check_noentry = 0 ;
+    		my @toSort = () ;
+
+    		foreach my $record (keys %{ $JSON->{QUERY}{$mz->{MASSES_MZ_QUERY}}{RECORDS} }) {
+    			$check_noentry ++ ;
+
+    				my %entry = (
+		    			ENTRY_COLOR => $tbody_object->[$index_page]{MASSES}[$index_mz]{MZ_COLOR},
+		    			ENTRY_ENTRY_NAME => $JSON->{QUERY}{$mz->{MASSES_MZ_QUERY}}{RECORDS}{$record}{name},
+		   				ENTRY_ENTRY_ID => $JSON->{QUERY}{$mz->{MASSES_MZ_QUERY}}{RECORDS}{$record}{id},
+		   				ENTRY_ENTRY_ID2 => $JSON->{QUERY}{$mz->{MASSES_MZ_QUERY}}{RECORDS}{$record}{id},
+						ENTRY_FORMULA => $JSON->{QUERY}{$mz->{MASSES_MZ_QUERY}}{RECORDS}{$record}{formula},
+						ENTRY_CPD_MZ => $JSON->{QUERY}{$mz->{MASSES_MZ_QUERY}}{RECORDS}{$record}{exact_mz},
+						ENTRY_MS_TYPE => $JSON->{QUERY}{$mz->{MASSES_MZ_QUERY}}{RECORDS}{$record}{ms_type},
+						ENTRY_PRECURSOR_TYPE => $JSON->{QUERY}{$mz->{MASSES_MZ_QUERY}}{RECORDS}{$record}{precursor_type},
+						ENTRY_INSTRUMENT_TYPE => $JSON->{QUERY}{$mz->{MASSES_MZ_QUERY}}{RECORDS}{$record}{instrument_type},
+						ENTRY_SCORE => $JSON->{QUERY}{$mz->{MASSES_MZ_QUERY}}{RECORDS}{$record}{score},
+						ENTRY_ENTRY_INCHI => $JSON->{QUERY}{$mz->{MASSES_MZ_QUERY}}{RECORDS}{$record}{inchi},
+		    		) ;
+	    			push ( @{ $tbody_object->[$index_page]{MASSES}[$index_mz]{ENTRIES} }, \%entry) ;
+
+    			$index_entry++ ;
+    		} ## end foreach record
+    		if ($check_noentry == 0 ) {
+    			my %entry = (
+		    			ENTRY_COLOR => $tbody_object->[$index_page]{MASSES}[$index_mz]{MZ_COLOR},
+		    			ENTRY_ENTRY_NAME  => 'UNKNOWN',
+		   				ENTRY_ENTRY_ID => 'NONE',
+		   				ENTRY_ENTRY_ID2 => '',
+						ENTRY_FORMULA => 'n/a',
+						ENTRY_CPD_MZ => 'n/a',
+						ENTRY_MS_TYPE => 'n/a',
+						ENTRY_PRECURSOR_TYPE => 'n/a',
+						ENTRY_INSTRUMENT_TYPE => 'n/a',
+						ENTRY_SCORE => 0,
+						ENTRY_ENTRY_INCHI => 'n/a',
+		    		) ;
+		    		push ( @{ $tbody_object->[$index_page]{MASSES}[$index_mz]{ENTRIES} }, \%entry) ;
+    		}
+
+    		## sorted by score
+    		my @sorted = () ;
+    		my @temp = @{ $tbody_object->[$index_page]{MASSES}[$index_mz]{ENTRIES} } ;
+    		if (scalar (@temp) > 1 ) { ## for mz without record (only one entry with NA or 0 values)
+    			@sorted = sort {  $b->{ENTRY_SCORE} <=> $a->{ENTRY_SCORE} } @temp;
+    		}
+    		else {
+    			@sorted = @temp;
+    		}
+
+    		$tbody_object->[$index_page]{MASSES}[$index_mz]{ENTRIES} = \@sorted ;
+
+    		$index_mz ++ ;
+    		$index_mz_continous ++ ;
+
+    	} ## End foreach mz
+    	$index_page++ ;
+
+    } ## End foreach page
+#    print Dumper $tbody_object ;
+    return($tbody_object) ;
+}
+## END of SUB
+
+
+
+1 ;
+
+
+__END__
+
+=head1 SUPPORT
+
+You can find documentation for this module with the perldoc command.
+
+ perldoc XXX.pm
+
+=head1 Exports
+
+=over 4
+
+=item :ALL is ...
+
+=back
+
+=head1 AUTHOR
+
+Franck Giacomoni E<lt>franck.giacomoni@clermont.inra.frE<gt>
+
+=head1 LICENSE
+
+This program is free software; you can redistribute it and/or modify it under the same terms as Perl itself.
+
+=head1 VERSION
+
+version 1 : xx / xx / 201x
+
+version 2 : ??
+
+=cut
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/lib/massbank_api.pm	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +1,699 @@
+package lib::massbank_api ;
+
+use strict;
+use warnings ;
+use Exporter ;
+use Carp ;
+
+use Data::Dumper ;
+#use SOAP::Lite +trace => [qw (debug)];
+use SOAP::Lite ;
+
+use vars qw($VERSION @ISA @EXPORT %EXPORT_TAGS);
+
+our $VERSION = "1.0";
+our @ISA = qw(Exporter);
+our @EXPORT = qw( connectMassBankJP connectMassBankDE selectMassBank getInstrumentTypes getRecordInfo searchSpectrum getPeak);
+our %EXPORT_TAGS = ( ALL => [qw( connectMassBankJP connectMassBankDE selectMassBank getInstrumentTypes getRecordInfo searchSpectrum getPeak)] );
+
+
+
+
+=head1 NAME
+
+My::Module - An example module
+
+=head1 SYNOPSIS
+
+    use My::Module;
+    my $object = My::Module->new();
+    print $object->as_string;
+
+=head1 DESCRIPTION
+
+This module does not really exist, it
+was made for the sole purpose of
+demonstrating how POD works.
+
+=head1 METHODS
+
+Methods are :
+
+=head2 METHOD new
+
+	## Description : new
+	## Input : $self
+	## Ouput : bless $self ;
+	## Usage : new() ;
+
+=cut
+
+sub new {
+    ## Variables
+    my $self={};
+    bless($self) ;
+    return $self ;
+}
+### END of SUB
+
+
+=head2 METHOD connectMassBankJP
+
+	## Description : create a soap object throught the webservice japan massbank.
+	## Input : $self
+	## Ouput : $soap ;
+	## Usage : my $soap = connectMassBankJP() ;
+
+=cut
+sub connectMassBankJP() {
+	## Retrieve Values
+    my $self = shift ;
+	my $osoap = SOAP::Lite
+		-> uri('http://api.massbank')
+		-> proxy('http://www.massbank.jp/api/services/MassBankAPI?wsdl', timeout => 100 )
+		-> on_fault(sub { my($soap, $res) = @_;
+         eval { die ref $res ? $res->faultstring : $soap->transport->status, "\n"};
+         return ref $res ? $res : new SOAP::SOM ;
+         });
+
+	return ($osoap);
+}
+### END of SUB
+
+=head2 METHOD connectMassBankDE
+
+	## Description : create a soap object throught the webservice UFZ-DE massbank.
+	## Input : $self
+	## Ouput : $soap ;
+	## Usage : my $soap = connectMassBankDE() ;
+
+=cut
+sub connectMassBankDE() {
+	## Retrieve Values
+    my $self = shift ;
+	my $osoap = SOAP::Lite
+		-> uri('http://api.massbank')
+#		-> proxy('http://massbank.ufz.de/MassBank/api/services/MassBankAPI?wsdl', timeout => 500 )
+		-> proxy('http://massbank.normandata.eu/MassBank/api/services/MassBankAPI?wsdl', timeout => 500 )
+		-> on_fault(sub { my($soap, $res) = @_;
+         eval { die ref $res ? $res->faultstring : $soap->transport->status, "\n"};
+         return ref $res ? $res : new SOAP::SOM ;
+         });
+
+	return ($osoap);
+}
+### END of SUB
+
+=head2 METHOD selectMassBank
+
+	## Description : create a soap object throught a choice of servers like UFZ-DE mirror or JP mirror.
+	## Input : $server
+	## Ouput : $soap ;
+	## Usage : my $soap = selectMassBank($server) ;
+
+=cut
+sub selectMassBank() {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $server ) = @_ ;
+
+    my $osoap = undef ;
+
+    my $ombk = new() ;
+
+    if ( (defined $server ) and ($server eq 'JP') ) {
+    	$osoap = $ombk->connectMassBankJP() ;
+    }
+    elsif ( (defined $server ) and ($server eq 'EU') ){
+    	$osoap = $ombk->connectMassBankDE() ;
+    }
+    elsif ( !defined $server ) {
+    	croak "Can't adress SOAP connexion : undefined MassBank server\n" ;
+    }
+    else {
+    	croak "Can't adress SOAP connexion : unknown MassBank server ($server)\n" ;
+    }
+	return ($osoap);
+}
+### END of SUB
+
+
+
+=head2 METHOD getInstrumentTypes
+
+	## Description : Get a list of the instrument types resistered in MassBank
+	## Input : $soap
+	## Ouput : $res ;
+	## Usage : $res = getInstrumentTypes($soap) ;
+
+=cut
+sub getInstrumentTypes() {
+	## Retrieve Values
+    my $self = shift ;
+    my ($osoap) = @_ ;
+    my @records = () ;
+
+	my $res = $osoap -> getInstrumentTypes ;
+
+	## DETECTING A SOAP FAULT
+	if ($res->fault) { 		@records = $res->faultdetail; }
+	else {					@records = $res->valueof('//return'); }
+
+	return(\@records) ;
+}
+### END of SUB
+
+=head2 METHOD getRecordInfo
+
+	## Description : Get the data of MassBank records specified by Record IDs. A MassBank record includes peak data, analytical conditions and so on).
+	## Input : $osoap, $ids
+	## Ouput : $dats
+	## Usage : $dats = getRecordInfo($osoap, $ids) ;
+
+=cut
+
+sub getRecordInfo() {
+	## Retrieve Values
+    my $self = shift ;
+	my ($osoap, $ids) = @_ ;
+
+	# init in case :
+	my @dats = () ;
+	my $numdats = 0 ;
+
+    if ( defined $ids ) {
+    	my $nb_ids = scalar (@{$ids}) ;
+
+    	if ( $nb_ids > 0 ) {
+
+    		my @ids = @{$ids} ;
+
+			my @params = ( SOAP::Data->name('ids' => @ids  ) );
+
+			my $data = SOAP::Data -> value(@params);
+			my $som = $osoap -> getRecordInfo($data);
+
+		    ## DETECTING A SOAP FAULT OR NOT
+		    if ( $som ) {
+		    	if ($som->fault) {
+		    		carp "\t\t WARN: The query Id is false, MassBank don't find any record\n" ;
+					push( @dats, undef ) ;
+				}
+				else {
+					if (!defined $som->valueof('//info')) {
+						carp "\t\t WARN: The query Id is undef, and MassBank won't find any record\n" ;
+					}
+					elsif ($som->valueof('//info') ne '') { # avoid to fill array with false id returning '' value
+						@dats = $som->valueof('//info');
+					}
+					else {
+						carp "\t\t WARN: The query Id is false, MassBank don't find any record\n" ;
+					}
+	    		}
+		    }
+		    else {
+		    	carp "The som return (from the getRecordInfo method) isn't defined\n" ; }
+    	}
+    	else { carp "Query MZs list is empty, MassBank soap will stop\n" ; }
+    }
+    else { carp "Query MZs list is undef, MassBank soap will stop\n" ; }
+
+    return(\@dats) ;
+}
+
+
+
+
+### END of SUB
+
+=head2 METHOD initRecordObject
+
+	## Description : init a massbank record object from a string
+	## Input : $string
+	## Output : $orecord
+	## Usage : my ( $orecord ) = initRecordObject ( $string ) ;
+
+=cut
+## START of SUB
+sub initRecordObject {
+    ## Retrieve Values
+    my $self = shift ;
+    my ( $string ) = @_;
+    my ( %orecord ) = ( () ) ;
+
+    if (defined $string) {
+    	my $pkcheck = 0 ;
+    	my (@mzs, @int, @relint) = ( (), (), () ) ;
+    	my @features = split(/\n/, $string) ;
+
+    	foreach (@features) {
+    		## for all key:value
+    		## todo : known issue with "COMMENT" part (wrong split)
+    		if ($_ =~ /(.+):(.+)/) {
+    			my ($key, $string)  = ($1, $2 );
+    			$string =~ s/^\s+|\s+$//g;
+    			$orecord{$key} = $string ;
+    			if ($key =~/^PK\$PEAK/) {
+    				$pkcheck = 1 ;
+    				(@mzs, @int, @relint) = ( (), (), () ) ;
+    			}
+    		}
+    		elsif ($pkcheck == 1) {
+    			## case 01 : m/z int. rel.int.
+    			if ($_ =~ /\s+(.+)\s+(.+)\s+(.+)/) {
+    				push (@mzs, $1) ; push (@int, $2) ; push (@relint, $3) ;
+    			}
+    		}
+    	}
+    	## init mzs, int and relint
+    	my %tmp = () ;
+    	$tmp{'mz'} =  \@mzs ;
+    	$tmp{'int'} =  \@int ;
+    	$tmp{'relint'} =  \@relint ;
+    	$orecord{'PK$PEAK'} = \%tmp ;
+    }
+    else {
+    	warn "The given massbank string is undef\n" ;
+    }
+
+    return (\%orecord) ;
+}
+### END of SUB
+
+=head2 METHOD getRecordInfoId
+
+	## Description : get the Id value in the massbank info string
+	## Input : $orecord
+	## Output : $orecord
+	## Usage : my ( $orecord ) = getRecordInfoId ( $record ) ;
+
+=cut
+## START of SUB
+sub getRecordInfoId {
+    ## Retrieve Values
+    my $self = shift ;
+    my ( $orecord ) = @_;
+
+    my $id = undef ;
+    if ($orecord->{'ACCESSION'}) { $id = $orecord->{'ACCESSION'} ; }
+    else { $id = 'NA' ; }
+    return (\$id) ;
+}
+### END of SUB
+
+
+
+
+
+=head2 METHOD getPeakFromId
+
+	## Description : Get the peak data of MassBank records specified by Record IDs.
+	## Input : $ids
+	## Ouput :
+	## Usage : my ($pks) = getPeak($soap, $ids) ;
+
+=cut
+
+sub getPeak() {
+	## Retrieve Values
+    my $self = shift ;
+	my ($osoap, $ids) = @_;
+	my (@dat, @ids, @dats) = ( (), () );
+	@ids = @{$ids} ;
+
+	foreach my $id ( @ids ) {
+		push(@dat, SOAP::Data -> name('ids' => $id));
+	}
+
+	my $data = SOAP::Data -> value(@dat);
+	my $som = $osoap -> getPeak($data) ;
+
+	## DETECTING A SOAP FAULT OR NOT
+	if ($som->fault) { 		@dats = $som->faultdetail ; }
+	else {					@dats = $som->valueof('//return') ; }
+
+#	print Dumper $som->valueof('//return') ;
+	return(\@dats) ;
+}
+
+=head2 METHOD searchSpectrum
+
+	## Description : Get the response equivalent to the "Spectrum Search" results.
+	## Input : $osoap, $pcgroup_id, $mzs, $intensities, $ion, $instruments, $max, $unit, $tol, $cutoff
+	## Ouput : $spectra, $numspectra
+	## Usage : ($spectra, $numspectra) = searchSpectrum($osoap, $mzs, $intensities, $ion, $instruments, $max, $unit, $tol, $cutoff) ;
+
+=cut
+
+sub searchSpectrum() {
+	## Retrieve Values
+    my $self = shift ;
+	my ($osoap, $pcgroup_id , $mzs, $intensities, $ion, $instruments, $max, $unit, $tol, $cutoff) = @_;
+
+	# init in case :
+	$ion = 'both' if ( !defined $ion ) ;
+	$instruments = ['all'] if ( !defined $instruments ) ;
+	$max = 0 if ( !defined $max ) ;
+	$unit = 'unit' if ( !defined $unit ) ;
+	$cutoff = 5 if ( !defined $cutoff ) ;
+	if ( !defined $tol ) {
+		if ( $unit eq 'unit' ) { $tol = 0.3 ; }
+		else { $tol = 50 ; }
+	}
+
+	my @dats = () ;
+	my %ret = (); # %ret = {'res' => [], 'num_res' => int, 'pcgroup_id'=> int }
+	my $numdats = 0 ;
+
+    if ( defined $mzs ) {
+    	my $nb_mzs = scalar (@{$mzs}) ;
+
+    	if ( $nb_mzs > 0 ) {
+
+    		my @mzs = @{$mzs} ;
+    		my @ints = @{$intensities} ;
+    		my ( @dat1, @dat2 ) = ( (), () ) ;
+			my $i = 0 ;
+
+			foreach my $mz (@mzs) {
+				push(@dat1, SOAP::Data -> name('mzs' => $mz) );
+				push(@dat2, SOAP::Data -> name('intensities' => $ints[$i]) );
+				$i++ ;
+			}
+
+			push(@dat2, SOAP::Data -> name('unit' => $unit) ) ;
+			push(@dat2, SOAP::Data -> name('tolerance' => $tol) ) ;
+			push(@dat2, SOAP::Data -> name('cutoff' => $cutoff) ) ;
+
+			foreach my $ins ( @{$instruments} ) {
+				push(@dat2, SOAP::Data -> name('instrumentTypes' => $ins));
+			}
+			push(@dat2, SOAP::Data -> name('ionMode' => $ion));
+			push(@dat2, SOAP::Data -> name('maxNumResults' => $max));
+
+			my $data = SOAP::Data -> value(@dat1, @dat2);
+			my $som = $osoap -> searchSpectrum($data);
+
+		    ## DETECTING A SOAP FAULT OR NOT
+		    if ( $som ) {
+		    	if ($som->fault) {
+					$ret{'fault'} = $som->faultstring; $ret{'num_res'} = -1 ;
+				}
+				else {
+#					print Dumper $som ;
+					@dats = $som->valueof('//results/[>0]');
+					$numdats = $som->valueof('//numResults') ;
+					my $i ;
+					my @res = () ;
+
+					if (!defined $numdats) { $numdats = 0 ;	}
+					## For results
+					if ($numdats > 0) {
+						## insert nb of res
+						$ret{ 'num_res'} = $numdats ;
+						$ret{ 'pcgroup_id'} = $pcgroup_id ;
+
+						## manage mapping for spectral features
+
+#						print Dumper @dats ; ## Bug with order depending of spectra source :
+
+						for ( $i = 0; $i < $numdats; $i ++ ) {
+							my ($exactMass, $formula, $id, $score, $title) = @dats[($i * 5) .. ($i * 5 + 4)];
+
+							## manage issue from massbank like ID MSJ00002 and formula == 1 FROM WS
+							if ($formula eq '1') {
+#								print "-------> WS sent mixed value for $id (EM:$exactMass, F:$formula, ID:$id, SC:$score, TI:$title)\n" ;
+								my (%val) = ('id', $title, 'title', $id, 'formula', $exactMass, 'exactMass', 'NA', 'score', $score);
+								push(@res, { %val });
+							}
+							else {
+								my (%val) = ('id', $id, 'title', $title, 'formula', $formula, 'exactMass', $exactMass, 'score', $score);
+								push(@res, { %val });
+							}
+						}
+
+						## order res by score
+						my @sorted =  sort { $a->{score} <=> $b->{score} } @res;
+
+						$ret{'res'} = \@sorted;
+					}
+					## for no results for the query
+					else {
+						$ret{ 'num_res'} = $numdats ;
+						$ret{ 'pcgroup_id'} = $pcgroup_id ;
+						my (%val) = ('id', undef, 'title', undef, 'formula', undef, 'exactMass', undef, 'score', undef);
+						push(@res, { %val });
+						$ret{'res'} = \@res;
+					}
+	    		}
+		    }
+		    else {
+		    	carp "The som return (from the searchSpectrum method) isn't defined\n" ; }
+    	}
+    	else { carp "Query MZs list is empty, MassBank soap will stop\n" ; }
+    }
+    else { carp "Query MZs list is undef, MassBank soap will stop\n" ; }
+#	print Dumper @ret ;
+    return(\%ret, $numdats) ;
+}
+### END of SUB
+
+
+
+
+#=head2 METHOD new
+#
+#	## Description : new
+#	## Input : $self
+#	## Ouput : bless $self ;
+#	## Usage : new() ;
+#
+#=cut
+#
+#sub searchPeak() { local($soap, $mz, $max, $ion, $rel, $inst, $tol) = @_;
+#	$ion = 'both' if ( $ion eq '' );
+#	$rel += 0;
+#	$max += 0;
+#	local(@inst) = @$inst;
+#	@inst = ('all') if ( scalar(@inst) == 0 );
+#	$tol = 0.3 if ( $tol eq '' );
+#	local(@mz) = @$mz;
+#	local(@dat) = ();
+#	local($mzv);
+#	foreach $mzv ( @mz ) {
+#		push(@dat, SOAP::Data -> name('mzs' => $mzv));
+#	}
+#	push(@dat, SOAP::Data -> name('relativeIntensity' => $rel));
+#	push(@dat, SOAP::Data -> name('tolerance' => $tol));
+#	local($ins);
+#	foreach $ins ( @inst ) {
+#		push(@dat, SOAP::Data -> name('instrumentTypes' => $ins));
+#	}
+#	push(@dat, SOAP::Data -> name('ionMode' => $ion));
+#	push(@dat, SOAP::Data -> name('maxNumResults' => $max));
+#	local($data) = SOAP::Data -> value(@dat);
+#	local($som) = $soap -> searchPeak($data);
+#	local($num) = $som -> valueof('/Envelope/Body/[1]/[>0]/numResults');
+#	local(@res) = $som -> valueof('/Envelope/Body/[1]/[>0]/results/[>0]');
+#	local($i);
+#	local(@ret) = ();
+#	for ( $i = 0; $i < $num; $i ++ ) {
+#		local($mw, $form, $id, $score, $title) = @res[($i * 5) .. ($i * 5 + 4)];
+#		local(%val) = ('id', $id, 'title', $title, 'formula', $form, 'exactMass', $mw);
+#		push(@ret, { %val });
+#	}
+#	return @ret;
+#}
+#
+#=head2 METHOD new
+#
+#	## Description : new
+#	## Input : $self
+#	## Ouput : bless $self ;
+#	## Usage : new() ;
+#
+#=cut
+#
+#sub searchPeakDiff() { local($soap, $mz, $max, $ion, $rel, $inst, $tol) = @_;
+#	$ion = 'both' if ( $ion eq '' );
+#	$rel += 0;
+#	$max += 0;
+#	local(@inst) = @$inst;
+#	@inst = ('all') if ( scalar(@inst) == 0 );
+#	$tol = 0.3 if ( $tol eq '' );
+#	local(@mz) = @$mz;
+#	local(@dat) = ();
+#	local($mzv);
+#	foreach $mzv ( @mz ) {
+#		push(@dat, SOAP::Data -> name('mzs' => $mzv));
+#	}
+#	push(@dat, SOAP::Data -> name('relativeIntensity' => $rel));
+#	push(@dat, SOAP::Data -> name('tolerance' => $tol));
+#	local($ins);
+#	foreach $ins ( @inst ) {
+#		push(@dat, SOAP::Data -> name('instrumentTypes' => $ins));
+#	}
+#	push(@dat, SOAP::Data -> name('ionMode' => $ion));
+#	push(@dat, SOAP::Data -> name('maxNumResults' => $max));
+#	local($data) = SOAP::Data -> value(@dat);
+#	local($som) = $soap -> searchPeakDiff($data);
+#	local($num) = $som -> valueof('/Envelope/Body/[1]/[>0]/numResults');
+#	local(@res) = $som -> valueof('/Envelope/Body/[1]/[>0]/results/[>0]');
+#	local($i);
+#	local(@ret) = ();
+#	for ( $i = 0; $i < $num; $i ++ ) {
+#		local($mw, $form, $id, $score, $title) = @res[($i * 5) .. ($i * 5 + 4)];
+#		local(%val) = ('id', $id, 'title', $title, 'formula', $form, 'exactMass', $mw);
+#		push(@ret, { %val });
+#	}
+#	return @ret;
+#}
+#
+#=head2 METHOD new
+#
+#	## Description : new
+#	## Input : $self
+#	## Ouput : bless $self ;
+#	## Usage : new() ;
+#
+#=cut
+#
+#sub execBatchJob() { local($soap, $spectra, $ion, $inst, $mail) = @_;
+#	$ion = 'both' if ( $ion eq '' );
+#	local(@inst) = @$inst;
+#	@inst = ('all') if ( scalar(@inst) == 0 );
+#	local(%spectra) = %$spectra;
+#	local($name);
+#	local(@query) = ();
+#	foreach $name ( keys %spectra ) {
+#		local(@q) = ("Name:$name");
+#		local(%peak) = %{$spectra{$name}};
+#		local($mz, $inte);
+#		foreach $mz ( keys %peak ) {
+#			$inte = $peak{$mz};
+#			push(@q, "$mz,$inte");
+#		}
+#		push(@query, join(';', @q));
+#	}
+#	local(@dat) = ();
+#	local($q);
+#	push(@dat, SOAP::Data -> name('type' => 1));
+#	push(@dat, SOAP::Data -> name('mailAddress' => $mail));
+#	foreach $q ( @query ) {
+#		push(@dat, SOAP::Data -> name('queryStrings' => $q));
+#	}
+#	local($ins);
+#	foreach $ins ( @inst ) {
+#		push(@dat, SOAP::Data -> name('instrumentTypes' => $ins));
+#	}
+#	push(@dat, SOAP::Data -> name('ionMode' => $ion));
+#	local($data) = SOAP::Data -> value(@dat);
+#	local($som) = $soap -> execBatchJob($data);
+#	local($res) = $som -> valueof('/Envelope/Body/[1]');
+#	return ${$res}{'return'};
+#}
+#
+#=head2 METHOD new
+#
+#	## Description : new
+#	## Input : $self
+#	## Ouput : bless $self ;
+#	## Usage : new() ;
+#
+#=cut
+#
+#sub getJobStatus() { local($soap, $job) = @_;
+#	local(@dat) = ();
+#	push(@dat, SOAP::Data -> name('jobId' => $job));
+#	local($data) = SOAP::Data -> value(@dat);
+#	local($som) = $soap -> getJobStatus($data);
+#	local($res) = $som -> valueof('/Envelope/Body/[1]/[1]');
+#	local(%res) = %{$res};
+#	local($status) = $res{'status'};
+#	local($code) = $res{'statusCode'};
+#	local($date) = $res{'requestDate'};
+#	return ($status, $code, $date);
+#}
+#
+#=head2 METHOD new
+#
+#	## Description : new
+#	## Input : $self
+#	## Ouput : bless $self ;
+#	## Usage : new() ;
+#
+#=cut
+#
+#sub getJobResult() { local($soap, $job) = @_;
+#	local(@dat) = ();
+#	push(@dat, SOAP::Data -> name('jobId' => $job));
+#	local($data) = SOAP::Data -> value(@dat);
+#	local($som) = $soap -> getJobResult($data);
+#	local(@res) = $som -> valueof('/Envelope/Body/[1]/[>0]');
+#	local($n) = scalar(@res);
+#	local(@ret) = ();
+#	local($i);
+#	for ( $i = 0; $i < $n; $i ++ ) {
+#		local(%res) = %{$res[$i]};
+#		local(@res1) = $som -> valueof('/Envelope/Body/[1]/['.($i+1).']/results/[>0]');
+#		local(%ret) = ();
+#		local($qname) = $res{'queryName'};
+#		$ret{'qname'} = $qname;
+#		local($num) = $res{'numResults'};
+#		$ret{'num'} = $num;
+#		local(@ret1) = ();
+#		local($j);
+#		for ( $j = 0; $j < $num; $j ++ ) {
+#			local($mw, $form, $id, $score, $title) = @res1[($j * 5) .. ($j * 5 + 4)];
+#			local(%val) = ('id', $id, 'title', $title, 'formula', $form, 'exactMass', $mw, 'score', $score);
+#			push(@ret1, { %val });
+#		}
+#		$ret{'list'} = [ @ret1 ];
+#		push(@ret, { %ret });
+#	}
+#	return @ret;
+#}
+
+
+1 ;
+
+
+__END__
+
+=head1 SUPPORT
+
+You can find documentation for this module with the perldoc command.
+
+ perldoc massbank_api.pm
+
+=head1 Exports
+
+=over 4
+
+=item :ALL is ...
+
+=back
+
+=head1 AUTHOR
+
+Franck Giacomoni E<lt>franck.giacomoni@clermont.inra.frE<gt> and marion Landi E<lt>marion.landi@clermont.inra.frE<gt>
+
+=head1 LICENSE
+
+This script is fully inspired by MassBank SOAP API Client Package Ver-2.0 with :
+	Author: Hisayuki Horail (MassBank Group, IAB, Keio U. and JST-BIRD)
+	Home page: http://www.massbank.jp/
+	Date: 25 May 2010
+	This software is licensed
+	under a Creative Commons Attribution License 2.1 Japan License (CC-BY)
+	(http://creativecommons.org/licensesby/2.1/jp/).
+
+This new version of this program is free software; you can redistribute it and/or modify it under the same terms as Perl itself.
+
+=head1 VERSION
+
+version 1 : 25 / 05 / 2010
+
+version 2 : 04 / 06 / 2015
+
+=cut
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/lib/massbank_parser.pm	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +1,992 @@
+package lib::massbank_parser ;
+
+use strict;
+use warnings ;
+use Exporter ;
+use Carp ;
+
+use File::Basename;
+
+use Data::Dumper ;
+
+use vars qw($VERSION @ISA @EXPORT %EXPORT_TAGS);
+
+our $VERSION = "1.0" ;
+our @ISA = qw(Exporter) ;
+our @EXPORT = qw( getChemNamesFromString getPeaksFromString ) ;
+our %EXPORT_TAGS = ( ALL => [qw( getChemNamesFromString getPeaksFromString )] ) ;
+
+=head1 NAME
+
+parser::chem::massbank - An example module
+
+=head1 SYNOPSIS
+
+    use parser::chem::massbank ;
+    my $object = parser::chem::massbank->new();
+    print $object->as_string;
+
+=head1 DESCRIPTION
+
+This module does not really exist, it
+was made for the sole purpose of
+demonstrating how POD works.
+
+=head1 METHODS
+
+Methods are :
+
+=head2 METHOD new
+
+	## Description : new
+	## Input : $self
+	## Ouput : bless $self ;
+	## Usage : new() ;
+
+=cut
+
+sub new {
+    ## Variables
+    my $self={};
+    bless($self) ;
+    return $self ;
+}
+### END of SUB
+
+=head2 METHOD get_list_of_analysis_intrument_names
+
+	## Description : permt de retourner la liste des nom uniques des instruments utilises
+	## Input : $dir, $ms_files (a list of files)
+	## Output : $names
+	## Usage : my ( $names ) = get_list_of_analysis_intrument_names( $ms_files ) ;
+
+=cut
+## START of SUB
+sub get_list_of_analysis_intrument_names {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $dir, $ms_files ) = @_ ;
+    my (%tmp_names, @names) = ( (), () ) ;
+    foreach my $ms_file (@{$ms_files}) {
+    	my $file = $dir.'\\'.$ms_file ;
+    	if ( ( defined $file ) and ( -e $file )) {
+	    	open(MS, "<$file") or die "Cant' read the file $file\n" ;
+	    	while ( my $field = <MS> ){
+	    		chomp $field ;
+	        	if ($field =~/AC\$INSTRUMENT:(.*)/) {
+	        		if ( $tmp_names{$1} ) { last ; }
+	        		else { $tmp_names{$1} = 1 ; push (@names, $1) ; }
+	        	}
+	    	}
+	    	close(MS) ;
+	    }
+	    else {
+	    	croak "Can't work with a undef / none existing massbank file\n" ;
+	    }
+    }
+    return(\@names) ;
+}
+## END of SUB
+
+=head2 METHOD get_analysis_instruments_data
+
+	## Description : permet de recuperer tous les champs d'un object massbank
+	## Input : $ms_file
+	## Output : $features
+	## Usage : my ( $features ) = get_analysis_instruments_data( $ms_file ) ;
+
+=cut
+## START of SUB
+sub get_analysis_instruments_data {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $ms_file ) = @_ ;
+
+    my $control = 0 ;
+    my %features = (
+    	'name' => undef,
+    	'type' => undef,
+    ) ;
+    if ( ( defined $ms_file ) and ( -e $ms_file )) {
+    	open(MS, "<$ms_file") or die "Cant' read the file $ms_file\n" ;
+    	while ( my $field = <MS> ){
+    		chomp $field ;
+    		if ($field =~/AC\$INSTRUMENT: (.*)/) { $features{'name'} = $1 ; $control++; }
+	    	elsif ($field =~/AC\$INSTRUMENT_TYPE: (.*)/) { $features{'type'} = $1 ; $control++; }
+	    	else { next ; }
+    	}
+    	close(MS) ;
+    }
+    else {
+    	croak "Can't work with a undef / none existing massbank file\n" ;
+    }
+    if ($control == 0) { %features = () ;  }
+    return(\%features) ;
+}
+## END of SUB
+
+=head2 METHOD get_ms_methods_data
+
+	## Description : permet de recuperer tous les champs d'un object massbank
+	## Input : $ms_file
+	## Output : $features
+	## Usage : my ( $features ) = get_ms_methods_data( $ms_file ) ;
+
+=cut
+## START of SUB
+sub get_ms_methods_data {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $ms_file ) = @_ ;
+
+    my $control = 0 ;
+    my %features = (
+    	'ion_mode' => undef,
+    	'ms_type' => undef,
+    	'collision_energy' => undef,
+    	'collision_gas' => undef,
+    	'desolvation_gas_flow' => undef,
+    	'desolvation_temperature' => undef,
+    	'ionization_energy' => undef,
+    	'laser' => undef,
+    	'matrix' => undef,
+    	'mass_accuracy' => undef,
+    	'reagent_gas' => undef,
+    	'scanning' => undef
+    ) ;
+    if ( ( defined $ms_file ) and ( -e $ms_file )) {
+    	open(MS, "<$ms_file") or die "Cant' read the file $ms_file\n" ;
+    	while ( my $field = <MS> ){
+    		chomp $field ;
+    		if ($field =~/AC\$MASS_SPECTROMETRY: ION_MODE:(.*)/) { $features{'ion_mode'} = $1 ; $control++; } # mandatory
+	    	elsif ($field =~/AC\$MASS_SPECTROMETRY: MS_TYPE:(.*)/) { $features{'ms_type'} = $1 ; $control++; } # mandatory
+	    	elsif ($field =~/AC\$MASS_SPECTROMETRY: COLLISION_ENERGY(.*)/) { $features{'collision_energy'} = $1 ; $control++; } # optionnal
+	    	elsif ($field =~/AC\$MASS_SPECTROMETRY: COLLISION_GAS(.*)/) { $features{'collision_gas'} = $1 ; $control++; } # optionnal
+	    	elsif ($field =~/AC\$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW(.*)/) { $features{'desolvation_gas_flow'} = $1 ; $control++;  } # optionnal
+	    	elsif ($field =~/AC\$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE(.*)/) { $features{'desolvation_temperature'} = $1 ; $control++; } # optionnal
+	    	elsif ($field =~/AC\$MASS_SPECTROMETRY: IONIZATION_ENERGY(.*)/) { $features{'ionization_energy'} = $1 ; $control++;  } # optionnal
+	    	elsif ($field =~/AC\$MASS_SPECTROMETRY: LASER(.*)/) { $features{'laser'} = $1 ; $control++; } # optionnal
+	    	elsif ($field =~/AC\$MASS_SPECTROMETRY: MATRIX(.*)/) { $features{'matrix'} = $1 ; $control++; } # optionnal
+	    	elsif ($field =~/AC\$MASS_SPECTROMETRY: MASS_ACCURACY(.*)/) { $features{'mass_accuracy'} = $1 ; $control++; } # optionnal
+	    	elsif ($field =~/AC\$MASS_SPECTROMETRY: REAGENT_GAS(.*)/) { $features{'reagent_gas'} = $1 ; $control++; } # optionnal
+	    	elsif ($field =~/AC\$MASS_SPECTROMETRY: SCANNING(.*)/) { $features{'scanning'} = $1 ; $control++; } # optionnal
+	    	else { next ; }
+    	}
+    	close(MS) ;
+    }
+    else {
+    	croak "Can't work with a undef / none existing massbank file\n" ;
+    }
+    ## vide l'object si undef
+    if ($control == 0) { %features = () ;  }
+    return(\%features) ;
+}
+## END of SUB
+
+=head2 METHOD get_solvents_data
+
+	## Description : permet de recuperer tous les champs d'un object massbank
+	## Input : $ms_file
+	## Output : $features
+	## Usage : my ( $features ) = get_solvents_data( $ms_file ) ;
+
+=cut
+## START of SUB
+sub get_solvents_data {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $ms_file ) = @_ ;
+
+    my @features = () ;
+    if ( ( defined $ms_file ) and ( -e $ms_file )) {
+    	open(MS, "<$ms_file") or die "Cant' read the file $ms_file\n" ;
+    	while ( my $field = <MS> ){
+    		chomp $field ;
+    		if ($field =~/AC\$CHROMATOGRAPHY: SOLVENT(.*)/) { push(@features, 'Solvent '.$1 ) ;  }
+	    	else { next ; }
+    	}
+    	close(MS) ;
+    }
+    else {
+    	croak "Can't work with a undef / none existing massbank file\n" ;
+    }
+    return(\@features) ;
+}
+## END of SUB
+
+=head2 METHOD get_sample_data
+
+	## Description : permet de recuperer tous les champs d'un object massbank
+	## Input : $ms_file
+	## Output : $features
+	## Usage : my ( $features ) = get_sample_data( $ms_file ) ;
+
+=cut
+## START of SUB
+sub get_sample_data {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $ms_file ) = @_ ;
+
+    my $control = 0;
+    my %features = (
+    	'sample_type' => undef,
+    ) ;
+    if ( ( defined $ms_file ) and ( -e $ms_file )) {
+    	open(MS, "<$ms_file") or die "Cant' read the file $ms_file\n" ;
+    	while ( my $field = <MS> ){
+    		chomp $field ;
+    		if ($field =~/SP\$SAMPLE(.*)/) { $features{'sample_type'} = $1 ; $control++ ; }
+	    	else { next ; }
+    	}
+    	close(MS) ;
+    }
+    else {
+    	croak "Can't work with a undef / none existing massbank file\n" ;
+    }
+    if ($control == 0) { %features = () ;  }
+    return(\%features) ;
+}
+## END of SUB
+
+=head2 METHOD get_chromato_methods_data
+
+	## Description : permet de recuperer tous les champs d'un object massbank
+	## Input : $ms_file
+	## Output : $features
+	## Usage : my ( $features ) = get_chromato_methods_data( $ms_file ) ;
+
+=cut
+## START of SUB
+sub get_chromato_methods_data {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $ms_file ) = @_ ;
+
+    my $control = 0 ;
+    my %features = (
+    	'capillary_voltage' => undef,
+    	'column_name' => undef,
+    	'column_temperature' => undef,
+    	'flow_gradient' => undef,
+    	'flow_rate' => undef,
+    	'retention_time' => undef,
+    ) ;
+    if ( ( defined $ms_file ) and ( -e $ms_file )) {
+    	open(MS, "<$ms_file") or die "Cant' read the file $ms_file\n" ;
+    	while ( my $field = <MS> ){
+    		chomp $field ;
+    		if ($field =~/AC\$CHROMATOGRAPHY: CAPILLARY_VOLTAGE (.*)/) { $features{'capillary_voltage'} = $1 ; $control++ ; }
+	    	elsif ($field =~/AC\$CHROMATOGRAPHY: COLUMN_NAME (.*)/) { $features{'column_name'} = $1 ; $control++ ; }
+	    	elsif ($field =~/AC\$CHROMATOGRAPHY: COLUMN_TEMPERATURE (.*)/) { $features{'column_temperature'} = $1 ; $control++ ; }
+	    	elsif ($field =~/AC\$CHROMATOGRAPHY: FLOW_GRADIENT (.*)/) { $features{'flow_gradient'} = $1 ; $control++ ; }
+	    	elsif ($field =~/AC\$CHROMATOGRAPHY: FLOW_RATE (.*)/) { $features{'flow_rate'} = $1 ; $control++ ; }
+	    	elsif ($field =~/AC\$CHROMATOGRAPHY: RETENTION_TIME (.*)/) { $features{'retention_time'} = $1 ; $control++ ; }
+	    	else { next ; }
+    	}
+    	close(MS) ;
+    	# for db field
+    }
+    else {
+    	croak "Can't work with a undef / none existing massbank file\n" ;
+    }
+    if ($control == 0) { %features = () ;  }
+    return(\%features) ;
+}
+## END of SUB
+
+=head2 METHOD get_analytical_conditions_data
+
+	## Description : permet de recuperer tous les champs d'un object massbank .. for massbank version < 2.0
+	## Input : $ms_file
+	## Output : $features
+	## Usage : my ( $features ) = get_analytical_conditions_data( $ms_file ) ;
+
+=cut
+## START of SUB
+sub get_analytical_conditions_data {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $ms_file ) = @_ ;
+    my $control_ms = 0 ;
+    my %features_ms = (
+    	'ion_mode' => undef,
+    	'ms_type' => undef,
+    	'collision_energy' => undef,
+    	'collision_gas' => undef,
+    	'desolvation_gas_flow' => undef,
+    	'desolvation_temperature' => undef,
+    	'ionization_energy' => undef,
+    	'laser' => undef,
+    	'matrix' => undef,
+    	'mass_accuracy' => undef,
+    	'reagent_gas' => undef,
+    	'scanning' => undef
+    ) ;
+    my $control_chrom = 0 ;
+    my %features_chrom = (
+    	'capillary_voltage' => undef,
+    	'column_name' => undef,
+    	'column_temperature' => undef,
+    	'flow_gradient' => undef,
+    	'flow_rate' => undef,
+    	'retention_time' => undef
+    ) ;
+    if ( ( defined $ms_file ) and ( -e $ms_file )) {
+    	open(MS, "<$ms_file") or die "Cant' read the file $ms_file\n" ;
+    	while ( my $field = <MS> ){
+    		chomp $field ;
+    		## new = chromato_method
+    		if ($field =~/AC\$ANALYTICAL_CONDITION: CAPILLARY_VOLTAGE (.*)/) { $features_chrom{'capillary_voltage'} = $1 ; $control_chrom++ ; }
+	    	elsif ($field =~/AC\$ANALYTICAL_CONDITION: COLUMN_NAME (.*)/) { $features_chrom{'column_name'} = $1 ; $control_chrom++ ; }
+	    	elsif ($field =~/AC\$ANALYTICAL_CONDITION: COLUMN_TEMPERATURE( .*)/) { $features_chrom{'column_temperature'} = $1 ; $control_chrom++ ; }
+	    	elsif ($field =~/AC\$ANALYTICAL_CONDITION: FLOW_GRADIENT (.*)/) { $features_chrom{'flow_gradient'} = $1 ; $control_chrom++ ;  }
+	    	elsif ($field =~/AC\$ANALYTICAL_CONDITION: FLOW_RATE (.*)/) { $features_chrom{'flow_rate'} = $1 ; $control_chrom++ ; }
+	    	elsif ($field =~/AC\$ANALYTICAL_CONDITION: RETENTION_TIME (.*)/) { $features_chrom{'retention_time'} = $1 ; $control_chrom++ ; }
+	    	## new = ms_method
+	    	elsif ($field =~/AC\$ANALYTICAL_CONDITION: ION_MODE (.*)/) { $features_ms{'ion_mode'} = $1 ; $control_ms++ ; } # mandatory
+	    	elsif ($field =~/AC\$ANALYTICAL_CONDITION: MS_TYPE (.*)/) { $features_ms{'ms_type'} = $1 ; $control_ms++ ; } # mandatory
+	    	elsif ($field =~/AC\$ANALYTICAL_CONDITION: COLLISION_ENERGY (.*)/) { $features_ms{'collision_energy'} = $1 ; $control_ms++ ; } # optionnal
+	    	elsif ($field =~/AC\$ANALYTICAL_CONDITION: COLLISION_GAS (.*)/) { $features_ms{'collision_gas'} = $1 ; $control_ms++ ; } # optionnal
+	    	elsif ($field =~/AC\$ANALYTICAL_CONDITION: DESOLVATION_GAS_FLOW (.*)/) { $features_ms{'desolvation_gas_flow'} = $1 ; $control_ms++ ; } # optionnal
+	    	elsif ($field =~/AC\$ANALYTICAL_CONDITION: DESOLVATION_TEMPERATURE (.*)/) { $features_ms{'desolvation_temperature'} = $1 ; $control_ms++ ; } # optionnal
+	    	elsif ($field =~/AC\$ANALYTICAL_CONDITION: IONIZATION_ENERGY (.*)/) { $features_ms{'ionization_energy'} = $1 ; $control_ms++ ; } # optionnal
+	    	elsif ($field =~/AC\$ANALYTICAL_CONDITION: LASER (.*)/) { $features_ms{'laser'} = $1 ; $control_ms++ ; } # optionnal
+	    	elsif ($field =~/AC\$ANALYTICAL_CONDITION: MATRIX (.*)/) { $features_ms{'matrix'} = $1 ; $control_ms++ ; } # optionnal
+	    	elsif ($field =~/AC\$ANALYTICAL_CONDITION: MASS_ACCURACY (.*)/) { $features_ms{'mass_accuracy'} = $1 ; $control_ms++ ; } # optionnal
+	    	elsif ($field =~/AC\$ANALYTICAL_CONDITION: REAGENT_GAS (.*)/) { $features_ms{'reagent_gas'} = $1 ; $control_ms++ ; } # optionnal
+	    	elsif ($field =~/AC\$ANALYTICAL_CONDITION: SCANNING (.*)/) { $features_ms{'scanning'} = $1 ; $control_ms++ ; } # optionnal
+	    	else { next ; }
+    	}
+    	close(MS) ;
+    	# for db field
+    }
+    else {
+    	croak "Can't work with a undef / none existing massbank file\n" ;
+    }
+    if ($control_ms == 0) { %features_ms = () ;  }
+    if ($control_chrom == 0) { %features_chrom = () ;  }
+    return(\%features_chrom, \%features_ms) ;
+}
+## END of SUB
+
+=head2 METHOD get_spectrums_data
+
+	## Description : permet de recuperer tous les champs d'un object massbank
+	## Input : $ms_file
+	## Output : $features
+	## Usage : my ( $features ) = get_spectrums_data( $ms_file ) ;
+
+=cut
+## START of SUB
+sub get_spectrums_data {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $ms_file ) = @_ ;
+    my $control = 0 ;
+    my %features = (
+    	'ion_type' => undef,
+    	'precursor_mz' => undef,
+    	'precursor_type' => undef,
+    	'num_peaks' => undef,
+    ) ;
+    if ( ( defined $ms_file ) and ( -e $ms_file )) {
+    	open(MS, "<$ms_file") or die "Cant' read the file $ms_file\n" ;
+    	while ( my $field = <MS> ){
+    		chomp $field ;
+    		if ($field =~/MS\$FOCUSED_ION: ION_TYPE(.*)/) { $features{'ion_type'} = $1 ; $control++ ; }
+	    	elsif ($field =~/MS\$FOCUSED_ION: PRECURSOR_M\/Z(.*)/) { $features{'precursor_mz'} = $1 ; $control++ ; }
+	    	elsif ($field =~/MS\$FOCUSED_ION: PRECURSOR_TYPE(.*)/) { $features{'precursor_type'} = $1 ; $control++ ; }
+	    	elsif ($field =~/PK\$NUM_PEAK: (.*)/) { $features{'num_peaks'} = $1 ; $control++ ; }
+	    	else { next ; }
+    	}
+    	close(MS) ;
+    	# for db field
+    }
+    else {
+    	croak "Can't work with a undef / none existing massbank file\n" ;
+    }
+    if ($control == 0) { %features = () ;  }
+    return(\%features) ;
+}
+## END of SUB
+
+=head2 METHOD get_peaks_data
+
+	## Description : permet de recuperer tous les champs d'un object massbank
+	## Input : $ms_file
+	## Output : $features
+	## Usage : my ( $features ) = get_peaks_data( $ms_file ) ;
+
+=cut
+## START of SUB
+sub get_peaks_data {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $ms_file ) = @_ ;
+
+    my @features = () ;
+    my $peaks = 0 ;
+    if ( ( defined $ms_file ) and ( -e $ms_file )) {
+    	open(MS, "<$ms_file") or die "Cant' read the file $ms_file\n" ;
+    	while ( my $field = <MS> ){
+    		chomp $field ;
+    		if ($field =~/PK\$PEAK: m\/z int\. rel\.int\./) { $peaks = 1 ; }
+    		elsif ( $peaks == 1 ) { ## detected peak area
+    			if ($field =~/\s+(\d+)\s+(\d+)\s+(\d+)/) {
+    				my %tmp = ( 'mz' => $1, 'intensity' => $2, 'relative_intensity' => $3 ) ;
+    				push (@features, \%tmp) ;
+    			}
+    			## for int = xx.xxx and mz = xxx.xxx
+    			elsif ($field =~/\s+(\d+\.\d+)\s+(\d+\.\d+)\s+(\d+)/) {
+    				my %tmp = ( 'mz' => $1, 'intensity' => $2, 'relative_intensity' => $3 ) ;
+    				push (@features, \%tmp) ;
+    			}
+    			## for int = xx and mz = xxx.xxx
+    			elsif ($field =~/\s+(\d+\.\d+)\s+(\d+)\s+(\d+)/) {
+    				my %tmp = ( 'mz' => $1, 'intensity' => $2, 'relative_intensity' => $3 ) ;
+    				push (@features, \%tmp) ;
+    			}
+    			## for int = xxxxx.xxx and mz = xxx
+    			elsif ($field =~/\s+(\d+)\s+(\d+\.\d+)\s+(\d+)/) {
+    				my %tmp = ( 'mz' => $1, 'intensity' => $2, 'relative_intensity' => $3 ) ;
+    				push (@features, \%tmp) ;
+    			}
+    		}
+	    	else { next ; }
+    	}
+    	close(MS) ;
+    	# for db field
+    }
+    else {
+    	croak "Can't work with a undef / none existing massbank file\n" ;
+    }
+    return(\@features) ;
+}
+## END of SUB
+
+=head2 METHOD getPeaksFromString
+
+	## Description : permet de recuperer la data peaks d'un record handler massbank
+	## Input : $record
+	## Output : $features
+	## Usage : my ( $features ) = getPeaksFromString( $record ) ;
+
+=cut
+## START of SUB
+sub getPeaksFromString {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $record ) = @_ ;
+
+    my @features = () ;
+    my $peaks = 0 ;
+    if ( defined $record ) {
+    	my @tmp = split(/\n/, $record) ;
+    	foreach my $field (@tmp) {
+    		if ($field =~/PK\$PEAK: m\/z int\. rel\.int\./) { $peaks = 1 ; }
+    		elsif ( $peaks == 1 ) { ## detected peak area
+    			if ($field =~/\s+(\d+)\s+(\d+)\s+(\d+)/) {
+    				my %tmp = ( 'mz' => $1, 'intensity' => $2, 'relative_intensity' => $3 ) ;
+    				push (@features, \%tmp) ;
+    			}
+    			## for int = xx.xxx and mz = xxx.xxx
+    			elsif ($field =~/\s+(\d+\.\d+)\s+(\d+\.\d+)\s+(\d+)/) {
+    				my %tmp = ( 'mz' => $1, 'intensity' => $2, 'relative_intensity' => $3 ) ;
+    				push (@features, \%tmp) ;
+    			}
+    			## for int = xx and mz = xxx.xxx
+    			elsif ($field =~/\s+(\d+\.\d+)\s+(\d+)\s+(\d+)/) {
+    				my %tmp = ( 'mz' => $1, 'intensity' => $2, 'relative_intensity' => $3 ) ;
+    				push (@features, \%tmp) ;
+    			}
+    			## for int = xxxxx.xxx and mz = xxx
+    			elsif ($field =~/\s+(\d+)\s+(\d+\.\d+)\s+(\d+)/) {
+    				my %tmp = ( 'mz' => $1, 'intensity' => $2, 'relative_intensity' => $3 ) ;
+    				push (@features, \%tmp) ;
+    			}
+    			## for int = x.xxxex and m/z = xxx.xxx (int with exposant)
+    			elsif ($field =~/\s+(\d+\.\d+)\s+(\d+\.\d+)e(\d)\s+(\d+)/) {
+    				my %tmp = ( 'mz' => $1, 'intensity' => ($2*(10*$3)), 'relative_intensity' => $4 ) ;
+    				push (@features, \%tmp) ;
+    			}
+    		}
+	    	else { next ; }
+    	}
+    	# for db field
+    }
+    else {
+    	croak "Can't work with a undef / none existing massbank handler\n" ;
+    }
+    return(\@features) ;
+}
+## END of SUB
+
+=head2 METHOD getIdFromString
+
+	## Description : get the accesion id of massbank record
+	## Input : $record
+	## Output : $id
+	## Usage : my ( $id ) = getIdFromString ( $record ) ;
+
+=cut
+## START of SUB
+sub getIdFromString {
+    ## Retrieve Values
+    my $self = shift ;
+    my ( $record ) = @_;
+    my ( $id ) = ( undef ) ;
+
+    if ( defined $record ) {
+    	my @tmp = split(/\n/, $record) ;
+    	foreach my $field (@tmp) {
+    		if ($field =~/ACCESSION:\s+(.+)/) {
+				$id = $1;
+    		}
+    	}
+    	# for db field
+    }
+    else {
+    	croak "Can't work with a undef / none existing massbank handler\n" ;
+    }
+
+    return ($id) ;
+}
+### END of SUB
+
+
+
+=head2 METHOD getInstrumentTypeFromString
+
+	## Description : get the instrument type of massbank record
+	## Input : $record
+	## Output : $instrumentType
+	## Usage : my ( $instrumentType ) = getInstrumentTypeFromString ( $record ) ;
+
+=cut
+## START of SUB
+sub getInstrumentTypeFromString {
+    ## Retrieve Values
+    my $self = shift ;
+    my ( $record ) = @_;
+    my ( $instrumentType ) = ( undef ) ;
+
+    if ( defined $record ) {
+    	my @tmp = split(/\n/, $record) ;
+    	foreach my $field (@tmp) {
+    		if ($field =~/INSTRUMENT_TYPE:\s+(.+)/) {
+				$instrumentType = $1;
+    		}
+    	}
+    	# for db field
+    }
+    else {
+    	croak "Can't work with a undef / none existing massbank handler\n" ;
+    }
+
+    return ($instrumentType) ;
+}
+### END of SUB
+
+=head2 METHOD getFormulaFromString
+
+	## Description : get the elementar formula of massbank record
+	## Input : $record
+	## Output : $formula
+	## Usage : my ( $formula ) = getFormulaFromString ( $record ) ;
+
+=cut
+## START of SUB
+sub getFormulaFromString {
+    ## Retrieve Values
+    my $self = shift ;
+    my ( $record ) = @_;
+    my ( $formula ) = ( undef ) ;
+
+    if ( defined $record ) {
+    	my @tmp = split(/\n/, $record) ;
+    	foreach my $field (@tmp) {
+    		if ($field =~/CH\$FORMULA:\s+(.+)/) {
+				$formula = $1;
+    		}
+    	}
+    	# for db field
+    }
+    else {
+    	croak "Can't work with a undef / none existing massbank handler\n" ;
+    }
+
+    return ($formula) ;
+}
+### END of SUB
+
+=head2 METHOD getInchiFromString
+
+	## Description : get the IUPAC InCHi of massbank record
+	## Input : $record
+	## Output : $inchi
+	## Usage : my ( $inchi ) = getInchiFromString ( $record ) ;
+
+=cut
+## START of SUB
+sub getInchiFromString {
+    ## Retrieve Values
+    my $self = shift ;
+    my ( $record ) = @_;
+    my ( $inchi ) = ( undef ) ;
+
+    if ( defined $record ) {
+    	my @tmp = split(/\n/, $record) ;
+    	foreach my $field (@tmp) {
+    		if ($field =~/CH\$IUPAC:\s+(.+)/) {
+				$inchi = $1;
+    		}
+    	}
+    	# for db field
+    }
+    else {
+    	croak "Can't work with a undef / none existing massbank handler\n" ;
+    }
+
+    return ($inchi) ;
+}
+### END of SUB
+
+=head2 METHOD getExactMzFromString
+
+	## Description : get the exact mass of massbank record
+	## Input : $record
+	## Output : $exactMass
+	## Usage : my ( $exactMass ) = getExactMzFromString ( $record ) ;
+
+=cut
+## START of SUB
+sub getExactMzFromString {
+    ## Retrieve Values
+    my $self = shift ;
+    my ( $record ) = @_;
+    my ( $exactMass ) = ( undef ) ;
+
+    if ( defined $record ) {
+    	my @tmp = split(/\n/, $record) ;
+    	foreach my $field (@tmp) {
+    		if ($field =~/CH\$EXACT_MASS:\s+(.+)/) {
+				$exactMass = $1;
+    		}
+    	}
+    	# for db field
+    }
+    else {
+    	croak "Can't work with a undef / none existing massbank handler\n" ;
+    }
+
+    return ($exactMass) ;
+}
+### END of SUB
+
+
+=head2 METHOD getPrecursorTypeFromString
+
+	## Description : get the precursor type of massbank record
+	## Input : $record
+	## Output : $precursorType
+	## Usage : my ( $precursorType ) = getPrecursorTypeFromString ( $record ) ;
+
+=cut
+## START of SUB
+sub getPrecursorTypeFromString {
+    ## Retrieve Values
+    my $self = shift ;
+    my ( $record ) = @_;
+    my $id = undef ;
+    my $precursorType = undef ;
+    my $precursorType_first  = undef ;
+    my $ionType_first  = undef ;
+    my $precursorType_optionnal = undef ;
+
+    if ( defined $record ) {
+    	my @tmp = split(/\n/, $record) ;
+    	foreach my $field (@tmp) {
+    		if ($field =~/ACCESSION:\s+(.+)/) {
+				$id = $1;
+    		}
+    		if ($field =~/RECORD_TITLE:\s+(.+)/) {
+				my @title = split(/;/, $1) ;
+				$precursorType_optionnal = $title[-1] ;
+				$precursorType_optionnal =~ s/\s//g ;
+    		}
+    		if ($field =~/PRECURSOR_TYPE(.+)/) {
+				$precursorType_first = $1;
+				last;
+    		}
+    		if ($field =~/ION_TYPE(.+)/) {
+				$ionType_first = $1;
+				last;
+    		}
+    	}
+    	# for db field
+    }
+    else {
+    	croak "Can't work with a undef / none existing massbank handler\n" ;
+    }
+
+    ## manage undef precursor/ion type field
+#    print "ID:$id-//-$precursorType_first-//-$ionType_first-//-$precursorType_optionnal\n" ;
+    if (defined $precursorType_first) {
+    	$precursorType = $precursorType_first ;
+    }
+    elsif ( (!defined $precursorType_first) and (defined $ionType_first) ) {
+    	$precursorType = $ionType_first ;
+    }
+    elsif ( (!defined $precursorType_first) and (!defined $ionType_first) and (defined $precursorType_optionnal) ) {
+    	$precursorType = $precursorType_optionnal ;
+    }
+    else {
+    	$precursorType = 'NA' ;
+    }
+
+    return ($precursorType) ;
+}
+### END of SUB
+
+=head2 METHOD getMsTypeFromString
+
+	## Description : get the MS type of massbank record
+	## Input : $record
+	## Output : $msType
+	## Usage : my ( $msType ) = getMsTypeFromString ( $record ) ;
+
+=cut
+## START of SUB
+sub getMsTypeFromString {
+    ## Retrieve Values
+    my $self = shift ;
+    my ( $record ) = @_;
+    my ( $msType ) = ( undef ) ;
+
+    if ( defined $record ) {
+    	my @tmp = split(/\n/, $record) ;
+    	foreach my $field (@tmp) {
+    		if ($field =~/AC\$MASS_SPECTROMETRY:\s+MS_TYPE\s+(.+)/) {
+				$msType = $1;
+    		}
+    	}
+    	# for db field
+    }
+    else {
+    	croak "Can't work with a undef / none existing massbank handler\n" ;
+    }
+
+    return ($msType) ;
+}
+### END of SUB
+
+=head2 METHOD getChemNamesFromString
+
+	## Description : get lits of names of a massbank record
+	## Input : $record
+	## Output : $names
+	## Usage : my ( $names ) = getChemNamesFromString( $record ) ;
+
+=cut
+## START of SUB
+sub getChemNamesFromString {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $record ) = @_ ;
+
+    my @names = () ;
+    if ( defined $record ) {
+    	my @tmp = split(/\n/, $record) ;
+    	foreach my $field (@tmp) {
+    		if ($field =~/CH\$NAME: (.*)/) {
+    			push(@names, $1 ) ;  }
+	    	else { next ; }
+    	}
+    }
+    else {
+    	croak "Can't work with a undef / none existing massbank record (string)\n" ;
+    }
+    return(\@names) ;
+}
+## END of SUB
+
+
+
+
+
+=head2 METHOD getMassBankHandler
+
+	## Description : get a massbank handler from a file
+	## Input : $record
+	## Output : $massbankHandler
+	## Usage : my ( $massbankHandler ) = getMassBankHandler ( $record ) ;
+
+=cut
+## START of SUB
+sub getMassBankHandler {
+    ## Retrieve Values
+    my $self = shift ;
+    my ( $record ) = @_;
+    my ( $massbankHandler ) = ( undef ) ;
+
+    ## TODO...
+
+    return ($massbankHandler) ;
+}
+### END of SUB
+
+=head2 METHOD get_annotations_data
+
+	## Description : permet de recuperer tous les champs d'un object massbank
+	## Input : $ms_file
+	## Output : $features
+	## Usage : my ( $features ) = get_annotations_data( $ms_file ) ;
+
+=cut
+## START of SUB
+sub get_annotations_data {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $ms_file ) = @_ ;
+
+    my @features = () ;
+    if ( ( defined $ms_file ) and ( -e $ms_file )) {
+    	open(MS, "<$ms_file") or die "Cant' read the file $ms_file\n" ;
+    	while ( my $field = <MS> ){
+    		chomp $field ;
+    		if ($field =~/PK\$ANNOTATION:(.*)/) { push( @features, $1) ;  }
+	    	else { next ; }
+    	}
+    	close(MS) ;
+    	# for db field
+    }
+    else {
+    	croak "Can't work with a undef / none existing massbank file\n" ;
+    }
+    return(\@features) ;
+}
+## END of SUB
+
+=head2 METHOD get_links_data
+
+	## Description : permet de recuperer tous les champs d'un object massbank
+	## Input : $ms_file
+	## Output : $features
+	## Usage : my ( $features ) = get_annotations_data( $ms_file ) ;
+
+=cut
+## START of SUB
+sub get_links_data {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $ms_file ) = @_ ;
+
+    my %features = () ;
+    my $control = 0 ;
+
+    my ( @CAS, @KEGG, @PUBCHEM ) = ((), (), ()) ;
+
+    if ( ( defined $ms_file ) and ( -e $ms_file )) {
+    	open(MS, "<$ms_file") or die "Cant' read the file $ms_file\n" ;
+    	while ( my $field = <MS> ){
+    		chomp $field ;
+    		if ($field =~/CH\$LINK: CAS (.*)/) { push (@CAS, $1) ; $control++; }
+    		elsif ($field =~/CH\$LINK: KEGG (.*)/) { push (@KEGG, $1) ; $control++; }
+    		elsif ($field =~/CH\$LINK: PUBCHEM CID (.*)/) { push (@PUBCHEM, $1) ; $control++; }
+    		## others !!?
+
+	    	else { next ; }
+    	}
+    	close(MS) ;
+    	# for db field
+    }
+    else {
+    	croak "Can't work with a undef / none existing massbank file\n" ;
+    }
+
+    $features{'CAS'} = \@CAS ;
+    $features{'KEGG'} = \@KEGG ;
+    $features{'PUBCHEM'} = \@PUBCHEM ;
+
+    return(\%features) ;
+}
+## END of SUB
+
+=head2 METHOD get_ms_record_links_data
+
+	## Description : permet de recuperer tous les champs d'un object massbank
+	## Input : $ms_file
+	## Output : $features
+	## Usage : my ( $features ) = get_ms_record_links_data( $ms_file ) ;
+
+=cut
+## START of SUB
+sub get_ms_record_links_data {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $ms_file ) = @_ ;
+
+    ## Internal reference for MASSBANK and RESPECT
+
+    my @massbank_id = ( 'TUE', 'GLS', 'AU', 'MSJ', 'ML','FIO', 'UF', 'CO', 'UO', 'TT', 'OUF', 'MCH', 'NU', 'KNA', 'MT', 'CE', 'KO', 'KZ', 'JEL', 'JP', 'PR', 'BML', 'CA', 'TY', 'PB', 'FU', 'EA', 'UT', 'BSU', 'WA' ) ;
+    my @respect_id = ( 'PS', 'PT', 'PM' ) ;
+
+    my $dabase_used = undef ;
+    my %db = ( 'accession' => undef, 'name' => undef ) ;
+    my $control = 0 ;
+
+    if ( $ms_file ) {
+    	my $filename = basename("$ms_file",  ".txt");
+
+    	if ( $filename =~ /(\w+)$/ ) { # keep only record id (0001-PS0002 => PS0002 or BJ0045 => BJ0045)
+    		$db{'accession'} = $1 ;
+    		$control++ ;
+    		if ( ( defined $db{'accession'} ) and ( $db{'accession'} =~ /(\D+)(\d+)/) ) {
+    			my ($key, $eval) = ($1, 0) ;
+    			foreach (@respect_id) { if ($_ eq $key) { $db{'name'} = 'RESPECT' ; $eval = 1 ; last ; } }
+    			foreach (@massbank_id) { if ($_ eq $key) { $db{'name'} = 'MASSBANK' ; $eval = 1 ; last ; } }
+    			if ( $eval == 0 ){ 	carp "The following key ($key) for $db{'accession'} has an unknown reference (not a Massbank or ReSpect source)\n" ; }
+    		}
+    	}
+    }
+    if ($control == 0) { %db = () ;  }
+	return(\%db) ;
+}
+## END of SUB
+
+
+1 ;
+
+
+__END__
+
+=head1 SUPPORT
+
+You can find documentation for this module with the perldoc command.
+
+ perldoc parser::chem::massbank.pm
+
+=head1 Exports
+
+=over 4
+
+=item :ALL is ...
+
+=back
+
+=head1 AUTHOR
+
+Franck Giacomoni E<lt>franck.giacomoni@clermont.inra.frE<gt>
+
+=head1 LICENSE
+
+This program is free software; you can redistribute it and/or modify it under the same terms as Perl itself.
+
+=head1 VERSION
+
+version 1 : 25 / 06 / 2013
+
+version 2 : ??
+
+=cut
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/lib/threader.pm	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +1,264 @@
+package lib::threader ;
+
+use strict;
+use warnings ;
+use Exporter ;
+use Carp ;
+use threads;
+use threads::shared;
+use Thread::Queue;
+use diagnostics ;
+use Data::Dumper ;
+use Carp qw (cluck croak carp) ;
+use LWP::UserAgent;
+use LWP::Simple ; ## Lib de protocole HTTP de download
+use SOAP::Lite + trace => qw(fault); ## SOAP for web service version 0.67
+import SOAP::Data qw(name);
+
+use Data::Dumper ;
+
+use vars qw($VERSION @ISA @EXPORT %EXPORT_TAGS);
+
+our $VERSION = "1.0";
+our @ISA = qw(Exporter);
+our @EXPORT = qw(threading_getRecordInfo);
+our %EXPORT_TAGS = ( ALL => [qw(threading_getRecordInfo )] );
+
+=head1 NAME
+
+My::Module - An example module
+
+=head1 SYNOPSIS
+
+    use My::Module;
+    my $object = My::Module->new();
+    print $object->as_string;
+
+=head1 DESCRIPTION
+
+This module does not really exist, it
+was made for the sole purpose of
+demonstrating how POD works.
+
+=head1 METHODS
+
+Methods are :
+
+=head2 METHOD new
+
+	## Description : new
+	## Input : $self
+	## Ouput : bless $self ;
+	## Usage : new() ;
+
+=cut
+
+sub new {
+    ## Variables
+    my $self={};
+    bless($self) ;
+    return $self ;
+}
+### END of SUB
+
+=head2 METHOD searchSpectrumWorker
+
+	## Description : work with searchSpectrum method in threading mode
+	## Input : $Qworks
+	## Output : $results
+	## Usage : my ( $results ) = searchSpectrumWorker( $Qworks ) ;
+
+=cut
+## START of SUB
+sub searchSpectrumWorker {
+	my $self = shift;
+	my ($Qworks, $server, $ion_mode, $instruments, $max, $unit, $tol, $cutoff) = @_ ;
+	my @results = () ;
+	my @fake = () ;
+
+	my $omassbank = lib::massbank_api->new() ;
+	my $soap = $omassbank->selectMassBank($server) ;
+
+	while(my $pcgroup = $Qworks->dequeue) {
+#		print Dumper $pcgroup ;
+	    my $oquery= lib::massbank_api->new() ;
+		my ($result, $num) = eval{$oquery->searchSpectrum($soap, $pcgroup->{'id'}, $pcgroup->{'mzmed'}, $pcgroup->{'into'}, $ion_mode, $instruments, $max, $unit, $tol, $cutoff) ; } or die;
+#		print "The query send to massbank return $num entries...\n" ;
+#		print Dumper $result ;
+
+		if (!defined $num) { $num = 0  ; }
+		if ($num >= 0 ) {
+			push @results, $result ;
+		}
+		else {
+			push @fake, $pcgroup ;
+		}
+    }
+	return (@results) ;
+}
+## END of SUB
+
+
+=head2 METHOD threading_getRecordInfo
+
+	## Description : prepare parallel threads - DEPRECATED
+	## Input : $soap, $list
+	## Output : $results
+	## Usage : my ( $results ) = threading_getRecordInfo( $soap, $list ) ;
+
+=cut
+## START of SUB
+sub threading_getRecordInfo {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $osoap, $list ) = @_ ;
+
+    my @results = () ;
+    my $i = 0 ; # position in the ids list
+
+    if ( ( defined $list ) ) {
+
+    	my $oquery = lib::massbank_api->new() ;
+
+    	for (my $i = 0; $i < (scalar @{$list}); $i++ ) {
+    		my $thr = threads->create( sub { $oquery->getRecordInfo($osoap, $list->[$i]) } ) ;
+    		push ( @results, $thr->join )  if $list->[$i] ;
+    	}
+    }
+    else {
+    	warn "Your input list of ids is undefined\n" ;
+    }
+    return(\@results) ;
+}
+## END of SUB
+
+
+=head2 METHOD threading_searchSpectrum
+
+	## Description : prepare parallel threads - DEPRECATED
+	## Input : $soap,
+	## Output : $results
+	## Usage : my ( $results ) = threading_searchSpectrum( $soap,  ) ;
+
+=cut
+## START of SUB
+sub threading_searchSpectrum {
+
+	## http://www.perlmonks.org/?node_id=735923
+	## http://www.nntp.perl.org/group/perl.ithreads/2003/05/msg696.html
+	## http://stackoverflow.com/questions/15222480/web-service-using-perl-wsdl-and-multi-threading-does-not-working
+	## Retrieve Values
+    my $self = shift ;
+    my ( $osoap, $pcgroup_list, $pcgroups, $ion_mode, $instruments, $max, $unit, $tol, $cutoff ) = @_ ;
+
+    my @results = () ;
+    my $n = 6 ; # position in the ids list
+
+    if ( ( defined $pcgroups ) ) {
+
+    	print Dumper $pcgroups ;
+
+    	my $oquery = lib::massbank_api->new() ;
+
+    	foreach my $pc (@{$pcgroup_list}) {
+
+    		print "\t---> Create a thread for pcgroup n-$pc\n" ;
+
+    		my $thr = threads->create(
+    			sub {
+    					$oquery->searchSpectrum($osoap, $pcgroups->{$pc}{'mzmed'}, $pcgroups->{$pc}{'into'}, $ion_mode, $instruments, $max, $unit, $tol, $cutoff) ;
+    			}
+    		) ;
+    		push ( @results, $thr->join ) ;
+    	} ## end foreach
+    }
+    else {
+    	warn "Your input list of ids is undefined\n" ;
+    }
+    return(\@results) ;
+}
+## END of SUB
+
+
+=head2 METHOD thread_and_queue_searchSpectrum
+
+	## Description : prepare parallel and queuing threads - DEPRECATED
+	## Input : $soap,
+	## Output : $results
+	## Usage : my ( $results ) = thread_and_queue_searchSpectrum( $soap,  ) ;
+
+=cut
+## START of SUB
+sub thread_and_queue_searchSpectrum {
+#    my $self = shift;
+#    my ( ) = @_;
+#
+#    our $THREADS = 10;
+#	my $Qwork = new Thread::Queue;
+#	my $Qresults = new Thread::Queue;
+#
+#	## Create the pool of workers
+#	my @pool = map{
+#	    threads->create( \&worker, $Qwork, $Qresults )
+#	} 1 .. $THREADS;
+#
+#	## Get the work items (from somewhere)
+#	## and queue them up for the workers
+#	while( my $workItem = getWorkItems() ) {
+#	    $Qwork->enqueue( $workItem );
+#	}
+#
+#	## Tell the workers there are no more work items
+#	$Qwork->enqueue( (undef) x $THREADS );
+#
+#	## Process the results as they become available
+#	## until all the workers say they are finished.
+#	for ( 1 .. $THREADS ) {
+#	    while( my $result = $Qresults->dequeue ) {
+#
+#	        ## Do something with the result ##
+#	        print $result;
+#	    }
+#	}
+#
+#	## Clean up the threads
+#	$_->join for @pool;
+}
+## END of SUB
+
+
+
+1 ;
+
+
+__END__
+
+=head1 SUPPORT
+
+You can find documentation for this module with the perldoc command.
+
+ perldoc XXX.pm
+
+=head1 Exports
+
+=over 4
+
+=item :ALL is ...
+
+=back
+
+=head1 AUTHOR
+
+Franck Giacomoni E<lt>franck.giacomoni@clermont.inra.frE<gt>
+
+=head1 LICENSE
+
+This program is free software; you can redistribute it and/or modify it under the same terms as Perl itself.
+
+=head1 VERSION
+
+version 1 : xx / xx / 201x
+
+version 2 : ??
+
+=cut
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/lib/writter.pm	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +1,300 @@
+package lib::writter ;
+
+use strict;
+use warnings ;
+use Exporter ;
+use Carp ;
+
+use Data::Dumper ;
+use JSON ;
+use HTML::Template ;
+
+use vars qw($VERSION @ISA @EXPORT %EXPORT_TAGS);
+
+our $VERSION = "1.0";
+our @ISA = qw(Exporter);
+our @EXPORT = qw( write_csv_skel write_xls_skel write_json_skel write_html_skel );
+our %EXPORT_TAGS = ( ALL => [qw( write_csv_skel write_xls_skel write_json_skel write_html_skel )] );
+
+=head1 NAME
+
+My::Module - An example module
+
+=head1 SYNOPSIS
+
+    use My::Module;
+    my $object = My::Module->new();
+    print $object->as_string;
+
+=head1 DESCRIPTION
+
+This module does not really exist, it
+was made for the sole purpose of
+demonstrating how POD works.
+
+=head1 METHODS
+
+Methods are :
+
+=head2 METHOD new
+
+	## Description : new
+	## Input : $self
+	## Ouput : bless $self ;
+	## Usage : new() ;
+
+=cut
+
+sub new {
+    ## Variables
+    my $self={};
+    bless($self) ;
+    return $self ;
+}
+### END of SUB
+
+=head2 METHOD write_csv_skel
+
+	## Description : prepare and write csv output file
+	## Input : $csv_file, $rows
+	## Output : $csv_file
+	## Usage : my ( $csv_file ) = write_csv_skel( $csv_file, $rows ) ;
+
+=cut
+## START of SUB
+sub write_csv_skel {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $csv_file, $rows ) = @_ ;
+
+    my $ocsv = lib::csv::new( {is_binary => 1 , quote_binary => 0, quote_char => undef }) ;
+	my $csv = $ocsv->get_csv_object("\t") ;
+	$ocsv->write_csv_from_arrays($csv, $$csv_file, $rows) ;
+
+    return($csv_file) ;
+}
+## END of SUB
+
+=head2 METHOD write_xls_skel
+
+	## Description : prepare and write xls output file
+	## Input : $xls_file, $rows
+	## Output : $xls_file
+	## Usage : my ( $xls_file ) = write_xls_skel( $xls_file, $rows ) ;
+
+=cut
+## START of SUB
+sub write_xls_skel {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $out_xls, $mzs, $pcs, $pcgroups, $records ) = @_ ;
+
+    my $results = undef ;
+    my $i = 0 ;
+
+    open(XLS, '>:utf8', "$$out_xls") or die "Cant' create the file $$out_xls\n" ;
+    print XLS "ID\tPCGROUP\tQuery(Da)\tScore\tMetabolite_name\tCpd_Mw(Da)\tFormula\tAdduct\tMASSBANK_ID\tInstrument\tMS_level\n" ;
+
+    $results = ['ID','PCGROUP','Query(Da)','Score','Metabolite_name','Cpd_Mw(Da)','Formula','Adduct','MASSBANK_ID','Instrument','MS_level'] ;
+
+    foreach my $pc (@{$pcs}) {
+
+    	if ($pcgroups->{$pc}) {
+#    		print "------>$pc - $pcgroups->{$pc}{annotation}{num_res}\n" ;
+
+    		if ( $pcgroups->{$pc}{'annotation'} ) {
+    			my $result = undef ;
+    			my $well_id = "mz_0".sprintf("%04s", $i+1 ) ;
+
+    			if ($pcgroups->{$pc}{'annotation'}{'num_res'} > 0) {
+
+    				my @entries = @{$pcgroups->{$pc}{'annotation'}{'res'} } ;
+    				my $status = undef ;
+    				foreach my $entry (@entries) {
+    					my $match = undef ;
+    					## manage if the queried mz is really in the mzs spectrum list...
+
+    					if ( $pcgroups->{$pc}{'enrich_annotation'}{$mzs->[$i]} ) {
+
+    						my @matching_ids = @{$pcgroups->{$pc}{'enrich_annotation'}{$mzs->[$i]}} ;
+
+    						##
+    						if ( scalar @matching_ids == 0 ) {
+    							$result .= $well_id."\t".$pc."\t".$mzs->[$i]."\t".'0'."\t".'UNKNOWN'."\t".'NA'."\t".'NA'."\t".'NA'."\t".'NA'."\t".'NA'."\t".'NA'."\n" ;
+	    						print XLS "$well_id\t$pc\t$mzs->[$i]\t0\tNA\tNA\tNA\tNA\tNA\tNA\tNA\n" ;
+	    						last ;
+    						}
+    						else {
+    							# search the massbank matched id
+    							foreach (@matching_ids) {
+	    							if ($_ eq $entry->{'id'} ) {
+	    								$match = 'TRUE' ;
+	    								last ;
+	    							}
+	    						}
+
+	    						if ( ( defined $match ) and ($match eq 'TRUE') ) {
+	    							## sort by ['ID','PCGROUP','Query(Da)','Score','Metabolite_name','Cpd_Mw(Da)','Formula','Adduct','MASSBANK_ID','Instrument','MS_level']
+
+			    					## print mz_id
+				    				if ($mzs->[$i]) { 	print XLS "$well_id\t" ; $result .= $well_id."\t" ; 	}
+				    				else {				print XLS "NA\t" ; }
+				    				## print submitted pcgroup
+				    				if ($pc ) { 	 print XLS "$pc\t" ; $result .= $pc."\t" ; 	} ## pb de clean de la derniere ligne !!!!!!
+				    				else {		print XLS "NA\t" ; }
+				    				## print Query(Da)
+				    				if ($mzs->[$i]) { 	print XLS "$mzs->[$i]\t" ; $result .= $mzs->[$i]."\t" ; 	}
+				    				else {				print XLS "NA\t" ; }
+
+				    				## print Score
+				    				if ($entry->{'score'}) { 	print XLS "$entry->{'score'}\t" ; $result .= $entry->{'score'}."\t" ; 	}
+				    				else {				print XLS "NA\n" ; }
+				    				## print Met_name
+				    				if ($entry->{'id'}) { 	print XLS "$records->{$entry->{'id'}}{names}[0]\t" ; $result .= $records->{$entry->{'id'}}{names}[0]."\t" ; 	}
+				    				else {				print XLS "NA\t" ; }
+				    				## print Cpd_mw
+				    				if ($entry->{'exactMass'}) { 	print XLS "$entry->{'exactMass'}\t" ; $result .= $entry->{'exactMass'}."\t" ; 	}
+				    				else {				print XLS "NA\t" ; }
+				    				## print Formula
+				    				if ($entry->{'formula'}) { 	print XLS "$entry->{'formula'}\t" ; $result .= $entry->{'formula'}."\t" ; 	}
+				    				else {				print XLS "NA\t" ; }
+				    				## print Adduct (precursor type)
+				    				if ($entry->{'id'}) { 	print XLS "$records->{$entry->{'id'}}{precursor_type}\t" ; $result .= $records->{$entry->{'id'}}{precursor_type}."\t" ; 	}
+				    				else {				print XLS "NA\t" ; }
+				    				## print Massbank ID
+				    				if ($entry->{'id'}) { 	print XLS "$entry->{'id'}\t" ; $result .= $entry->{'id'}."\t" ; 	}
+				    				else {				print XLS "NA\t" ; }
+				    				## print Instrument
+				    				if ($entry->{'id'}) { 	print XLS "$records->{$entry->{'id'}}{instrument_type}\t" ; $result .= $records->{$entry->{'id'}}{instrument_type}."\t" ; 	}
+				    				else {				print XLS "NA\t" ; }
+				    				## print MS_Level
+									if ($entry->{'id'}) { 	print XLS "$records->{$entry->{'id'}}{ms_type}\n" ; $result .= $records->{$entry->{'id'}}{ms_type}."\n" ; 	}
+				    				else {				print XLS "NA\n" ; }
+
+	    						}
+	    						## else match is not TRUE
+	    						else {
+	    							next ;
+	    						}
+    						}
+    					}
+    				} ## End foreach entries
+    			}
+    			else {
+    				$result .= $well_id."\t".$pc."\t".$mzs->[$i]."\t".'0'."\t".'UNKNOWN'."\t".'NA'."\t".'NA'."\t".'NA'."\t".'NA'."\t".'NA'."\t".'NA'."\n" ;
+    				print XLS "$well_id\t$pc\t$mzs->[$i]\t0\tNA\tNA\tNA\tNA\tNA\tNA\tNA\n" ;
+    			}
+    		}
+    		else{
+    			warn "Not possible to get number of found ids on MassBank\n" ;
+    		}
+    	}
+    	else {
+    		croak "No such pc group exists in your pcgroups object - No xls written\n" ;
+    	}
+    	$i++ ;
+
+    } ## End foreach pcs
+
+	close(XLS) ;
+    return($results) ;
+}
+## END of SUB
+
+=head2 METHOD write_json_skel
+
+	## Description : prepare and write json output file
+	## Input : $json_file, $scalar
+	## Output : $json_file
+	## Usage : my ( $json_file ) = write_json_skel( $csv_file, $scalar ) ;
+
+=cut
+## START of SUB
+sub write_json_skel {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $json_file, $scalar ) = @_ ;
+
+    my $utf8_encoded_json_text = encode_json $scalar ;
+    open(JSON, '>:utf8', "$$json_file") or die "Cant' create the file $$json_file\n" ;
+    print JSON $utf8_encoded_json_text ;
+    close(JSON) ;
+
+    return($json_file) ;
+}
+## END of SUB
+
+=head2 METHOD write_html_skel
+
+	## Description : prepare and write the html output file
+	## Input : $html_file_name, $html_object, $html_template
+	## Output : $html_file_name
+	## Usage : my ( $html_file_name ) = write_html_skel( $html_file_name, $html_object ) ;
+
+=cut
+## START of SUB
+sub write_html_skel {
+	## Retrieve Values
+    my $self = shift ;
+    my ( $html_file_name,  $html_object, $pages , $search_condition, $html_template, $js_path, $css_path ) = @_ ;
+
+    my $html_file = $$html_file_name ;
+
+    if ( defined $html_file ) {
+		open ( HTML, ">$html_file" ) or die "Can't create the output file $html_file " ;
+
+		if (-e $html_template) {
+			my $ohtml = HTML::Template->new(filename => $html_template);
+			$ohtml->param(  JS_GALAXY_PATH => $js_path, CSS_GALAXY_PATH => $css_path  ) ;
+			$ohtml->param(  CONDITIONS => $search_condition  ) ;
+			$ohtml->param(  PAGES_NB => $pages  ) ;
+			$ohtml->param(  PAGES => $html_object  ) ;
+			print HTML $ohtml->output ;
+		}
+		else {
+			croak "Can't fill any html output : No template available ($html_template)\n" ;
+		}
+
+		close (HTML) ;
+    }
+    else {
+    	croak "No output file name available to write HTML file\n" ;
+    }
+    return(\$html_file) ;
+}
+## END of SUB
+
+1 ;
+
+
+__END__
+
+=head1 SUPPORT
+
+You can find documentation for this module with the perldoc command.
+
+ perldoc writter.pm
+
+=head1 Exports
+
+=over 4
+
+=item :ALL is ...
+
+=back
+
+=head1 AUTHOR
+
+Franck Giacomoni E<lt>franck.giacomoni@clermont.inra.frE<gt>
+
+=head1 LICENSE
+
+This program is free software; you can redistribute it and/or modify it under the same terms as Perl itself.
+
+=head1 VERSION
+
+version 1 : 14 / 08 / 2015
+
+version 2 : ??
+
+=cut
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/massbank.tmpl	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +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 MassBank (by spectra) queries - All results</title><link rel="stylesheet" type="text/css" href="css.php" media="all"><link rel="stylesheet" type="text/css" href="<TMPL_VAR NAME=CSS_GALAXY_PATH>/simplePagination.css"/><!-- JavaScript --><script src="https://ajax.googleapis.com/ajax/libs/jquery/1.7.2/jquery.min.js"></script><script src="<TMPL_VAR NAME=JS_GALAXY_PATH>/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 MASSBANK queries - <TMPL_VAR NAME=CONDITIONS></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;"><!-- Pcgroup --><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;"><!-- MS type --><col style="width:20px;"><!-- ion/prec. type--><col style="width:80px;"><!-- Instrument type--><col style="width:60px;"><!-- score--><col style="width:60px;"><!-- INCHI--><thead><th>ID from input</th><th>PCGroup</th><th>Mass (m/z)</th><th>Metabolite name</th><th>Compound ID</th><th>Formula</th><th>Compound MW (Da)</th><th>MS type</th><th>ion/prec. type</th><th>Instr. type</th><th>Score</th><th>InChI Identifier</th></thead><TMPL_LOOP NAME=PAGES><tbody class="select" id="page-id-<TMPL_VAR NAME=PAGE_NB>"><TMPL_LOOP NAME=MASSES><tr class="<TMPL_VAR NAME=MZ_COLOR>"><td class="ca" ><TMPL_VAR NAME=MASSES_ID_QUERY></td><td id="<TMPL_VAR NAME=MASSES_NB>" class="ca" ><TMPL_VAR NAME=MASSES_PCGROUP_QUERY></td><td class="ca"><TMPL_VAR NAME=MASSES_MZ_QUERY></td><td class="ca" colspan="9"></td></tr><TMPL_LOOP NAME=ENTRIES><tr class="<TMPL_VAR NAME=ENTRY_COLOR>"><td class="ca" colspan="3"></td><td class="ca"><TMPL_VAR NAME=ENTRY_ENTRY_NAME></td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=<TMPL_VAR NAME=ENTRY_ENTRY_ID2>" target="_blank" class="btn"><TMPL_VAR NAME=ENTRY_ENTRY_ID></a></td><td class="ca"><TMPL_VAR NAME=ENTRY_FORMULA></td><td class="ca"><TMPL_VAR NAME=ENTRY_CPD_MZ></td><td class="ca"><TMPL_VAR NAME=ENTRY_MS_TYPE></td><td class="ca"><TMPL_VAR NAME=ENTRY_PRECURSOR_TYPE></td><td class="ca"><TMPL_VAR NAME=ENTRY_INSTRUMENT_TYPE></td><td class="ca"><TMPL_VAR NAME=ENTRY_SCORE></td><td class="ca"><TMPL_VAR NAME=ENTRY_ENTRY_INCHI></td></tr></TMPL_LOOP></TMPL_LOOP></tbody></TMPL_LOOP></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: <TMPL_VAR NAME=PAGES_NB>,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
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/massbank_ws_searchspectrum.pl	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +1,423 @@
+#!perl
+
+## script  : XXX.pl
+
+## Notes :
+#	-> manage score sorting : Cleaned_pcGroups done but not in outputs !
+
+#=============================================================================
+#                              Included modules and versions
+#=============================================================================
+## Perl modules
+use strict ;
+use warnings ;
+use Carp qw (cluck croak carp) ;
+
+use threads;
+use threads::shared;
+use Thread::Queue;
+
+use Data::Dumper ;
+use Getopt::Long ;
+use POSIX ;
+use FindBin ; ## Allows you to locate the directory of original perl script
+
+## Specific Perl Modules (PFEM)
+use lib $FindBin::Bin ;
+my $binPath = $FindBin::Bin ;
+use lib::csv  qw( :ALL ) ;
+use lib::conf  qw( :ALL ) ;
+
+## Dedicate Perl Modules (Home made...)
+use lib::massbank_api qw( :ALL ) ;
+use lib::threader qw(:ALL) ;
+use lib::mapper qw(:ALL) ;
+use lib::writter qw(:ALL) ;
+use lib::massbank_parser qw(:ALL) ;
+
+
+
+## Initialized values
+my ($help, $mzs_file, $col_mz, $col_int, $col_pcgroup, $line_header ) = ( undef, undef, undef, undef, undef,undef, undef ) ;
+my ($server, $ion_mode, $score_threshold, $instruments, $max, $unit, $tol, $cutoff) = ( undef, undef, undef, undef, undef, undef, undef ) ;
+my ($output_json, $output_tabular, $output_xlsx, $output_html ) = ( undef, undef, undef, undef ) ;
+
+## Local values ONLY FOR TEST :
+#my $server = 'JP' ;
+#my $threading_threshold = 6 ;
+
+#=============================================================================
+#                                Manage EXCEPTIONS
+#=============================================================================
+&GetOptions ( 	"help|h"     		=> \$help,       # HELP
+				"masses:s"			=> \$mzs_file,
+				"col_mz:i"			=> \$col_mz,
+				"col_int:i"			=> \$col_int, ## optionnal
+				"col_pcgroup:i"		=> \$col_pcgroup,
+				"lineheader:i"		=> \$line_header,
+				"mode:s"			=> \$ion_mode,
+				"score_threshold:f"	=> \$score_threshold,
+				"instruments:s"		=> \$instruments, # advanced -> to transform into string with comma => done !
+				"max:i"				=> \$max, # advanced
+				"unit:s"			=> \$unit, # advanced
+				"tolerance:f"		=> \$tol,
+				"cutoff:i"			=> \$cutoff, # advanced : intensity cutoff
+				"server:s"			=> \$server, ## by default JP and # advanced
+				"output_json:s"		=> \$output_json,
+				"output_xlsx:s"		=> \$output_xlsx,
+				"output_tabular:s"	=> \$output_tabular,
+				"output_html:s"		=> \$output_html,
+            ) ;
+
+## if you put the option -help or -h function help is started
+if ( defined($help) ){ &help ; }
+
+#=============================================================================
+#                                MAIN SCRIPT
+#=============================================================================
+
+## -------------- Conf file ------------------------ :
+my ( $CONF ) = ( undef ) ;
+foreach my $conf ( <$binPath/*.cfg> ) {
+	my $oConf = lib::conf::new() ;
+	$CONF = $oConf->as_conf($conf) ;
+}
+
+## -------------- HTML template file ------------------------ :
+foreach my $html_template ( <$binPath/*.tmpl> ) { $CONF->{'HTML_TEMPLATE'} = $html_template ; }
+
+## Main variables :
+my ($pcs, $mzs, $into, $complete_rows, $pcgroups) = (undef, undef, undef, undef, undef) ;
+
+## manage csv file containing list of masses (every thing is manage in jar)
+if ( ( defined $mzs_file ) and ( $mzs_file ne "" ) and ( -e $mzs_file ) ) {
+
+	## parse csv ids and masses
+	my $is_header = undef ;
+	my $ocsv = lib::csv->new() ;
+	my $csv = $ocsv->get_csv_object( "\t" ) ;
+	if ( ( defined $line_header ) and ( $line_header > 0 ) ) { $is_header = 'yes' ;    }
+	$pcs = $ocsv->get_value_from_csv_multi_header( $csv, $mzs_file, $col_pcgroup, $is_header, $line_header ) ; ## retrieve pc values on csv
+	$mzs = $ocsv->get_value_from_csv_multi_header( $csv, $mzs_file, $col_mz, $is_header, $line_header ) ; ## retrieve mz values on csv
+	$into = $ocsv->get_value_from_csv_multi_header( $csv, $mzs_file, $col_int, $is_header, $line_header ) if ( defined $col_int ); ## retrieve into values on csv // optionnal in input files
+	$complete_rows = $ocsv->parse_csv_object($csv, \$mzs_file) ; ## parse all csv for output csv build
+
+	## manage input file with no into colunm / init into with a default value of 10
+	if ( !defined $col_int ) {
+		my $nb_mzs = scalar(@{$mzs}) ;
+		my @intos = map {10} (0..$nb_mzs-1) ;
+		my $nb_intos = scalar(@intos) ;
+		if ($nb_intos == $nb_mzs) { $into = \@intos ;	}
+		else { carp "A difference exists between intensity and mz values\n" }
+	}
+
+	## manage instruments string to array_ref
+	if (defined $instruments ) {
+		if ($instruments eq '') { ## in xml : can select nothing...
+			$instruments = ['all'] ;
+		}
+		else {
+			my @instruments = split(/,/, $instruments) ;
+			$instruments = \@instruments ;
+		}
+	}
+
+
+	## Build pcgroups with their features :
+	my $omap = lib::mapper->new() ;
+	$pcgroups = $omap->get_pcgroups($pcs, $mzs, $into ) ;
+	my $pcgroup_list = $omap->get_pcgroup_list($pcs ) ;
+
+#	print Dumper $pcgroups ;
+
+	my $pc_num = 0 ;
+	$pc_num = scalar(@{$pcgroup_list}) ;
+
+	## manage a list of query pc_group dependant:
+	if ($pcgroups) {
+		## - - - - - - -  - - - - -  - - - -  - - - - - Multithreadind mode if pcgroups > 6 - - - - - - - - - - - - - - - -
+		if ($pc_num > $CONF->{'THREADING_THRESHOLD'}) {
+			print $server."\n" ;
+			print "\n------  ** ** ** Using multithreading mode ** ** ** --------\n\n" ;
+			my $time_start = time ;
+
+			our $NBTHREADS = $CONF->{'THREADING_THRESHOLD'} ;
+
+#			use constant THREADS => 6 ;
+			my $Qworks = Thread::Queue->new();
+			my @threads = () ;
+			my @queries = () ;
+			my @Qresults = () ;
+
+			foreach my $pc_group_id (keys %{$pcgroups}) {
+				push (@queries, $pcgroups->{$pc_group_id}) if $pcgroups->{$pc_group_id} ;
+			}
+
+			for (1..$NBTHREADS) {
+				my $oworker = lib::threader->new ;
+			    push @threads, threads->create(sub { $oworker->searchSpectrumWorker($Qworks, $server, $ion_mode, $instruments, $max, $unit, $tol, $cutoff) ; } ) ;
+			}
+
+			$Qworks->enqueue(@queries);
+			$Qworks->enqueue(undef) for 1..$NBTHREADS;
+			push @Qresults, $_->join foreach @threads;
+
+
+			my $time_end = time ;
+			my $seconds = $time_end-$time_start ;
+			print "\n------  Time used in multithreading mode : $seconds seconds --------\n\n" ;
+
+#			print Dumper @Qresults ;
+
+			## controle number of returned queries :
+			my $massbank_results_num = 0 ;
+			$massbank_results_num = scalar @Qresults ;
+
+			if ( $massbank_results_num == $pc_num ) {
+				## Map @Qresults with annotation hash : pcgroup_id in @Qresults (pcgroup2) // id in $pcgroups (pcgroup2)
+				foreach my $result (@Qresults) {
+					## manage annotation part
+					if ($result->{'pcgroup_id'}) {
+						if ($pcgroups->{$result->{'pcgroup_id'}}) {
+							$pcgroups->{$result->{'pcgroup_id'}}{'annotation'} = $result ;
+						}
+						else { carp "Carefull : no mapping possible between massbank results and initial pcgroups data\n";}
+					}
+					else { carp "Carefull : no pcgroup id defined in massbank results\n"; }
+
+					## manage massbank_ids part
+					if ($result->{'res'}) {
+						my @tmp_res = map {$_->{'id'}} @{$result->{'res'}} ;
+						$pcgroups->{$result->{'pcgroup_id'}}{'massbank_ids'} = \@tmp_res ;
+					}
+				}
+			}
+			else {
+				croak "[ERROR] : problem between massbank results number and pcgroups number\n";
+			}
+		}
+		## - - - - - - -  - - - - -  - - - -  - - - - - mono thread mode if pcgroups <= 6 - - - - - - - - - - - - - - - -
+		else {
+			## connexion
+#			print $server."\n" ;
+			my $omassbank = lib::massbank_api->new() ;
+			my $soap = $omassbank->selectMassBank($server) ;
+			print "\n------  ** ** ** Using batch mode ** ** ** --------\n\n" ;
+			my $time_start = time ;
+			foreach my $pcgroup (keys %{$pcgroups}) {
+				## searchSpectrum via SOAP
+				print "Annot pcgroup n-$pcgroup\n" ;
+				my $oquery = lib::massbank_api->new() ;
+				my ($results, $num) = $oquery->searchSpectrum($soap, $pcgroups->{$pcgroup}{'id'}, $pcgroups->{$pcgroup}{'mzmed'}, $pcgroups->{$pcgroup}{'into'}, $ion_mode, $instruments, $max, $unit, $tol, $cutoff) ;
+				$pcgroups->{$pcgroup}{'annotation'} = $results ;
+	#			print Dumper $results ;
+			}
+			my $time_end = time ;
+			my $seconds = $time_end-$time_start ;
+			print "\n------  Time used in foreach mode: $seconds seconds --------\n\n" ;
+		}
+	}
+	else {
+		croak "The pcgroup object is not defined\n" ;
+	}
+#	print "Init pcGroups results are\n"  ;
+#	print Dumper $pcgroups ;
+
+} ## End of elsif "defined $mzs_file"
+else {
+	warn "[WARN] Can't use Massbank WS service without an existing input tabular file\n" ;
+	&help ;
+}
+
+## Clean zone - use threshold on massbank entry returned score
+my $omap = lib::mapper->new() ;
+my $cleaned_pcgroups = $omap->filter_pcgroup_res($pcgroups, $score_threshold) ;
+
+#print "Cleaned_pcGroups are\n" ;
+#print Dumper $cleaned_pcgroups ;
+
+## add min/max value of each mzmed in the pc_group
+my $pcgroups_with_intervales = $omap->add_min_max_for_pcgroup_res($cleaned_pcgroups, $tol ) ;
+
+#print "pcGroups_with_intervales are\n" ;
+#print Dumper $pcgroups_with_intervales ;
+
+
+## search in the local indexed db - - - TODO - - -
+
+## OR search new ones
+
+## get all unique Massbank Ids found
+my $oids = lib::mapper->new() ;
+my $all_massbank_ids = $omap->compute_ids_from_pcgroups_res($cleaned_pcgroups) ;
+
+## get entries on the MassBank server by ID by pieces of 10
+my $omapper = lib::mapper->new() ;
+my $recordList = $omapper->get_massbank_records_by_chunk ($server, $all_massbank_ids, 10) ;
+#print "\n\nRecords are\n" ;
+#print Dumper $recordList ;
+#print Dumper $all_massbank_ids ;
+
+## foreach record - get id and peaks - create a object
+my %records = ();
+foreach (@$recordList) {
+	## parse record handles
+	my $parser = lib::massbank_parser->new() ;
+	my $id = $parser->getIdFromString($_) ;
+	$records{$id}{'peaks'} = $parser->getPeaksFromString($_) ;
+	$records{$id}{'names'} = $parser->getChemNamesFromString($_) ;
+	$records{$id}{'instrument_type'} = $parser->getInstrumentTypeFromString($_) ;
+	$records{$id}{'precursor_type'} = $parser->getPrecursorTypeFromString($_) ;
+	$records{$id}{'ms_type'} = $parser->getMsTypeFromString($_) ;
+	$records{$id}{'formula'} = $parser->getFormulaFromString($_) ;
+	$records{$id}{'exact_mz'} = $parser->getExactMzFromString($_) ;
+	$records{$id}{'inchi'} = $parser->getInchiFromString($_) ;
+}
+#print Dumper %records ;
+
+## Map pc_groups and records
+my $well_annoted_pcGroups = $omapper->mapGroupsWithRecords($pcgroups_with_intervales, \%records) ;
+
+#print Dumper $well_annoted_pcGroups ;
+
+## Output writting :
+my ( $massbank_matrix ) = ( undef ) ;
+
+## XLS OUTPUT -- new format
+if (  (defined $output_xlsx) and  (defined $well_annoted_pcGroups) and  (defined $mzs) and  (defined $pcs)  ) {
+	my $owritter = lib::writter->new() ;
+	$owritter->write_xls_skel(\$output_xlsx, $mzs, $pcs, $well_annoted_pcGroups, \%records) ;
+}
+
+## CSV OUTPUT
+if (  (defined $output_tabular) and  (defined $well_annoted_pcGroups) and  (defined $pcs) and  (defined $mzs) ) {
+	my $omapper = lib::mapper->new() ;
+	if ( ( defined $line_header ) and ( $line_header == 1 ) ) { $massbank_matrix = $omapper->set_massbank_matrix_object('massbank', $pcs, $mzs, $well_annoted_pcGroups, \%records ) ; }
+	elsif ( ( defined $line_header ) and ( $line_header == 0 ) ) { $massbank_matrix = $omapper->set_massbank_matrix_object(undef, $pcs, $mzs, $well_annoted_pcGroups, \%records ) ; }
+
+	$massbank_matrix = $omapper->add_massbank_matrix_to_input_matrix($complete_rows, $massbank_matrix) ;
+	my $owritter = lib::writter->new() ;
+	$owritter->write_csv_skel(\$output_tabular, $massbank_matrix) ;
+}
+
+my $json_scalar = undef ;
+## JSON OUTPUT
+if (  (defined $output_json) and  (defined $well_annoted_pcGroups) and  (defined $mzs) and  (defined $pcs)  ) {
+	my $omapper = lib::mapper->new() ;
+	$json_scalar = $omapper->map_pc_to_generic_json($pcs, $well_annoted_pcGroups, \%records) ;
+	my $owritter = lib::writter->new() ;
+	$owritter->write_json_skel(\$output_json, $json_scalar) ;
+}
+
+## HTML OUTPUT -- TODO
+if (  (defined $output_html) and  (defined $json_scalar)  ) {
+
+#	print Dumper $json_scalar ;
+
+	## Uses N mz and theirs entries per page (see config file).
+	# how many pages you need with your input mz list?
+	my $nb_pages_for_html_out = ceil( scalar(@{$mzs} ) / $CONF->{HTML_ENTRIES_PER_PAGE} )  ;
+
+	## Search condition:
+	my $search_condition = "Search params : Molecular specie = $ion_mode / delta ($unit) = $tol / Score threshold = $score_threshold and max hit = $max per pcgroup" ;
+
+	my $oHtml = lib::mapper->new() ;
+	my ($tbody_object) = $oHtml->set_html_tbody_object( $nb_pages_for_html_out, $CONF->{HTML_ENTRIES_PER_PAGE} ) ;
+	($tbody_object) = $oHtml->add_mz_to_tbody_object($tbody_object, $CONF->{HTML_ENTRIES_PER_PAGE}, $mzs, $json_scalar) ;
+	($tbody_object) = $oHtml->add_entries_to_tbody_object($tbody_object, $CONF->{HTML_ENTRIES_PER_PAGE}, $mzs, $json_scalar) ;
+
+	my $oWritter = lib::writter->new() ;
+	$oWritter->write_html_skel(\$output_html, $tbody_object, $nb_pages_for_html_out, $search_condition, $CONF->{'HTML_TEMPLATE'}, $CONF->{'JS_GALAXY_PATH'}, $CONF->{'CSS_GALAXY_PATH'}) ;
+}
+else {
+	warn "[WARN] The html output file or the json iss not defined\n" ;
+}
+
+
+
+
+
+
+
+#====================================================================================
+# Help subroutine called with -h option
+# number of arguments : 0
+# Argument(s)        :
+# Return           : 1
+#====================================================================================
+sub help {
+	print STDERR "
+massbank_ws_searchspectrum.pl
+
+# massbank_ws_searchspectrum.pl is a script to use SOAP massbank webservice and send specific queries about spectra searches.
+# Input : a list of mzs, intensities, pcgroup.
+# Author : Franck Giacomoni
+# Email : franck.giacomoni\@clermont.inra.fr
+# Version : 1.0
+# Created : 20/01/2017
+USAGE :
+		massbank_ws_searchspectrum.pl -help OR
+
+		massbank_ws_searchspectrum.pl
+			-masses [name of input file] -col_id -col_mz -col_int -col_pcgroup -lineheader
+			-mode [ion mode : Positive, Negative or Both ]
+			-score_threshold [Ignore Massbank results with a score lower than the defined threshold]
+			-instruments [array of string: all or values obtained by getInstrumentTypes method]
+			-max [0 is all results or int]
+			-unit [unit or ppm]
+			-tolerance [Tolerance of values of m/z of peaks: 0.3 unit or 50 ppm]
+			-cutoff [Ignore peaks whose intensity is not larger than the value of cutoff. Default: 50)]
+			-server [name of the massbank server : EU or JP only]
+			-output_json [ouput file for JSON]
+			-output_xls [ouput file for XLS]
+			-output_tabular [ouput file for TABULAR]
+
+		";
+	exit(1);
+}
+
+## END of script - F Giacomoni
+
+__END__
+
+=head1 NAME
+
+ XXX.pl -- script for
+
+=head1 USAGE
+
+ XXX.pl -precursors -arg1 [-arg2]
+ or XXX.pl -help
+
+=head1 SYNOPSIS
+
+This script manage ...
+
+=head1 DESCRIPTION
+
+This main program is a ...
+
+=over 4
+
+=item B<function01>
+
+=item B<function02>
+
+=back
+
+=head1 AUTHOR
+
+Franck Giacomoni E<lt>franck.giacomoni@clermont.inra.frE<gt>
+Yann Guitton
+
+=head1 LICENSE
+
+This program is free software; you can redistribute it and/or modify it under the same terms as Perl itself.
+
+=head1 VERSION
+
+version 1 : 05 / 01 / 2016
+
+version 2 : ??
+
+=cut
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/massbank_ws_searchspectrum.xml	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +1,268 @@
+<tool id="massbank_ws_searchspectrum" name="MassBank spectrum searches" version="2017-02-06">
+  <description>
+       : Search by pseudo-spectra on a High Quality Mass Spectral Database.
+  </description>
+  <requirements>
+    <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="1.71">perl-uri</requirement>
+    <requirement type="package" version="1.33">perl-text-csv</requirement>
+    <requirement type="package" version="2.90">perl-json</requirement>
+  </requirements>
+  <stdio>
+    <exit_code level="fatal" range="1"/>
+  </stdio>
+  <command><![CDATA[
+	perl $__tool_directory__/massbank_ws_searchspectrum.pl -masses "${variableMetadata_in}" -col_mz "$col_mz" -col_pcgroup "$col_pcgroup" -score_threshold "$score_threshold"
+		#if str($header.header_choice) == "true":
+			-lineheader "${header.nbheader}"
+		#end if
+
+		#if str($intensity.colint_choice) == "true":
+			-col_int "${intensity.col_int}"
+		#end if
+
+		#if str($mode) == "Positive,Negative":
+			-mode "both"
+		#else:
+			-mode "$mode"
+		#end if
+
+		#if str($advanced.advanced_settings) == "false":
+			-instruments "all" -max "10" -unit "unit" -tolerance "0.3" -cutoff "50" -server "JP"
+		#else:
+			-instruments "${advanced.instruments}" -max "${advanced.max}"
+			-unit "${advanced.mz_tolerance.unit}" -tolerance "${advanced.mz_tolerance.tolerance}"
+			-cutoff "${advanced.cutoff}" -server "${advanced.server}"
+		#end if
+
+		-output_tabular "$variableMetadata_out"
+		-output_xlsx "$massBankSpectraOutXlsx"
+		-output_json "$massBankSpectraOutJson"
+		-output_html "$massBankSpectraOutWeb"
+
+  ]]></command>
+  <inputs>
+    <param format="tabular" help="Generally variable metadata file" label="File of masses (format: tabular)" name="variableMetadata_in" type="data"/>
+    <conditional name="header">
+      <param checked="true" falsevalue="false" help="if 'YES' is selected then enter your number of header lines" label="Do you have a header?" name="header_choice" truevalue="true" type="boolean"/>
+      <when value="true">
+        <param help="number of lines not containing masses" label="Number of header lines" max="10" min="1" name="nbheader" type="integer" value="1"/>
+      </when>
+      <when value="false"/>
+    </conditional>
+    <param accept_default="true" data_ref="variableMetadata_in" label="Column of masses (MZ)" name="col_mz" type="data_column"/>
+    <param accept_default="true" data_ref="variableMetadata_in" label="Column of pcgroup" name="col_pcgroup" type="data_column"/>
+    <conditional name="intensity">
+      <param checked="true" falsevalue="false" help="if 'No' is selected, the value of intensity for each mz is set to 10 (MassBank spectrum search require mz-pcgroup-intensity data - please use massbank peak search if needed)" label="Do you have a column of intensity?" name="colint_choice" truevalue="true" type="boolean"/>
+      <when value="true">
+        <param accept_default="true" data_ref="variableMetadata_in" label="Column of intensity" name="col_int" type="data_column"/>
+      </when>
+      <when value="false"/>
+    </conditional>
+    <param display="checkboxes" help="" label="What kind of Ionization Search will be done?" multiple="True" name="mode" type="select">
+      <option selected="true" value="Positive">Positif Mode</option>
+      <option selected="true" value="Negative">Negatif Mode</option>
+    </param>
+    <param help="Default value is 0.5." label="Score threshold to apply on returned MassBank results" max="1" min="0" name="score_threshold" type="float" value="0.5"/>
+    <conditional name="advanced">
+      <param checked="false" falsevalue="false" help="if 'NO' is selected then defaults values are: instruments = all ; max = 10 ; unit = unit ; tolerance = 0.3 ; cutoff = 50 ; server = JP" label="Show advanced settings?" name="advanced_settings" truevalue="true" type="boolean"/>
+      <when value="true">
+        <param display="checkboxes" help="" label="What kind of Instruments will be use?" multiple="True" name="instruments" type="select">
+          <option selected="True" value="all">All</option>
+          <option value="APCI-ITFT">APCI-ITFT</option>
+          <option value="APCI-ITTOF">APCI-ITTOF</option>
+          <option value="CE-ESI-TOF">CE-ESI-TOF</option>
+          <option value="CI-B">CI-B</option>
+          <option value="EI-B">EI-B</option>
+          <option value="EI-EBEB">EI-EBEB</option>
+          <option value="ESI-ITFT">ESI-ITFT</option>
+          <option value="ESI-ITTOF">ESI-ITTOF</option>
+          <option value="FAB-B">FAB-B</option>
+          <option value="FAB-EB">FAB-EB</option>
+          <option value="FAB-EBEB">FAB-EBEB</option>
+          <option value="FD-B">FD-B</option>
+          <option value="FI-B">FI-B</option>
+          <option value="GC-EI-QQ">GC-EI-QQ</option>
+          <option value="GC-EI-TOF">GC-EI-TOF</option>
+          <option value="LC-APCI-QTOF">LC-APCI-QTOF</option>
+          <option value="LC-APPI-QQ">LC-APPI-QQ</option>
+          <option value="LC-ESI-IT">LC-ESI-IT</option>
+          <option value="LC-ESI-ITFT">LC-ESI-ITFT</option>
+          <option value="LC-ESI-ITTOF">LC-ESI-ITTOF</option>
+          <option value="LC-ESI-Q">LC-ESI-Q</option>
+          <option value="LC-ESI-QFT">LC-ESI-QFT</option>
+          <option value="LC-ESI-QIT">LC-ESI-QIT</option>
+          <option value="LC-ESI-QQ">LC-ESI-QQ</option>
+          <option value="LC-ESI-QTOF">LC-ESI-QTOF</option>
+          <option value="LC-ESI-TOF">LC-ESI-TOF</option>
+          <option value="MALDI-QIT">MALDI-QIT</option>
+          <option value="MALDI-TOF">MALDI-TOF</option>
+          <option value="MALDI-TOFTOF">MALDI-TOFTOF</option>
+        </param>
+        <param help="'0' means unspecified and then all results are obtained." label="Maximum number of search results" max="50" min="0" name="max" type="integer" value="10"/>
+        <conditional name="mz_tolerance">
+          <param display="radio" help="" label="Unit of tolerance" name="unit" type="select">
+            <option selected="True" value="unit">unit</option>
+            <option value="ppm">ppm</option>
+          </param>
+          <when value="unit">
+            <param help="Default value is 0.3 unit." label="Tolerance of values of m/z of peaks (in unit)" max="10" min="0" name="tolerance" type="float" value="0.3"/>
+          </when>
+          <when value="ppm">
+            <param help="Default value is 50 ppm." label="Tolerance of values of m/z of peaks (in ppm)" max="5000" min="0" name="tolerance" type="integer" value="50"/>
+          </when>
+        </conditional>
+        <param help="Ignore peaks whose intensity is not larger than the value of cutoff." label="Ignore peaks whose intensity is not larger than the value of cutoff" max="5000000" min="0" name="cutoff" type="integer" value="50"/>
+        <param display="radio" help="" label="Which MassBank server start searching?" name="server" type="select">
+          <option selected="True" value="JP">Japon (JP)</option>
+          <option value="EU">Europe (EU)</option>
+        </param>
+      </when>
+      <when value="false"/>
+    </conditional>
+  </inputs>
+  <outputs>
+    <data format="tabular" label="${variableMetadata_in.name[:-6]}.MASSBANK.tabular" name="variableMetadata_out"/>
+    <data format="html" label="${variableMetadata_in.name[:-6]}.MASSBANK_WEB.html" name="massBankSpectraOutWeb"/>
+    <data format="tabular" label="${variableMetadata_in.name[:-6]}.MASSBANK_XLS.txt" name="massBankSpectraOutXlsx"/>
+    <data format="txt" label="${variableMetadata_in.name[:-6]}.MASSBANK_JSON.txt" name="massBankSpectraOutJson"/>
+  </outputs>
+  <tests>
+    <test>
+      <!--test 01 short result -  -->
+      <param name="variableMetadata_in" value="input01_69-pcgroups-mz-relative_int.tabular"/>
+      <param name="header" value="true"/>
+      <param name="nbheader" value="1"/>
+      <param name="col_mz" value="1"/>
+      <param name="col_pcgroup" value="14"/>
+      <param name="colint_choice" value="true"/>
+      <param name="col_int" value="7"/>
+      <param name="mode" value="Positive"/>
+      <param name="score_threshold" value="0.5"/>
+      <param name="advanced_settings" value="true"/>
+      <param name="instruments" value="all"/>
+      <param name="max" value="20"/>
+      <param name="unit" value="unit"/>
+      <param name="tolerance" value="0.3"/>
+      <param name="cutoff" value="50"/>
+      <param name="server" value="JP"/>
+      <output file="out_test01.tabular" name="variableMetadata_out"/>
+      <output file="out_test01.html" name="massBankSpectraOutWeb"/>
+      <output file="out_test01.txt" name="massBankSpectraOutXlsx"/>
+      <!--<output file="out_test01.json" name="massBankSpectraOutJson"/> The JSON output structure is messy, so it is delete from test-->
+    </test>
+    <!--t<test>
+  	</test>
+    <test>
+  	</test>-->
+  </tests>
+  <help><![CDATA[
+
+.. class:: infomark
+
+**Wrapping**
+  | Franck Giacomoni - PFEM ; INRA ; MetaboHUB (for xml interface and perl wrapper and WS client)
+
+---------------------------------------------------
+
+.. class:: infomark
+
+**Please cite** If you use this tool, please cite MassBank (http://www.massbank.jp)
+
+
+==============
+wsdl_MassBank
+==============
+
+-----------
+Description
+-----------
+
+Finding information (search spectra method) in the MassBank project via a web service from masses and pcgroups.
+
+-----------------
+Workflow position
+-----------------
+
+
+.. image:: ./static/images/metabolomics/massbank-ws.png
+        :width: 800
+
+
+-----------
+Input files
+-----------
+
++-------------------------+-----------+
+| Parameter : num + label |  Format   |
++=========================+===========+
+| 1 : variableMetadata    |  tabular  |
++-------------------------+-----------+
+
+File variableMetadata must have at least the 3 following column :
+	* Masses : column with all the masses in the tabular input file
+	* Intensities : column with all the intensities in the tabular input file (Optionnal but if you haven't intensitt values, please use the Massbank peak search tool)
+	* PCgroups : column with all the pcgroups in the tabular input file
+
+
+----------
+Parameters
+----------
+
+Number of header lines
+	| Number of lines not containing values
+	|
+
+Column of masses
+	| Specify the column number for the mass in the tabular input file
+	|
+
+Tolerance of mass (in unit or ppm)
+	| Specify a delta (+/-) to the mass to search
+
+Parameters applied on query
+	| cutoff : intensity cutoff (don't add to the query, mz with intensity below defined cutoff).
+	| max: maximum number of records returned by the MASSBANK server foreach pcgroup of masses (by default max is set to 10).
+	| score_threshold: apply a filter on MASSBANK scores (by default threshold is set to 0.5).
+	| mode : Ionization search mode: Positive or Negative ou Both
+	| Instrument: filter applied on spectra depending of the instrument source. (All is the default value) - - GCMS technologies are available in W4M GCMS tools section.
+
+------------
+Output files
+------------
+
+Two types of files
+	| MASSBANK_WEB.html: for viewing result via HTML.
+	| MASSBANK.tabular: for linking with others modules.
+	| MASSBANK_XLS.txt: an excel-like output to export results under a multi lines format.
+	| MASSBANK_JSON.txt: an json output will be available.
+
+---------------------------------------------------
+
+
+---------------
+Working example
+---------------
+
+
+.. class:: warningmark
+
+Refer to the corresponding W4M HowTo section: http://workflow4metabolomics.org/howto
+ | Format Data For Postprocessing
+ | Perform LCMS Annotations
+
+.. class:: warningmark
+
+And their "W4M courses 2016":
+ | Using Galaxy4Metabolomics - W4M table format for Galaxy
+ | Annotation Banks - Annotation
+
+	]]></help>
+  <!-- [RECOMMANDED] All citations associated to this tool (main citation given above and other references). Can be extracted from the history panel -->
+  <citations>
+    <citation type="doi">10.1002/jms.1777</citation>
+  </citations>
+</tool>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/t/lib/massbank_api_Test.pm	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +1,119 @@
+package lib::massbank_api_Test ;
+
+use diagnostics; # this gives you more debugging information
+use warnings;    # this warns you of bad practices
+use strict;      # this prevents silly errors
+use Exporter ;
+use Carp ;
+
+use Data::Dumper ;
+
+our $VERSION = "1.0";
+our @ISA = qw(Exporter);
+our @EXPORT = qw(   initRecordObjectTest threading_methods_getRecordInfoTest connectMassBankTest connectMassBankJPTest connectMassBankDETest getInstrumentTypesTest getRecordInfoTest searchSpectrumTest searchSpectrumNBTest getPeakTest);
+our %EXPORT_TAGS = ( ALL => [qw(  initRecordObjectTest threading_methods_getRecordInfoTest connectMassBankTest connectMassBankJPTest connectMassBankDETest getInstrumentTypesTest getRecordInfoTest searchSpectrumTest searchSpectrumNBTest getPeakTest)] );
+
+use lib '/Users/fgiacomoni/Inra/labs/perl/galaxy_tools/massbank_ws_searchspectrum' ;
+use lib::massbank_api qw( :ALL ) ;
+use lib::threader qw( :ALL ) ;
+use lib::mapper qw( :ALL ) ;
+
+
+my $server = 'JP' ;
+
+sub connectMassBankTest {
+	my ($uri, $proxy) = @_ ;
+    my $oBih = lib::massbank_api->new() ;
+    my ($soap) = $oBih->connectMassBank($uri, $proxy) ;
+    return ($soap) ;
+}
+
+sub connectMassBankJPTest {
+    my $oBih = lib::massbank_api->new() ;
+    my ($soap) = $oBih->connectMassBankJP() ;
+    return ($soap) ;
+}
+
+sub connectMassBankDETest {
+    my $oBih = lib::massbank_api->new() ;
+    my ($soap) = $oBih->connectMassBankDE() ;
+    return ($soap) ;
+}
+
+sub getInstrumentTypesTest {
+	my ($server) = @_ ;
+	my $osoap = undef ;
+    my $oBih = lib::massbank_api->new() ;
+
+    if ($server eq 'JP') { 		($osoap) = $oBih->connectMassBankJP() ; }
+    elsif ($server eq 'EU') {	($osoap) = $oBih->connectMassBankDE() ; }
+    else {						croak "Can't call an unknown server through MassBank API\n" ; }
+
+    my $res = $oBih->getInstrumentTypes($osoap) ;
+    return ($res) ;
+}
+
+sub getRecordInfoTest {
+	my ($server, $ids) = @_ ;
+
+	my $oBih = lib::massbank_api->new() ;
+    my ($osoap) = $oBih->selectMassBank($server) ;
+    my ($res) = $oBih->getRecordInfo($osoap, $ids) ;
+
+    return($res) ;
+}
+
+
+sub searchSpectrumTest {
+	my ($mzs, $intensities, $ion, $instruments, $max, $unit, $tol, $cutoff) = @_ ;
+	my $pcgroup_id = 1 ;
+	my $oBih = lib::massbank_api->new() ;
+    my ($osoap) = $oBih->selectMassBank($server) ;
+    my ($res, $num) = $oBih->searchSpectrum($osoap, $pcgroup_id, $mzs, $intensities, $ion, $instruments, $max, $unit, $tol, $cutoff) ;
+    print Dumper $res ;
+    return($res) ;
+}
+
+sub searchSpectrumNBTest {
+	my ($mzs, $intensities, $ion, $instruments, $max, $unit, $tol, $cutoff) = @_ ;
+	my $pcgroup_id = 1 ;
+	my $oBih = lib::massbank_api->new() ;
+    my ($osoap) = $oBih->selectMassBank($server) ;
+    my ($res, $num) = $oBih->searchSpectrum($osoap, $pcgroup_id, $mzs, $intensities, $ion, $instruments, $max, $unit, $tol, $cutoff) ;
+    return($num) ;
+}
+
+sub getPeakTest {
+	my ($ids) = @_ ;
+
+	my $oBih = lib::massbank_api->new() ;
+    my ($osoap) = $oBih->selectMassBank($server) ;
+    my ($res) = $oBih->getPeak($osoap, $ids) ;
+    return($res) ;
+}
+
+sub threading_methods_getRecordInfoTest {
+	my ($ids) = @_ ;
+
+	my $results = undef ;
+	my $othreads = lib::threader->new() ;
+	my $oquery = lib::massbank_api->new() ;
+	my ($osoap) = $oquery->selectMassBank($server) ;
+	$results = $othreads->threading_getRecordInfo($osoap, $ids) ;
+	return($results) ;
+}
+
+## SUB TEST for initRecordObject
+sub initRecordObjectTest {
+    # get values
+    my ( $string ) = @_;
+
+    my $omassbank = lib::massbank_api->new() ;
+    my $record = $omassbank->initRecordObject($string) ;
+#    print Dumper $record ;
+    return($record) ;
+}
+## End SUB
+
+
+1 ;
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/t/lib/massbank_main_Test.pm	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +1,45 @@
+package lib::massbank_main_Test ;
+
+use diagnostics; # this gives you more debugging information
+use warnings;    # this warns you of bad practices
+use strict;      # this prevents silly errors
+use Exporter ;
+use Carp ;
+
+use Data::Dumper ;
+
+our $VERSION = "1.0";
+our @ISA = qw(Exporter);
+our @EXPORT = qw( run_main_massbank_pl);
+our %EXPORT_TAGS = ( ALL => [qw(run_main_massbank_pl)] );
+
+#use lib '/Users/fgiacomoni/Inra/labs/perl/galaxy_tools/massbank_ws_searchspectrum' ;
+#use lib::mapper qw( :ALL ) ;
+
+sub run_main_massbank_pl {
+
+	my ($input_file, $col_mz, $col_pcgroup, $col_int, $lineheader, $score_threshold, $mode, $instruments, $max, $unit, $tol, $cutoff, $server, $json, $csv, $xls) = @_ ;
+
+	my $msg = `perl /Users/fgiacomoni/Inra/labs/perl/galaxy_tools/massbank_ws_searchspectrum/massbank_ws_searchspectrum.pl -masses $input_file -col_mz $col_mz -col_pcgroup $col_pcgroup -col_int $col_int -lineheader $lineheader -mode $mode -score_threshold $score_threshold -instruments $instruments -max $max -unit $unit -tolerance $tol -cutoff $cutoff -server $server -json $json -csv $csv -xls $xls`;
+	print $msg ;
+#-masses /Users/fgiacomoni/Inra/labs/tests/massbank_V02/pcgrp_annot.tsv
+#-col_mz 1
+#-col_pcgroup 14
+#-col_int 7
+#-lineheader 1
+#-score_threshold 0.5
+#-mode Positive
+#-instruments all
+#-max 2
+#-unit unit
+#-tolerance 0.3
+#-cutoff 5
+#-server JP
+#-json /Users/fgiacomoni/Inra/labs/tests/massbank_V02/out.json
+#-csv /Users/fgiacomoni/Inra/labs/tests/massbank_V02/out.csv
+#-xls /Users/fgiacomoni/Inra/labs/tests/massbank_V02/out.xls
+
+}
+
+
+1 ;
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/t/lib/massbank_mapper_Test.pm	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +1,118 @@
+package lib::massbank_mapper_Test ;
+
+use diagnostics; # this gives you more debugging information
+use warnings;    # this warns you of bad practices
+use strict;      # this prevents silly errors
+use Exporter ;
+use Carp ;
+
+use Data::Dumper ;
+
+our $VERSION = "1.0";
+our @ISA = qw(Exporter);
+our @EXPORT = qw( max_from_double_with_deltaTest min_from_double_with_deltaTest get_massbank_records_by_chunkTest compute_ids_from_pcgroups_resTest filter_pcgroup_resTest get_pcgroup_listTest get_pcgroupsTest set_massbank_matrix_objectTest add_massbank_matrix_to_input_matrixTest);
+our %EXPORT_TAGS = ( ALL => [qw(max_from_double_with_deltaTest min_from_double_with_deltaTest get_massbank_records_by_chunkTest compute_ids_from_pcgroups_resTest filter_pcgroup_resTest get_pcgroup_listTest get_pcgroupsTest set_massbank_matrix_objectTest add_massbank_matrix_to_input_matrixTest)] );
+
+use lib '/Users/fgiacomoni/Inra/labs/perl/galaxy_tools/massbank_ws_searchspectrum' ;
+use lib::mapper qw( :ALL ) ;
+
+sub get_pcgroupsTest {
+	my ( $pcs, $mzs, $ints ) = @_;
+	my $omap = lib::mapper->new() ;
+	my $pcgroups = $omap->get_pcgroups($pcs, $mzs, $ints) ;
+#	print Dumper $pcgroups ;
+	return ($pcgroups) ;
+}
+
+
+sub get_pcgroup_listTest {
+	my ($pcs) = @_ ;
+	my $omap = lib::mapper->new() ;
+	my $pcgroup_list = $omap->get_pcgroup_list($pcs) ;
+#	print Dumper $pcgroup_list ;
+	return ($pcgroup_list) ;
+}
+
+sub set_massbank_matrix_objectTest {
+	my ($header, $init_pcs, $pcgroups) = @_ ;
+	my $omap = lib::mapper->new() ;
+	my $matrix = $omap->set_massbank_matrix_object($header, $init_pcs, $pcgroups) ;
+#	print Dumper $matrix ;
+	return ($matrix) ;
+}
+
+sub add_massbank_matrix_to_input_matrixTest {
+	my ($input_matrix_object, $massbank_matrix_object ) = @_ ;
+	my $omap = lib::mapper->new() ;
+	my $matrix = $omap->add_massbank_matrix_to_input_matrix($input_matrix_object, $massbank_matrix_object ) ;
+#	print Dumper $matrix ;
+	return ($matrix) ;
+}
+
+## SUB TEST for filter_pcgroup_res
+sub filter_pcgroup_resTest {
+    # get values
+    my ( $pcgroups, $threshold ) = @_;
+    my $cleaned_pcgroups = () ;
+
+
+    my $omap = lib::mapper->new() ;
+    $cleaned_pcgroups = $omap->filter_pcgroup_res($pcgroups, $threshold) ;
+
+    return($cleaned_pcgroups) ;
+}
+## End SUB
+
+## SUB TEST for
+sub compute_ids_from_pcgroups_resTest {
+    # get values
+    my ( $pcgroups ) = @_;
+    my $ids = () ;
+
+    my $var2 = lib::mapper->new() ;
+    $ids = $var2->compute_ids_from_pcgroups_res($pcgroups) ;
+
+    return($ids) ;
+}
+## End SUB
+
+## ## SUB TEST for
+sub min_from_double_with_deltaTest {
+    # get values
+    my ( $double, $type, $delta ) = @_;
+
+    my $var2 = lib::mapper->new() ;
+    my ($min, $max) = $var2->min_and_max_from_double_with_delta($double, $type, $delta) ;
+#    print $min ;
+    return($min) ;
+}
+## End SUB
+
+## ## SUB TEST for
+sub max_from_double_with_deltaTest {
+    # get values
+    my ( $double, $type, $delta ) = @_;
+
+    my $var2 = lib::mapper->new() ;
+    my ($min, $max) = $var2->min_and_max_from_double_with_delta($double, $type, $delta) ;
+#    print $max ;
+    return($max) ;
+}
+## End SUB
+
+## SUB TEST for
+sub get_massbank_records_by_chunkTest {
+    # get values
+    my ( $server, $ids, $chunk_size ) = @_;
+
+    my $var2 = lib::mapper->new() ;
+    my $records = $var2->get_massbank_records_by_chunk ($server, $ids, $chunk_size) ;
+
+#    print Dumper $records ;
+
+    return($records) ;
+}
+## End SUB
+
+
+1 ;
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/t/massbank_ws_searchspectrum_Test.t	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +1,1178 @@
+#! perl
+use diagnostics;
+use warnings;
+no warnings qw/void/;
+use strict;
+no strict "refs" ;
+use Test::More qw( no_plan );
+#use Test::More tests => 8 ; ## with MAPPER SEQUENCE
+use FindBin ;
+use Carp ;
+
+## Specific Modules
+use lib $FindBin::Bin ;
+my $binPath = $FindBin::Bin ;
+use lib::massbank_api_Test qw( :ALL ) ;
+use lib::massbank_mapper_Test qw( :ALL ) ;
+use lib::massbank_main_Test qw( :ALL ) ;
+
+
+## To launch the right sequence : MAIN, API, MAPPER, THREADER, COMPUTE...
+my $sequence = 'COMPUTE' ;
+my $current_test = 1 ;
+my $server = 'EU' ;
+
+
+if ($sequence eq "COMPUTE") {
+	print "\n\t\t\t\t  * * * * * * \n" ;
+	print "\t  * * * - - - Test MassBank Main script - - - * * * \n\n" ;
+	sleep 1 ; print "\n** Test $current_test min_from_double_with_delta with doubles **\n" ; $current_test++ ;
+	is_deeply( min_from_double_with_deltaTest (
+		303.0485467, 'Da', 0.01),
+		303.0385467,
+	'Method \'min_and_max_from_double_with_delta\' works with a double and return the attended min value');
+
+	sleep 1 ; print "\n** Test $current_test max_from_double_with_delta with doubles **\n" ; $current_test++ ;
+	is_deeply( max_from_double_with_deltaTest (
+		303.0485467, 'Da', 0.01),
+		303.0585467001,
+	'Method \'max_from_double_with_delta\' works with a double and return the attended max value');
+
+}
+elsif ($sequence eq "MAIN") {
+	print "\n\t\t\t\t  * * * * * * \n" ;
+	print "\t  * * * - - - Test MassBank Main script - - - * * * \n\n" ;
+		## Test NORMAL file  => OK
+	    ok( run_main_massbank_pl(
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/pcgrp_annot.tsv',
+	    	1, 14, 7, 1, 0.5,
+	    	'Positive', 'all', 2, 'unit', 0.3, 5, 'EU',
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/out1.json',
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/out1.csv',
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/out1.xls'),
+	    'Main script massbank_ws_searchspectrum.pl with is running and manage normal data (mz, ) ' );
+
+	    ## Test BUG file wih relative intensities => OK
+	    ok( run_main_massbank_pl(
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/261-pcgroups-mz-relative_int.tsv',
+	    	'2', '1', '3', '1', 0.5,
+	    	'Positive', 'all', 2, 'unit', 0.3, 5, 'JP',
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/out2.json',
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/out2.csv',
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/out2.xls'),
+	    'Main script massbank_ws_searchspectrum.pl with is running and manage real file (mz, relative int, ...)' );
+
+	     ## Test BUG file wih real intensities (>10000) => OK
+	    ok( run_main_massbank_pl(
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/2214-mz-int-pcgroups.tsv',
+	    	'1', '3', '2', '1', 0.5,
+	    	'Positive', 'all', 2, 'unit', 0.3, 5, 'JP',
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/out3.json',
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/out3.csv',
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/out3.xls'),
+	    'Main script massbank_ws_searchspectrum.pl with is running and manage real file (mz, relative int, ...)' );
+
+	    ## Test BUG file wih relative intensities and ppm / 15 / 5 => OK
+	    ok( run_main_massbank_pl(
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/261-pcgroups-mz-relative_int.tsv',
+	    	'2', '1', '3', '1', 0.5,
+	    	'Positive', 'all', 2, 'ppm', 15, 5, 'JP',
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/out4.json',
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/out4.csv',
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/out4.xls'),
+	    'Main script massbank_ws_searchspectrum.pl with is running and manage real file (mz, relative int, ...)' );
+
+	    ## Test BUG file wih real intensities (>10000) and ppm / 15 / 5 + long file => OK
+	    ok( run_main_massbank_pl(
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/2214-mz-int-pcgroups.tsv',
+	    	'1', '3', '2', '1', 0.5,
+	    	'Positive', 'all', 2, 'ppm', 15, 5, 'JP',
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/out5.json',
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/out5.csv',
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/out5.xls'),
+	    'Main script massbank_ws_searchspectrum.pl with is running and manage real file (mz, int, ...)' );
+
+	    ## Test BUG file wih real intensities (>10000) and ppm / 15 / 5 + long file -> parameters c5b5ac363f7bdb2d  => OK
+	    ok( run_main_massbank_pl(
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/2214-mz-int-pcgroups.tsv',
+	    	'1', '3', '2', '1', 0.5,
+	    	'Positive', "LC-ESI-IT,LC-ESI-ITFT,LC-ESI-ITTOF,LC-ESI-Q,LC-ESI-QFT,LC-ESI-QIT,LC-ESI-QQ,LC-ESI-QTOF,LC-ESI-TOF", 10, 'ppm', 15, 5, 'JP',
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/out6.json',
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/out6.csv',
+	    	'/Users/fgiacomoni/Inra/labs/tests/massbank_V02/out6.xls'),
+	    'Main script massbank_ws_searchspectrum.pl with is running and manage real file (mz, int, ...)' );
+
+}
+
+
+#-masses
+#-col_mz 1
+#-col_pcgroup 14
+#-col_int 7
+#-lineheader 1
+#-mode Positive
+#-instruments all
+#-max 2
+#-unit unit
+#-tolerance 0.3
+#-cutoff 5
+#-server JP
+#-json /Users/fgiacomoni/Inra/labs/tests/massbank_V02/out.json
+#-csv /Users/fgiacomoni/Inra/labs/tests/massbank_V02/out.csv
+#-xls /Users/fgiacomoni/Inra/labs/tests/massbank_V02/out.xls
+
+
+elsif ($sequence eq "MAPPER") {
+
+	## testing mapper module of massbank wrapper.
+	## 		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+	print "\n\t\t\t\t  * * * * * * \n" ;
+	print "\t  * * * - - - Test MassBank Mapper module - - - * * * \n\n" ;
+
+	##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+	# ARGVTS : $pcs, $mzs, $ints
+	sleep 1 ; print "\n** Test $current_test get_pcgroup_list with pcs array **\n" ; $current_test++ ;
+	is_deeply( get_pcgroup_listTest (
+		[1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,5,5,5,5,5,5,5,5,5,5,5,6,6,6,6,6,6,6,6,6,6,7,8,8,8,8,8,9,9,10,10,10,10,11,12,13,13,13,14,14,14] ),
+		['1', '2','3','4','5','6','7','8','9','10','11','12','13','14'] ,
+	'Method \'getPcgroupList\' works with various and multiple pcgroups and return the attended uniq pcgroups array');
+
+
+	##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+	# ARGVTS : $pcs, $mzs, $ints
+	print "\n** Test $current_test get_pcgroups with pcs, mzs, ints arrays **\n" ; $current_test++ ;
+	is_deeply( get_pcgroupsTest (
+		[1, 2, 1, 2, 1, 2, 1], ['273.096', '289.086', '290.118', '291.096', '292.113', '579.169', '580.179'], ['300', '300', '300', '300', '300', '300', '300'] ),
+		{ '1' => {   'id' => '1',
+	                   'mzmed' => ['273.096','290.118','292.113','580.179'],
+	                   'into' => ['300','300','300','300'],
+	                   'annotation' => {},
+	                   'massbank_ids' => []    },
+	      '2' => { 'annotation' => {},
+	                   'into' => ['300','300','300'],
+	                   'mzmed' => ['289.086','291.096','579.169'],
+	                   'id' => '2',
+	                   'massbank_ids' => [],   }
+		},
+	'Method \'getPcgroups\' works with two pcgroups and return the attended pcgroups object');
+
+	##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+	# ARGVTS : $pcs, $mzs, $ints
+	print "\n** Test $current_test get_pcgroups with pcs, mzs, ints (some can be equal to 0) arrays **\n" ; $current_test++ ;
+	is_deeply( get_pcgroupsTest (
+		[1, 2, 1, 2, 1, 2, 1], ['273.096', '289.086', '290.118', '291.096', '292.113', '579.169', '580.179'], ['0', '300', '300', '300', '300', '300', '300'] ),
+		{ '1' => {   'id' => '1',
+	                   'mzmed' => ['273.096','290.118','292.113','580.179'],
+	                   'into' => ['0','300','300','300'],
+	                   'annotation' => {},
+	                   'massbank_ids' => []    },
+	      '2' => { 'annotation' => {},
+	                   'into' => ['300','300','300'],
+	                   'mzmed' => ['289.086','291.096','579.169'],
+	                   'id' => '2',
+	                   'massbank_ids' => [],   }
+		},
+	'Method \'getPcgroups\' works with two pcgroups (with intensity equal to 0) and return the attended pcgroups object');
+
+
+
+	##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+	## ARGVTS : $header, $init_pcs, $pcgroups
+	sleep 1 ; print "\n** Test $current_test set_massbank_matrix_object with pc array and pcgroups object **\n" ; $current_test++ ;
+	is_deeply( set_massbank_matrix_objectTest ( 'massbank', [1,1,2,2,1],
+		{ '1' => {   'id' => '1',
+		                   'mzmed' => ['273.096','290.118','292.113','580.179'],
+		                   'into' => ['300','300','300','300'],
+		                   'annotation' => {'num_res' => 3},
+		                   'massbank_ids' => ['CA0001', 'CA0011', 'CA0111']    },
+		      '2' => { 'annotation' => {'num_res' => 3},
+		                   'into' => ['300','300','300'],
+		                   'mzmed' => ['289.086','291.096','579.169'],
+		                   'id' => '2',
+		                   'massbank_ids' => ['CA0002', 'CA0022', 'CA0222'],   }
+		} ), ## end argvts
+		[ [ 'massbank' ], ['CA0001|CA0011|CA0111'],['CA0001|CA0011|CA0111'],  ['CA0002|CA0022|CA0222'], ['CA0002|CA0022|CA0222'],  ['CA0001|CA0011|CA0111'] ],
+	'Method \'set_massbank_matrix_object\' works with header, pcs list, pcgroups and return the attended massbank matrix');
+
+	##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+	## ARGVTS : $header, $init_pcs, $pcgroups
+	sleep 1 ; print "\n** Test $current_test set_massbank_matrix_object with undef hearder, pc array and pcgroups object **\n" ; $current_test++ ;
+	is_deeply( set_massbank_matrix_objectTest ( undef, [1,1,2,2,1],
+		{ '1' => {   'id' => '1',
+		                   'mzmed' => ['273.096','290.118','292.113','580.179'],
+		                   'into' => ['300','300','300','300'],
+		                   'annotation' => {'num_res' => 3},
+		                   'massbank_ids' => ['CA0001', 'CA0011', 'CA0111']    },
+		      '2' => { 'annotation' => {'num_res' => 3},
+		                   'into' => ['300','300','300'],
+		                   'mzmed' => ['289.086','291.096','579.169'],
+		                   'id' => '2',
+		                   'massbank_ids' => ['CA0002', 'CA0022', 'CA0222'],   }
+		} ), ## end argvts
+		[ ['CA0001|CA0011|CA0111'],['CA0001|CA0011|CA0111'],  ['CA0002|CA0022|CA0222'], ['CA0002|CA0022|CA0222'],  ['CA0001|CA0011|CA0111'] ],
+	'Method \'set_massbank_matrix_object\' works with undef header and return the attended massbank matrix');
+
+	##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+	## ARGVTS : $header, $init_pcs, $pcgroups
+	sleep 1 ; print "\n** Test $current_test set_massbank_matrix_object with empty massbankIds **\n" ; $current_test++ ;
+	is_deeply( set_massbank_matrix_objectTest ( 'massbank', [1,1,2,2,1],
+		{ '1' => {   'id' => '1',
+		                   'mzmed' => ['273.096','290.118','292.113','580.179'],
+		                   'into' => ['300','300','300','300'],
+		                   'annotation' => {'num_res' => 3},
+		                   'massbank_ids' => ['CA0001', 'CA0011', 'CA0111']    },
+		      '2' => { 'annotation' => {'num_res' => 0},
+		                   'into' => ['300','300','300'],
+		                   'mzmed' => ['289.086','291.096','579.169'],
+		                   'id' => '2',
+		                   'massbank_ids' => [],   }
+		} ), ## end argvts
+		[ [ 'massbank' ], ['CA0001|CA0011|CA0111'],['CA0001|CA0011|CA0111'],  ['No_result_found_on_MassBank'], ['No_result_found_on_MassBank'],  ['CA0001|CA0011|CA0111'] ],
+	'Method \'set_massbank_matrix_object\' works with empty massbank_ids and return the attended massbank matrix');
+
+	##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+	## ARGVTS : $input_matrix_object, $massbank_matrix_object
+	sleep 1 ; print "\n** Test $current_test add_massbank_matrix_to_input_matrix with two matrix **\n" ; $current_test++ ;
+	is_deeply( add_massbank_matrix_to_input_matrixTest (
+		[[ 'pcgroup' ],[1],[1],[2],[2],[1]],
+		[ [ 'massbank' ], ['CA0001|CA0011|CA0111'],['CA0001|CA0011|CA0111'],  ['CA0002|CA0022|CA0222'], ['CA0002|CA0022|CA0222'],  ['CA0001|CA0011|CA0111'] ],
+	), ## end argvts
+		[ ['pcgroup','massbank'],[1,'CA0001|CA0011|CA0111'],[1,'CA0001|CA0011|CA0111'],[2,'CA0002|CA0022|CA0222'],[2,'CA0002|CA0022|CA0222'],[1,'CA0001|CA0011|CA0111']
+	], ## end results
+	'Method \'add_massbank_matrix_to_input_matrix\' works with two wel formatted matrix and return the right csv matrix');
+
+	##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+	## ARGVTS : $pcgroups_object, threshold
+	sleep 1 ; print "\n** Test $current_test filter_pcgroup_res with pcgroups object and a threshold **\n" ; $current_test++ ;
+	is_deeply( filter_pcgroup_resTest (
+		{ '1' => { 'massbank_ids' => ['MB0004', 'MB0005', 'MB0008'], 'annotation' => {'res' => [ {'score' => 0.4, 'id' => 'MB0004'}, {'score' => 0.8, 'id' => 'MB0008' }, {'score' => 0.5, 'id' => 'MB0005' } ], 'num_res' => 3 } }, '2' => { 'massbank_ids' => ['MB0004', 'MB0008', 'MB0007'], 'annotation' => {'res' => [{'score' => 0.4, 'id' => 'MB0004'}, {'score' => 0.8, 'id' => 'MB0008'}, {'score' => 0.7, 'id' => 'MB0007'} ], 'num_res' => 3 } } },
+		0.5
+	), ## end argvts
+	{ '1' => { 'massbank_ids' => ['MB0005', 'MB0008'], 'annotation' => { 'res' => [ {'score' => 0.5, 'id' => 'MB0005' }, {'score' => 0.8, 'id' => 'MB0008'} ], 'num_res' => 2 } }, '2' => { 'massbank_ids' => ['MB0007', 'MB0008'], 'annotation' => {'res' => [{'score' => 0.7, 'id' => 'MB0007' }, {'score' => 0.8, 'id' => 'MB0008' } ], 'num_res' => 2 } } },
+	## end results
+	'Method \'filter_pcgroup_resTest\' works with well formated pcgroups object and a float for threshold');
+
+	##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+	## ARGVTS : $pcgroups_object, threshold
+	sleep 1 ; print "\n** Test $current_test filter_pcgroup_res with empty pcgroups object and a threshold **\n" ; $current_test++ ;
+	is_deeply( filter_pcgroup_resTest (
+		{ '1' => { 'massbank_ids' => [], 'annotation' => {'res' => [ ], 'num_res' => 1 } }, '2' => { 'massbank_ids' => [], 'annotation' => {'res' => [ ], 'num_res' => 1 } } },
+		0.5
+	), ## end argvts
+	{ '1' => { 'massbank_ids' => [], 'annotation' => { 'res' => [ ], 'num_res' => 0 } }, '2' => { 'massbank_ids' => [], 'annotation' => {'res' => [ ], 'num_res' => 0 } } },
+	## end results
+	'Method \'filter_pcgroup_resTest\' works with an empty pcgroups object and a float for threshold');
+
+	##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+	## ARGVTS : $pcgroups_object, threshold
+	sleep 1 ; print "\n** Test $current_test filter_pcgroup_res with pcgroups object but undef params and a threshold **\n" ; $current_test++ ;
+	is_deeply( filter_pcgroup_resTest (
+		{ '1' => { 'massbank_ids' => [], 'annotation' => {'res' => [ {'score' => undef, 'id' => undef} ], 'num_res' => 0 } }, '2' => { 'massbank_ids' => ['MB0004', 'MB0008', 'MB0007'], 'annotation' => {'res' => [{'score' => 0.4, 'id' => 'MB0004'}, {'score' => 0.8, 'id' => 'MB0008'}, {'score' => 0.7, 'id' => 'MB0007'} ], 'num_res' => 3 } } },
+		0.5
+	), ## end argvts
+	{ '1' => { 'massbank_ids' => [], 'annotation' => { 'res' => [ {'score' => undef, 'id' => undef } ], 'num_res' => 0 } }, '2' => { 'massbank_ids' => ['MB0007', 'MB0008'], 'annotation' => {'res' => [{'score' => 0.7, 'id' => 'MB0007' }, {'score' => 0.8, 'id' => 'MB0008' } ], 'num_res' => 2 } } },
+	## end results
+	'Method \'filter_pcgroup_resTest\' works with well formated pcgroups object (but undef value) and a float for threshold');
+
+	##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+	## ARGVTS : $pcgroups_object
+	sleep 1 ; print "\n** Test $current_test compute_ids_from_pcgroups_res with pcgroups object **\n" ; $current_test++ ;
+	is_deeply( compute_ids_from_pcgroups_resTest (
+		{ '1' => { 'massbank_ids' => ['MB0004', 'MB0005', 'MB0008'], 'annotation' => {'res' => [ {'score' => 0.4, 'id' => 'MB0004'}, {'score' => 0.8, 'id' => 'MB0008' }, {'score' => 0.5, 'id' => 'MB0005' } ], 'num_res' => 3 } }, '2' => { 'massbank_ids' => ['MB0004', 'MB0008', 'MB0007'], 'annotation' => {'res' => [{'score' => 0.4, 'id' => 'MB0004'}, {'score' => 0.8, 'id' => 'MB0008'}, {'score' => 0.7, 'id' => 'MB0007'} ], 'num_res' => 3 } } },
+	), ## end argvts
+	['MB0004', 'MB0005', 'MB0007', 'MB0008'],
+	## end results
+	'Method \'compute_ids_from_pcgroups_res\' works with a classic pcgroups object return a nice and unique list of ids');
+
+
+	##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+	## ARGVTS : $massbank_ids, chunk_size
+	sleep 1 ; print "\n** Test $current_test get_massbank_records_by_chunk with ids list **\n" ; $current_test++ ;
+	is_deeply( get_massbank_records_by_chunkTest (
+		'EU',
+		['KOX00002', 'KOX00003', 'FU000001', 'TY000040', 'TY000041', 'FU000002'],
+		2
+	), ## end argvts
+	['ACCESSION: KOX00002
+RECORD_TITLE: GABA; LC-ESI-QTOF; MS2; MERGED; [M+H]+
+DATE: 2011.08.24 (Created 2008.11.28)
+AUTHORS: Institute for Advanced Biosciences, Keio Univ.
+LICENSE: Copyright 2006-2011 Keio
+COMMENT: Peak data in the following records are not open to the public as requested by their authors.
+COMMENT: Instead MassBank provides the merged spectra for the public.
+COMMENT: This record was generated by merging the following three MassBank records.
+COMMENT: [Merging] KO006374 GABA; LC-ESI-QTOF; MS2; CE:10 V [M+H]+
+COMMENT: [Merging] KO006375 GABA; LC-ESI-QTOF; MS2; CE:20 V [M+H]+
+COMMENT: [Merging] KO006376 GABA; LC-ESI-QTOF; MS2; CE:30 V [M+H]+
+COMMENT: [Merging] KO006377 GABA; LC-ESI-QTOF; MS2; CE:40 V [M+H]+
+COMMENT: [Merging] KO006378 GABA; LC-ESI-QTOF; MS2; CE:50 V [M+H]+
+CH$NAME: GABA
+CH$NAME: 4-Aminobutanoate
+CH$NAME: 4-Aminobutanoic acid
+CH$NAME: 4-Aminobutylate
+CH$NAME: 4-Aminobutyrate
+CH$NAME: 4-Aminobutyric acid
+CH$NAME: gamma-Aminobutyric acid
+CH$COMPOUND_CLASS: N/A
+CH$FORMULA: C4H9NO2
+CH$EXACT_MASS: 103.06333
+CH$SMILES: NCCCC(O)=O
+CH$IUPAC: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
+CH$LINK: CAS 56-12-2
+CH$LINK: CHEBI 30566
+CH$LINK: KEGG C00334
+CH$LINK: NIKKAJI J1.375G
+CH$LINK: PUBCHEM SID:3628
+AC$INSTRUMENT: Qstar, Applied Biosystems
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+MS$FOCUSED_ION: PRECURSOR_M/Z 104
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+PK$ANNOTATION: 39.0234750963 45.0340397826 68.0500241978 69.0340397826 86.0605888841 87.0446044689 104.0711535704
+PK$NUM_PEAK: N/A
+PK$PEAK: m/z int. rel.int.
+  N/A
+',
+          'ACCESSION: KOX00003
+RECORD_TITLE: Adenosine; LC-ESI-QTOF; MS2; MERGED; [M-H]-
+DATE: 2012.05.21 (Created 2008.11.28)
+AUTHORS: Institute for Advanced Biosciences, Keio Univ.
+LICENSE: Copyright 2006-2011 Keio
+COMMENT: Peak data in the following records are not open to the public as requested by their authors.
+COMMENT: Instead MassBank provides the merged spectra for the public.
+COMMENT: This record was generated by merging the following three MassBank records.
+COMMENT: [Merging] KO004298 Adenosine; LC-ESI-QTOF; MS2; CE:10 V [M-H]-
+COMMENT: [Merging] KO004299 Adenosine; LC-ESI-QTOF; MS2; CE:20 V [M-H]-
+COMMENT: [Merging] KO004301 Adenosine; LC-ESI-QTOF; MS2; CE:40 V [M-H]-
+COMMENT: [Merging] KO004302 Adenosine; LC-ESI-QTOF; MS2; CE:50 V [M-H]-
+CH$NAME: Adenosine
+CH$COMPOUND_CLASS: N/A
+CH$FORMULA: C10H13N5O4
+CH$EXACT_MASS: 267.09675
+CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
+CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
+CH$LINK: CAS 58-61-7
+CH$LINK: CHEBI 16335
+CH$LINK: CHEMPDB ADN
+CH$LINK: KEGG C00212
+CH$LINK: NIKKAJI J4.501B
+CH$LINK: PUBCHEM SID:3512
+AC$INSTRUMENT: Qstar, Applied Biosystems
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
+MS$FOCUSED_ION: PRECURSOR_M/Z 266
+MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
+PK$ANNOTATION: 107.0357711171 134.0466701544 136.0623202186 266.0889288996
+PK$NUM_PEAK: N/A
+PK$PEAK: m/z int. rel.int.
+  N/A
+',
+          'ACCESSION: FU000001
+RECORD_TITLE: 3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:15V; Amide
+DATE: 2016.01.19 (Created 2009.02.18, modified 2011.05.06)
+AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
+LICENSE: CC BY-SA
+CH$NAME: 3-Man2GlcNAc
+CH$NAME: Man-alpha-1-3Man-beta-1-4GlcNac
+CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
+CH$FORMULA: C20H35NO16
+CH$EXACT_MASS: 545.19558
+CH$SMILES: CC(=O)NC(C(O)1)C(O)C(OC(O2)C(O)C(OC(O3)C(O)C(O)C(O)C(CO)3)C(O)C(CO)2)C(CO)O1
+CH$IUPAC: InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H
+CH$LINK: CHEMSPIDER 24606097
+CH$LINK: KEGG G00319
+CH$LINK: OligosaccharideDataBase man 547428
+CH$LINK: OligosaccharideDataBase2D map5 ODS=1.21 Amide=2.85
+AC$INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
+AC$INSTRUMENT_TYPE: LC-ESI-QQ
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15.0 V
+AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
+AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
+AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
+AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040)
+AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100C
+AC$CHROMATOGRAPHY: COLUMN_NAME TSK-GEL Amide-80 2.0 mm X 250 mm (TOSOH)
+AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 74/26 at 0 min, 50/50 at 60 min.
+AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 7.080 min
+AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
+AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
+MS$FOCUSED_ION: DERIVATIVE_FORM C29H46N2O17
+MS$FOCUSED_ION: DERIVATIVE_MASS 694.27965
+MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
+MS$FOCUSED_ION: PRECURSOR_M/Z 695.00
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+PK$SPLASH: splash10-00080az000-bfe86aa7211a87812a06
+PK$NUM_PEAK: 8
+PK$PEAK: m/z int. rel.int.
+  370.8 3.277e5 366
+  371.4 3.036e4 34
+  532.0 5.812e4 65
+  532.6 2.982e5 333
+  533.3 5.196e4 58
+  694.1 4.564e5 510
+  694.8 8.939e5 999
+  695.4 5.537e4 62
+',
+          'ACCESSION: FU000002
+RECORD_TITLE: 3-Man2GlcNAc; LC-ESI-QQ; MS2; CE:20V; Amide
+DATE: 2016.01.19 (Created 2009.02.18, modified 2011.05.06)
+AUTHORS: Matsuura F, Ohta M, Kittaka M, Faculty of Life Science and Biotechnology, Fukuyama University
+LICENSE: CC BY-SA
+CH$NAME: 3-Man2GlcNAc
+CH$NAME: Man-alpha-1-3Man-beta-1-5GlcNac
+CH$COMPOUND_CLASS: Natural Product; Oligosaccharide; N-linked glycan; High-mannose type
+CH$FORMULA: C20H35NO16
+CH$EXACT_MASS: 545.19558
+CH$SMILES: CC(=O)NC(C(O)1)C(O)C(OC(O2)C(O)C(OC(O3)C(O)C(O)C(O)C(CO)3)C(O)C(CO)2)C(CO)O1
+CH$IUPAC: InChI=1/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1/f/h21H
+CH$LINK: CHEMSPIDER 24606097
+CH$LINK: KEGG G00319
+CH$LINK: OligosaccharideDataBase man 547428
+CH$LINK: OligosaccharideDataBase2D map5 ODS=1.21 Amide=2.85
+AC$INSTRUMENT: 2695 HPLC Quadro Micro API, Waters
+AC$INSTRUMENT_TYPE: LC-ESI-QQ
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 V
+AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
+AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 897 L/Hr
+AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 399 C
+AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: SCANNING 1 amu/sec (m/z = 20-2040)
+AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100C
+AC$CHROMATOGRAPHY: COLUMN_NAME TSK-GEL Amide-80 2.0 mm X 250 mm (TOSOH)
+AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 74/26 at 0 min, 50/50 at 60 min.
+AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 7.088 min
+AC$CHROMATOGRAPHY: SAMPLING_CONE 43.10 V
+AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
+MS$FOCUSED_ION: DERIVATIVE_FORM C29H46N2O17
+MS$FOCUSED_ION: DERIVATIVE_MASS 694.27965
+MS$FOCUSED_ION: DERIVATIVE_TYPE ABEE (p-Aminobenzoic acid ethyl ester)
+MS$FOCUSED_ION: PRECURSOR_M/Z 695.00
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+PK$SPLASH: splash10-000z0fb000-52e2618a90c53226e008
+PK$NUM_PEAK: 10
+PK$PEAK: m/z int. rel.int.
+  324.9 5.549e4 65
+  370.8 8.511e5 999
+  371.3 8.989e4 106
+  486.8 2.622e4 31
+  532.0 5.832e4 68
+  532.7 3.515e5 413
+  533.3 3.910e4 46
+  693.9 4.249e4 50
+  694.5 1.979e5 232
+  695.3 9.682e4 114
+',
+          'ACCESSION: TY000040
+RECORD_TITLE: Aconitine; LC-ESI-ITTOF; MS; [M+H]+
+DATE: 2016.01.19 (Created 2008.10.10, modified 2011.05.06)
+AUTHORS: Ken Tanaka
+LICENSE: CC BY-SA
+CH$NAME: Aconitine
+CH$NAME: NSC56464
+CH$NAME: 16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate
+CH$NAME: 20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate
+CH$COMPOUND_CLASS: Natural Product; Alkaloid
+CH$FORMULA: C34H47NO11
+CH$EXACT_MASS: 645.31491
+CH$SMILES: COC(C7)C(C61[H])(C5([H])2)C(N(CC(COC)6C7O)CC)([H])C(C(C5([H])3)(C(C(OC)C(O)(C(OC(=O)c(c4)cccc4)3)C2)O)OC(C)=O)([H])C1OC
+CH$IUPAC: InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26+,27+,28-,29+,31+,32-,33+,34-/m1/s1
+CH$LINK: CAS 302-27-2
+CH$LINK: NIKKAJI J9.871J
+CH$LINK: PUBCHEM 245005
+AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
+AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
+AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV
+AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-2000
+AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
+AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
+AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 1197.701
+AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
+MS$FOCUSED_ION: ION_TYPE [M+H]+
+PK$SPLASH: splash10-000000z000-1f6554288e1249b37bcb
+PK$NUM_PEAK: 3
+PK$PEAK: m/z int. rel.int.
+  646.3223 64380108 999
+  647.3252 26819201 416
+  648.3309 7305831 113
+',
+          'ACCESSION: TY000041
+RECORD_TITLE: Atropine; LC-ESI-ITTOF; MS; [M+H]+
+DATE: 2016.01.19 (Created 2008.10.10, modified 2011.05.06)
+AUTHORS: Ken Tanaka
+LICENSE: CC BY-SA
+CH$NAME: Atropine
+CH$NAME: Benzeneacetic acid, alpha-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
+CH$NAME: 1alphaH,5alphaH-Tropan-3alpha-ol (+-)-tropate (ester)
+CH$NAME: Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, endo-
+CH$NAME: (+-)-Atropine
+CH$NAME: (+-)-Hyoscyamine
+CH$NAME: Tropine (+-)-tropate
+CH$NAME: dl-Tropyl tropate
+CH$NAME: dl-Hyoscyamine
+CH$NAME: Tropine tropate
+CH$NAME: Atropinol
+CH$NAME: Eyesules
+CH$NAME: Atropen
+CH$NAME: Isopto-atropine
+CH$NAME: Troyl tropate
+CH$NAME: Belladenal
+CH$NAME: Atropina
+CH$NAME: Cytospaz
+CH$NAME: Donnagel
+CH$NAME: Anaspaz
+CH$NAME: Atnaa
+CH$NAME: Lonox
+CH$NAME: Neo-Diophen
+CH$NAME: DL-Tropanyl 2-hydroxy-1-phenylpropionate
+CH$NAME: 2-Phenylhydracrylic acid 3-alpha-tropanyl ester
+CH$NAME: tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate
+CH$NAME: 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl tropate
+CH$NAME: 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate
+CH$NAME: alpha-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester
+CH$NAME: Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester
+CH$NAME: (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate
+CH$NAME: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
+CH$NAME: beta-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
+CH$NAME: endo-(+/-)-alpha-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
+CH$COMPOUND_CLASS: Natural Product; Alkaloid
+CH$FORMULA: C17H23NO3
+CH$EXACT_MASS: 289.16779
+CH$SMILES: OCC(C(=O)OC(C2)CC(C3)N(C)C(C3)2)c(c1)cccc1
+CH$IUPAC: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
+CH$LINK: CAS 51-55-8
+CH$LINK: NIKKAJI J237.402A
+CH$LINK: PUBCHEM 174174
+AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
+AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
+AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV
+AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-2000
+AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
+AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
+AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 641.701
+AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
+MS$FOCUSED_ION: ION_TYPE [M+H]+
+PK$SPLASH: splash10-00z0000000-bdadd43ab0e2444986f1
+PK$NUM_PEAK: 2
+PK$PEAK: m/z int. rel.int.
+  290.1754 109188681 999
+  291.1762 21571851 197
+'
+        ],
+	## end results
+	'Method \'get_massbank_records_by_chunk\' works with a full ids list and return a nice and unique list of records from WS-MassBank');
+
+
+#### #### ##### ###### ################################################ ###### ##### ##### ###### ######
+
+								## END of MAPPER SEQUENCE ##
+
+#### #### ##### ###### ################################################ ###### ##### ##### ###### ######
+}
+
+#### #### ##### ###### ################################################ ###### ##### ##### ###### ######
+
+								## START of API SEQUENCE ##
+
+#### #### ##### ###### ################################################ ###### ##### ##### ###### ######
+elsif ($sequence eq "API") {
+
+	## testing connectMassBank on Japan and DE servers.
+	## 		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+	print "\n\t\t\t\t  * * * * * * \n" ;
+	print "\t  * * * - - - Test MassBank API from SOAP - - - * * * \n\n" ;
+
+
+
+## 		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+print "\n** Test $current_test connectMassBankJP with real uri and proxy **\n" ; $current_test++;
+isa_ok( connectMassBankJPTest(), 'SOAP::Lite' );
+
+## 		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+print "\n** Test $current_test connectMassBankDE with real uri and proxy **\n" ; $current_test++ ;
+isa_ok( connectMassBankDETest(), 'SOAP::Lite' );
+
+## 		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+print "\n** Test $current_test getInstrumentTypes with the JP server **\n" ; $current_test++ ;
+#is_deeply( getInstrumentTypesTest('JP'), ['APCI-ITFT', 'APCI-ITTOF','CE-ESI-TOF', 'CI-B', 'EI-B', 'EI-EBEB', 'ESI-ITFT', 'ESI-ITTOF', 'FAB-B', 'FAB-EB', 'FAB-EBEB', 'FD-B', 'FI-B', 'GC-EI-QQ', 'GC-EI-TOF', 'LC-APCI-QTOF', 'LC-APPI-QQ', 'LC-ESI-IT', 'LC-ESI-ITFT', 'LC-ESI-ITTOF', 'LC-ESI-Q', 'LC-ESI-QFT', 'LC-ESI-QIT', 'LC-ESI-QQ', 'LC-ESI-QTOF', 'LC-ESI-TOF', 'MALDI-QIT', 'MALDI-TOF', 'MALDI-TOFTOF'], "Works with \'JP server\' and return a list of instrument types");
+print "-- no test -- skipped because JP getInstrumentTypes method is down\n" ;
+
+print "\n** Test $current_test getInstrumentTypes with the DE server **\n" ; $current_test++ ;
+#is_deeply( getInstrumentTypesTest('EU'), ['APCI-ITFT', 'APCI-ITTOF', 'CE-ESI-TOF', 'CI-B', 'EI-B', 'EI-EBEB', 'ESI-FTICR', 'ESI-ITFT', 'ESI-ITTOF', 'FAB-B', 'FAB-EB', 'FAB-EBEB', 'FD-B', 'FI-B', 'GC-EI-QQ', 'GC-EI-TOF', 'HPLC-ESI-TOF', 'LC-APCI-Q', 'LC-APCI-QTOF', 'LC-APPI-QQ', 'LC-ESI-IT', 'LC-ESI-ITFT', 'LC-ESI-ITTOF', 'LC-ESI-Q', 'LC-ESI-QFT', 'LC-ESI-QIT', 'LC-ESI-QQ', 'LC-ESI-QTOF', 'LC-ESI-TOF', 'MALDI-QIT', 'MALDI-TOF', 'MALDI-TOFTOF', 'UPLC-ESI-QTOF'], "Works with $server server and return a list of instrument types");
+print "-- no test -- skipped because DE method is down\n" ;
+## 		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+
+## 		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+print "\n** Test $current_test initRecordObject on a well formatted massbank record string **\n" ; $current_test++ ;
+is_deeply( initRecordObjectTest('ACCESSION: KOX00001
+RECORD_TITLE: GABA; LC-ESI-QTOF; MS2; MERGED; [M-H]-
+DATE: 2011.08.24 (Created 2008.11.28)
+AUTHORS: Institute for Advanced Biosciences, Keio Univ.
+LICENSE: Copyright 2006-2011 Keio
+COMMENT: Peak data in the following records are not open to the public as requested by their authors.
+COMMENT: Instead MassBank provides the merged spectra for the public.
+COMMENT: This record was generated by merging the following three MassBank records.
+COMMENT: [Merging] KO004290 GABA; LC-ESI-QTOF; MS2; CE:10 V [M-H]-
+COMMENT: [Merging] KO004291 GABA; LC-ESI-QTOF; MS2; CE:20 V [M-H]-
+COMMENT: [Merging] KO004292 GABA; LC-ESI-QTOF; MS2; CE:30 V [M-H]-
+CH$NAME: GABA
+CH$NAME: 4-Aminobutanoate
+CH$NAME: 4-Aminobutanoic acid
+CH$NAME: 4-Aminobutylate
+CH$NAME: 4-Aminobutyrate
+CH$NAME: 4-Aminobutyric acid
+CH$NAME: gamma-Aminobutyric acid
+CH$COMPOUND_CLASS: N/A
+CH$FORMULA: C4H9NO2
+CH$EXACT_MASS: 103.06333
+CH$SMILES: NCCCC(O)=O
+CH$IUPAC: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
+CH$LINK: CAS 56-12-2
+CH$LINK: CHEBI 30566
+CH$LINK: KEGG C00334
+CH$LINK: NIKKAJI J1.375G
+CH$LINK: PUBCHEM SID:3628
+AC$INSTRUMENT: Qstar, Applied Biosystems
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
+MS$FOCUSED_ION: PRECURSOR_M/Z 102
+MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
+PK$ANNOTATION: 41.9979886273 84.0449388199 102.0555035062
+PK$NUM_PEAK: N/A
+PK$PEAK: m/z int. rel.int.
+  N/A
+'),
+{
+          'CH$NAME' => 'gamma-Aminobutyric acid',
+          'AC$MASS_SPECTROMETRY' => 'ION_MODE NEGATIVE',
+          'CH$LINK: PUBCHEM SID' => '3628',
+          'ACCESSION' => 'KOX00001',
+          'CH$COMPOUND_CLASS' => 'N/A',
+          'LICENSE' => 'Copyright 2006-2011 Keio',
+          'COMMENT: [Merging] KO004292 GABA; LC-ESI-QTOF; MS2; CE' => '30 V [M-H]-',
+          'COMMENT: [Merging] KO004291 GABA; LC-ESI-QTOF; MS2; CE' => '20 V [M-H]-',
+          'CH$IUPAC' => 'InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)',
+          'PK$ANNOTATION' => '41.9979886273 84.0449388199 102.0555035062',
+          'AUTHORS' => 'Institute for Advanced Biosciences, Keio Univ.',
+          'PK$NUM_PEAK' => 'N/A',
+          'CH$SMILES' => 'NCCCC(O)=O',
+          'AC$INSTRUMENT_TYPE' => 'LC-ESI-QTOF',
+          'CH$EXACT_MASS' => '103.06333',
+          'CH$LINK' => 'NIKKAJI J1.375G',
+          'CH$FORMULA' => 'C4H9NO2',
+          'PK$PEAK' => {
+                         'relint' => [],
+                         'int' => [],
+                         'mz' => []
+                       },
+          'DATE' => '2011.08.24 (Created 2008.11.28)',
+          'MS$FOCUSED_ION' => 'PRECURSOR_TYPE [M-H]-',
+          'RECORD_TITLE' => 'GABA; LC-ESI-QTOF; MS2; MERGED; [M-H]-',
+          'COMMENT: [Merging] KO004290 GABA; LC-ESI-QTOF; MS2; CE' => '10 V [M-H]-',
+          'AC$INSTRUMENT' => 'Qstar, Applied Biosystems',
+          'COMMENT' => 'This record was generated by merging the following three MassBank records.'
+        },
+"Works with a well formatted massbank record string and return one record object from \"KOX00001\" id");
+
+## 		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+print "\n** Test $current_test initRecordObject on a well formatted massbank record string (has peaks !!) **\n" ; $current_test++ ;
+is_deeply( initRecordObjectTest('ACCESSION: TY000040
+RECORD_TITLE: Aconitine; LC-ESI-ITTOF; MS; [M+H]+
+DATE: 2011.05.06 (Created 2008.10.10)
+AUTHORS: Ken Tanaka
+LICENSE: CC BY-SA
+CH$NAME: Aconitine
+CH$NAME: NSC56464
+CH$NAME: 16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate
+CH$NAME: 20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate
+CH$COMPOUND_CLASS: Natural Product; Alkaloid
+CH$FORMULA: C34H47NO11
+CH$EXACT_MASS: 645.31491
+CH$SMILES: COC(C7)C(C61[H])(C5([H])2)C(N(CC(COC)6C7O)CC)([H])C(C(C5([H])3)(C(C(OC)C(O)(C(OC(=O)c(c4)cccc4)3)C2)O)OC(C)=O)([H])C1OC
+CH$IUPAC: InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26+,27+,28-,29+,31+,32-,33+,34-/m1/s1
+CH$LINK: CAS 302-27-2
+CH$LINK: NIKKAJI J9.871J
+CH$LINK: PUBCHEM 245005
+AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
+AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
+AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV
+AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-2000
+AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
+AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
+AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 1197.701
+AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
+MS$FOCUSED_ION: ION_TYPE [M+H]+
+PK$NUM_PEAK: 3
+PK$PEAK: m/z int. rel.int.
+  646.3223 64380108 999
+  647.3252 26819201 416
+  648.3309 7305831 113
+'),
+{
+          'MS$FOCUSED_ION' => 'ION_TYPE [M+H]+',
+          'CH$COMPOUND_CLASS' => 'Natural Product; Alkaloid',
+          'CH$EXACT_MASS' => '645.31491',
+          'AC$MASS_SPECTROMETRY' => 'SCANNING_RANGE 100-2000',
+          'AC$INSTRUMENT' => 'Shimadzu LC20A-IT-TOFMS',
+          'PK$PEAK' => {
+                         'mz' => [
+                                   '646.3223',
+                                   '647.3252',
+                                   '648.3309'
+                                 ],
+                         'int' => [
+                                    '64380108',
+                                    '26819201',
+                                    '7305831'
+                                  ],
+                         'relint' => [
+                                       '999',
+                                       '416',
+                                       '113'
+                                     ]
+                       },
+          'CH$IUPAC' => 'InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26+,27+,28-,29+,31+,32-,33+,34-/m1/s1',
+          'AC$CHROMATOGRAPHY' => 'SOLVENT (A)5 mM ammonium acetate, (B)CH3CN',
+          'DATE' => '2011.05.06 (Created 2008.10.10)',
+          'LICENSE' => 'CC BY-SA',
+          'AC$INSTRUMENT_TYPE' => 'LC-ESI-ITTOF',
+          'CH$FORMULA' => 'C34H47NO11',
+          'CH$LINK' => 'PUBCHEM 245005',
+          'CH$NAME' => '20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate',
+          'PK$NUM_PEAK' => '3',
+          'ACCESSION' => 'TY000040',
+          'RECORD_TITLE' => 'Aconitine; LC-ESI-ITTOF; MS; [M+H]+',
+          'CH$SMILES' => 'COC(C7)C(C61[H])(C5([H])2)C(N(CC(COC)6C7O)CC)([H])C(C(C5([H])3)(C(C(OC)C(O)(C(OC(=O)c(c4)cccc4)3)C2)O)OC(C)=O)([H])C1OC',
+          'AUTHORS' => 'Ken Tanaka'
+        },
+"Works with a well formatted massbank record string and return one record object from \"KOX00001\" id");
+
+## 		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+print "\n** Test $current_test getRecord on $server server with a true ID **\n" ; $current_test++ ;
+is_deeply( getRecordInfoTest($server, ['KOX00001']),
+['ACCESSION: KOX00001
+RECORD_TITLE: GABA; LC-ESI-QTOF; MS2; MERGED; [M-H]-
+DATE: 2011.08.24 (Created 2008.11.28)
+AUTHORS: Institute for Advanced Biosciences, Keio Univ.
+LICENSE: Copyright 2006-2011 Keio
+COMMENT: Peak data in the following records are not open to the public as requested by their authors.
+COMMENT: Instead MassBank provides the merged spectra for the public.
+COMMENT: This record was generated by merging the following three MassBank records.
+COMMENT: [Merging] KO004290 GABA; LC-ESI-QTOF; MS2; CE:10 V [M-H]-
+COMMENT: [Merging] KO004291 GABA; LC-ESI-QTOF; MS2; CE:20 V [M-H]-
+COMMENT: [Merging] KO004292 GABA; LC-ESI-QTOF; MS2; CE:30 V [M-H]-
+CH$NAME: GABA
+CH$NAME: 4-Aminobutanoate
+CH$NAME: 4-Aminobutanoic acid
+CH$NAME: 4-Aminobutylate
+CH$NAME: 4-Aminobutyrate
+CH$NAME: 4-Aminobutyric acid
+CH$NAME: gamma-Aminobutyric acid
+CH$COMPOUND_CLASS: N/A
+CH$FORMULA: C4H9NO2
+CH$EXACT_MASS: 103.06333
+CH$SMILES: NCCCC(O)=O
+CH$IUPAC: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
+CH$LINK: CAS 56-12-2
+CH$LINK: CHEBI 30566
+CH$LINK: KEGG C00334
+CH$LINK: NIKKAJI J1.375G
+CH$LINK: PUBCHEM SID:3628
+AC$INSTRUMENT: Qstar, Applied Biosystems
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
+MS$FOCUSED_ION: PRECURSOR_M/Z 102
+MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
+PK$ANNOTATION: 41.9979886273 84.0449388199 102.0555035062
+PK$NUM_PEAK: N/A
+PK$PEAK: m/z int. rel.int.
+  N/A
+'],
+"Works with $server server and return one record from \"KOX00001\" id");
+
+## 	test a false massbank ID	- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+print "\n** Test $current_test getRecord with a false ID **\n" ; $current_test++ ;
+is_deeply( getRecordInfoTest($server, ['KOX100101']), [undef], "Method \'getRecordInfo\' works with $server server and manage no sended record from \"KOX100101\" a false id");
+
+## 	test a false massbank ID	- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+print "\n** Test $current_test getRecord with a false ID into a real list **\n" ; $current_test++;
+is_deeply( getRecordInfoTest($server, ['KOX100101', 'KOX00001']), ['ACCESSION: KOX00001
+RECORD_TITLE: GABA; LC-ESI-QTOF; MS2; MERGED; [M-H]-
+DATE: 2011.08.24 (Created 2008.11.28)
+AUTHORS: Institute for Advanced Biosciences, Keio Univ.
+LICENSE: Copyright 2006-2011 Keio
+COMMENT: Peak data in the following records are not open to the public as requested by their authors.
+COMMENT: Instead MassBank provides the merged spectra for the public.
+COMMENT: This record was generated by merging the following three MassBank records.
+COMMENT: [Merging] KO004290 GABA; LC-ESI-QTOF; MS2; CE:10 V [M-H]-
+COMMENT: [Merging] KO004291 GABA; LC-ESI-QTOF; MS2; CE:20 V [M-H]-
+COMMENT: [Merging] KO004292 GABA; LC-ESI-QTOF; MS2; CE:30 V [M-H]-
+CH$NAME: GABA
+CH$NAME: 4-Aminobutanoate
+CH$NAME: 4-Aminobutanoic acid
+CH$NAME: 4-Aminobutylate
+CH$NAME: 4-Aminobutyrate
+CH$NAME: 4-Aminobutyric acid
+CH$NAME: gamma-Aminobutyric acid
+CH$COMPOUND_CLASS: N/A
+CH$FORMULA: C4H9NO2
+CH$EXACT_MASS: 103.06333
+CH$SMILES: NCCCC(O)=O
+CH$IUPAC: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
+CH$LINK: CAS 56-12-2
+CH$LINK: CHEBI 30566
+CH$LINK: KEGG C00334
+CH$LINK: NIKKAJI J1.375G
+CH$LINK: PUBCHEM SID:3628
+AC$INSTRUMENT: Qstar, Applied Biosystems
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
+MS$FOCUSED_ION: PRECURSOR_M/Z 102
+MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
+PK$ANNOTATION: 41.9979886273 84.0449388199 102.0555035062
+PK$NUM_PEAK: N/A
+PK$PEAK: m/z int. rel.int.
+  N/A
+'], "Method \'getRecordInfo\' works with $server server and don\'t send record from \"KOX100101\" a false id into a list");
+
+
+## 	test an undef massbank IDs list	- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+print "\n** Test $current_test getRecord with a undef list of IDs **\n" ; $current_test++;
+is_deeply( getRecordInfoTest($server, undef), [], "Method \'getRecordInfo\' works with $server server and manage undef massbank ids list");
+
+##	test an empty massbank IDs list	- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+print "\n** Test $current_test getRecord with a void list of IDs **\n" ; $current_test++ ;
+is_deeply( getRecordInfoTest($server, [] ), [], "Method \'getRecordInfo\' works with $server server and manage empty massbank ids list");
+
+##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+print "\n** Test $current_test getRecord on $server server with only one real ID **\n" ; $current_test++;
+is_deeply( getRecordInfoTest($server, ['KOX00001']),
+['ACCESSION: KOX00001
+RECORD_TITLE: GABA; LC-ESI-QTOF; MS2; MERGED; [M-H]-
+DATE: 2011.08.24 (Created 2008.11.28)
+AUTHORS: Institute for Advanced Biosciences, Keio Univ.
+LICENSE: Copyright 2006-2011 Keio
+COMMENT: Peak data in the following records are not open to the public as requested by their authors.
+COMMENT: Instead MassBank provides the merged spectra for the public.
+COMMENT: This record was generated by merging the following three MassBank records.
+COMMENT: [Merging] KO004290 GABA; LC-ESI-QTOF; MS2; CE:10 V [M-H]-
+COMMENT: [Merging] KO004291 GABA; LC-ESI-QTOF; MS2; CE:20 V [M-H]-
+COMMENT: [Merging] KO004292 GABA; LC-ESI-QTOF; MS2; CE:30 V [M-H]-
+CH$NAME: GABA
+CH$NAME: 4-Aminobutanoate
+CH$NAME: 4-Aminobutanoic acid
+CH$NAME: 4-Aminobutylate
+CH$NAME: 4-Aminobutyrate
+CH$NAME: 4-Aminobutyric acid
+CH$NAME: gamma-Aminobutyric acid
+CH$COMPOUND_CLASS: N/A
+CH$FORMULA: C4H9NO2
+CH$EXACT_MASS: 103.06333
+CH$SMILES: NCCCC(O)=O
+CH$IUPAC: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
+CH$LINK: CAS 56-12-2
+CH$LINK: CHEBI 30566
+CH$LINK: KEGG C00334
+CH$LINK: NIKKAJI J1.375G
+CH$LINK: PUBCHEM SID:3628
+AC$INSTRUMENT: Qstar, Applied Biosystems
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
+MS$FOCUSED_ION: PRECURSOR_M/Z 102
+MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
+PK$ANNOTATION: 41.9979886273 84.0449388199 102.0555035062
+PK$NUM_PEAK: N/A
+PK$PEAK: m/z int. rel.int.
+  N/A
+'],
+"Method \'getRecordInfo\' works with $server server and return one record from \"KOX00001\" id");
+
+##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+
+
+##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+# ARGVTS : $mzs, $intensities, $ion, $instruments, $max, $unit, $tol, $cutoff
+# Structure of res : %ret = {'res' => [], 'num_res' => int, 'pcgroup_id'=> int }
+print "\n** Test $current_test searchSpectrum with a list of mzs, intensities and real search parameters **\n" ; $current_test++;
+is_deeply( searchSpectrumTest(
+		['273.096', '289.086', '290.118', '291.096', '292.113', '579.169', '580.179'],
+		['300', '300', '300', '300', '300', '300', '300'],
+		'Positive', # mode
+		['all'],		# instrument
+		'2',		# max return / only 2 for test
+		'unit',		# unit (unit or ppm)
+		0.3, 		# tol with unit = unit / can be also 50 with unit = ppm
+		50			# cutoff
+	),
+	{ 'num_res' => 2, 'pcgroup_id' => 1, 'res' =>
+		[
+			{
+				'title' => 'Lormetazepam; LC-ESI-Q; MS; POS; 60 V',
+				'exactMass' => '334.02758',
+				'score' => '0.428034082411',
+				'id' => 'WA001260',
+				'formula' => 'C16H12Cl2N2O2'
+			},
+			{
+				'formula' => 'C16H12Cl2N2O2',
+				'exactMass' => '334.02758',
+				'score' => '0.385859601865',
+				'id' => 'WA001261',
+				'title' => 'Lormetazepam; LC-ESI-Q; MS; POS; 45 V'
+			}
+		]
+	},
+"Method \'searchSpectrum\' works with $server server and return a list of entries from given mzs list");
+
+##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+# ARGVTS : $mzs, $intensities, $ion, $instruments, $max, $unit, $tol, $cutoff
+# Structure of res : %ret = {'res' => [], 'num_res' => int, 'pcgroup_id'=> int }
+print "\n** Test $current_test searchSpectrum with the Atrazine fingerprint and real search parameters **\n" ; $current_test++;
+is_deeply( searchSpectrumTest(
+		['68.0245', '96.056', '104.0014', '132.0328', '138.1031', '146.0233', '174.0547', '180.125', '188.0703'],
+		['300', '300', '300', '300', '300', '300', '300'],
+		'Positive', # mode
+		['all'],		# instrument
+		'2',		# max return / only 2 for test
+		'unit',		# unit (unit or ppm)
+		0.3, 		# tol with unit = unit / can be also 50 with unit = ppm
+		50			# cutoff
+	),
+	{ 'num_res' => 2, 'pcgroup_id' => 1, 'res' =>
+		[
+			{
+				'title' => 'Lormetazepam; LC-ESI-Q; MS; POS; 60 V',
+				'exactMass' => '334.02758',
+				'score' => '0.428034082411',
+				'id' => 'WA001260',
+				'formula' => 'C16H12Cl2N2O2'
+			},
+			{
+				'formula' => 'C16H12Cl2N2O2',
+				'exactMass' => '334.02758',
+				'score' => '0.385859601865',
+				'id' => 'WA001261',
+				'title' => 'Lormetazepam; LC-ESI-Q; MS; POS; 45 V'
+			}
+		]
+	},
+"Method \'searchSpectrum\' works with $server server and return the Atrazine record from given mzs list");
+
+
+
+##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+# ARGVTS : $mzs, $intensities, $ion, $instruments, $max, $unit, $tol, $cutoff
+print "\n** Test $current_test searchSpectrum with a list of mzs, intensities and real search parameters **\n" ; $current_test++;
+is_deeply( searchSpectrumTest(
+		['273.096', '289.086', '290.118', '291.096', '292.113', '579.169', '580.179'],
+		['5', '5', '5', '5', '5', '5', '5'],
+		'Positive', # mode
+		['all'],		# instrument
+		'2',		# max return / only 2 for test
+		'unit',		# unit (unit or ppm)
+		0.3, 		# tol with unit = unit / can be also 50 with unit = ppm
+		50			# cutoff
+	),
+	{ 'num_res' => 2, 'pcgroup_id' => 1, 'res' =>
+		[
+			{
+				'title' => 'Lormetazepam; LC-ESI-Q; MS; POS; 60 V',
+				'exactMass' => '334.02758',
+				'score' => '0.428034082411',
+				'id' => 'WA001260',
+				'formula' => 'C16H12Cl2N2O2'
+			},
+			{
+				'formula' => 'C16H12Cl2N2O2',
+				'exactMass' => '334.02758',
+				'score' => '0.385859601865',
+				'id' => 'WA001261',
+				'title' => 'Lormetazepam; LC-ESI-Q; MS; POS; 45 V'
+			}
+		]
+	},
+"Method \'searchSpectrum\' works with $server server and return a list of entries from given mzs list with no intensity (very low in true)");
+##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+# ARGVTS : $mzs, $intensities, $ion, $instruments, $max, $unit, $tol, $cutoff
+print "\n** Test $current_test searchSpectrum with a list of mzs, intensities and real search parameters - /!\\ Bug - Real intensity **\n" ; $current_test++;
+is_deeply( searchSpectrumTest(
+		['121.5145853','121.6260795','126.186473','126.2979602','126.4094198','184.0731041'],
+		['614328.101','298110.8522','1372105.065','799423.8448','99064.65118','2342541.316'],
+		'Positive', # mode
+		['all'],		# instrument
+		'2',		# max return / only 2 for test
+		'unit',		# unit (unit or ppm)
+		0.3, 		# tol with unit = unit / can be also 50 with unit = ppm
+		50			# cutoff
+	),
+	{ 'num_res' => 1, 'pcgroup_id' => 1, 'res' =>
+		[
+			{
+				'formula' => 'C12H13NO2',
+				'id' => 'KO003209',
+				'title' => '3-Indolebutyric acid; LC-ESI-QQ; MS2; CE:30 V; [M+H]+',
+				'score' => '0.239887404489',
+				'exactMass' => '203.09463'
+			}
+		]
+	},
+"Method \'searchSpectrum\' works with $server server and return a list of entries from given mzs list /!\\ Bug - Real intensity");
+
+##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+# ARGVTS : $mzs, $intensities, $ion, $instruments, $max, $unit, $tol, $cutoff
+print "\n** Test $current_test searchSpectrum with a list of mzs, intensities and real search parameters - /!\\ Bug - Real relative intensity **\n" ; $current_test++;
+is_deeply( searchSpectrumTest(
+		['121.51459','121.62608','126.18647','126.29796','126.40942','184.0731','385.23','502.29222','503.29564','548.33424','550.32453','551.32481','566.28931','566.79058','568.339'],
+		['2','1','7','4','1','5','0','18','5','4','1','1','0','0','999'],
+		'Positive', # mode
+		['all'],		# instrument
+		'2',		# max return / only 2 for test
+		'unit',		# unit (unit or ppm)
+		0.3, 		# tol with unit = unit / can be also 50 with unit = ppm
+		50			# cutoff
+	),
+	{ 'num_res' => 2, 'pcgroup_id' => 1, 'res' =>
+		[
+			{
+			'id' => 'CA000162',
+			'exactMass' => '568.42803',
+			'title' => 'beta,beta-Carotene-2,2\'-diol; FAB-EBEB; MS2; m/z: 568.43; [M]*+',
+			'formula' => 'C40H56O2',
+			'score' => '0.904567659364'
+			},
+			{
+			'exactMass' => '568.42803',
+			'id' => 'CA000153',
+			'score' => '0.620521335460',
+			'formula' => 'C40H56O2',
+			'title' => 'Isozeaxanthin; FAB-EBEB; MS2; m/z: 568.43; [M]*+'
+			}
+		]
+	},
+"Method \'searchSpectrum\' works with $server server and return a list of entries from given mzs list /!\\ Bug - Real relative intensity");
+
+##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+# ARGVTS : $mzs, $intensities, $ion, $instruments, $max, $unit, $tol, $cutoff
+print "\n** Test $current_test searchSpectrum with a list of mzs, intensities and max = 2 **\n" ; $current_test++;
+is_deeply( searchSpectrumNBTest(
+		['273.096', '289.086', '290.118', '291.096', '292.113', '579.169', '580.179'],
+		['300', '300', '300', '300', '300', '300', '300'],
+		'Positive', # mode
+		['all'],	# instrument
+		'2',		# max return / only 2 for test
+		'unit',		# unit (unit or ppm)
+		0.3, 		# tol with unit = unit / can be also 50 with unit = ppm
+		50			# cutoff
+	),
+	2,
+'Method \'searchSpectrum\' works with $server server and return the right number of entries from given mzs list and parameters (max)');
+
+##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+# ARGVTS : $mzs, $intensities, $ion, $instruments, $max, $unit, $tol, $cutoff
+print "\n** Test $current_test searchSpectrum with a list of mzs, but no intensity (in true very low) and max = 2 **\n" ; $current_test++;
+is_deeply( searchSpectrumNBTest(
+		['273.096', '289.086', '290.118', '291.096', '292.113', '579.169', '580.179'],
+		[10, 10, 10, 10, 10, 10, 10 ],
+		'Positive', # mode
+		['all'],	# instrument
+		'2',		# max return / only 2 for test
+		'unit',		# unit (unit or ppm)
+		0.3, 		# tol with unit = unit / can be also 50 with unit = ppm
+		50			# cutoff
+	),
+	2,
+'Method \'searchSpectrum\' works with $server server and return the right number of entries from given mzs list and no intensity');
+
+##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+# ARGVTS : $mzs, $intensities, $ion, $instruments, $max, $unit, $tol, $cutoff
+print "\n** Test $current_test searchSpectrum with a list of mzs, intensities and no optionnal parameter like instrument, unit, tolerance and cutoff **\n" ; $current_test ++;
+is_deeply( searchSpectrumNBTest(
+		['273.096', '289.086', '290.118', '291.096', '292.113', '579.169', '580.179'],
+		['300', '300', '300', '300', '300', '300', '300'],
+		'Positive', # mode
+		undef,		# instrument
+		'2',		# max return / only 2 for test
+		undef,		# unit (unit or ppm)
+		undef, 		# tol with unit = unit / can be also 50 with unit = ppm
+		undef		# cutoff
+	),
+	2,
+'Method \'searchSpectrum\' works with $server server and return the right number of entries from def parameters (instrument, unit, tolerance, cutoff )');
+
+##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+# ARGVTS : $mzs, $intensities, $ion, $instruments, $max, $unit, $tol, $cutoff, $max
+print "\n** Test $current_test searchSpectrum with a list of mzs, intensities and no conf parameters for instrument, unit, tolerance and cutoff (value by default) **\n" ; $current_test++;
+is_deeply( searchSpectrumNBTest(
+		['273.096', '289.086', '290.118', '291.096', '292.113', '579.169', '580.179'],
+		['300', '300', '300', '300', '300', '300', '300'],
+		'Positive', # mode
+		undef,		# instrument - ['all'] by default
+		undef,		# max return - 0 by default
+		undef,		# unit - unit by default
+		undef, 		# tol - 0.3  (by default) with unit = unit / can be also 50  (by default) with unit = ppm
+		undef		# cutoff - 5 by default
+	),
+	388,
+'Method \'searchSpectrum\' works with $server server and return the right number of entries (363) with undef parameters (instrument, unit, tolerance, cutoff, max )');
+
+##		- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+# ARGVTS : $ids
+print "\n** Test $current_test getPeak with a list ids **\n" ; $current_test++;
+is_deeply( getPeakTest( ['PR020003', 'FU000001']),
+	[
+		{
+			'numPeaks' => '9',
+			'mzs' => ['207.0897','210.0499','224.5345','225.2768','226.0377','226.9938','227.9228','243.1025','410.0056'],
+			'intensities' => ['8.488e2','9.442e2','1.093e3','5.294e4','2.896e4','7.015e3','7.870e2','4.024e3','5.620e2'],
+			'id' => 'PR020003'
+		},
+		{
+			'id' => 'FU000001',
+			'intensities' => ['3.277e5', '3.036e4', '5.812e4', '2.982e5', '5.196e4','4.564e5', '8.939e5','5.537e4'],
+			'mzs' => ['370.8', '371.4', '532.0', '532.6', '533.3', '694.1', '694.8','695.4'],
+			'numPeaks' => '8'
+		}
+	],
+'Method \'getPeak\' works with $server server and return the peak lists from given ids list');
+
+
+
+
+print "\n- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n" ;
+
+}
+else {
+	croak "Can\'t launch any test : no sequence clearly defined !!!!\n" ;
+}
+
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/input01_69-pcgroups-mz-relative_int.tabular	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +1,70 @@
+mz	mzmin	mzmax	rt	rtmin	rtmax	into	intb	maxo	sn	sample	isotopes	adduct	pcgroup
+303.0485467	303.0479126	303.0501709	273.698	270.334	278.072	247182.3356	246032.8821	80132	351	1	[8][M]+		1
+304.0519266	304.050354	304.0531006	273.362	270.671	278.072	39377.69332	39179.45225	12431	267	1	[8][M+1]+		1
+305.0552454	305.0523376	305.0632324	274.034	271.007	278.072	6932.447143	6916.875306	2489	149	1	[8][M+2]+		1
+325.0531081	325.0501099	325.0581665	273.698	271.007	278.744	16589.13717	16498.21541	4449	72	1	[1][M]+		1
+325.5558227	325.5527039	325.5592346	273.698	270.334	278.744	5385.764	5364.939238	1474	158	1			1
+326.0658445	326.0617065	326.0741272	274.034	271.007	278.408	3192.858682	3180.844071	959	118	1	[1][M+1]+		1
+334.0589389	334.0574951	334.0603943	273.698	270.334	278.744	54965.0688	54850.32436	13751	389	1			1
+334.5601886	334.5524292	334.5627747	273.362	270.334	279.753	16357.10268	16227.57541	4281	166	1			1
+335.0608018	335.0567017	335.0646362	274.034	270.671	278.072	5194.492773	5184.064091	1421	148	1			1
+465.101281	465.0989685	465.1035461	273.698	270.334	278.408	108485.9646	108377.6304	35620	1343	1	[10][M]+	[M+H-C6H10O4]+ 610.147	1
+466.1044404	466.0985107	466.1070862	273.362	270.334	278.072	26116.08643	26072.63829	8449	532	1	[10][M+1]+		1
+467.1065989	467.1006775	467.1124573	274.034	270.671	278.072	5576.989909	5560.706107	2070	174	1	[10][M+2]+		1
+503.0443595	503.0398865	503.0495605	274.034	270.671	278.744	2661.062625	2635.329938	919	62	1			1
+519.0203434	519.0109863	519.03125	273.698	271.007	278.408	3261.486136	3233.291851	1105	74	1	[2][M]+		1
+520.0216826	520.0151978	520.031189	274.371	271.007	278.072	767.3935714	756.3133696	303	20	1	[2][M+1]+		1
+611.1574452	611.1509399	611.159729	273.362	270.334	278.072	52749.60957	52698.08698	21130	1529	1	[6][M]+	[M+H]+ 610.147	1
+612.1618463	612.1569824	612.166626	273.362	270.671	277.735	16140.56724	16129.11427	6402	867	1	[6][M+1]+		1
+613.1621027	613.1480713	613.1749268	273.698	271.007	278.072	3880.703571	3874.311429	1483	291	1	[6][M+2]+		1
+630.6266888	630.6172485	630.6311646	273.698	271.007	278.072	17110.08429	17103.35571	6626	1590	1	[4][M]2+		1
+631.1270815	631.1121216	631.1309814	274.034	270.671	278.072	7219.6755	7213.283727	2839	876	1	[4][M+1]2+		1
+633.1395015	633.1376953	633.1422119	273.698	270.334	278.408	78153.96508	77951.91484	23827	744	1	[9][M]+	[M+Na]+ 610.147	1
+634.1424296	634.1401978	634.1456909	273.698	270.334	278.408	23879.52783	23851.69336	7234	695	1	[9][M+1]+		1
+635.1427623	635.1370239	635.1464844	273.698	270.334	278.408	7234.640417	7226.23	2120	2119	1	[9][M+2]+		1
+636.1507892	636.1391602	636.1651001	274.371	271.007	278.744	1583.057478	1561.299402	636	47	1	[9][M+3]+		1
+649.1057016	649.1015625	649.1113892	273.362	270.671	277.735	5106.935619	5097.414576	1555	240	1	[3][M]2+	[2M+2K]2+ 610.147	1
+649.6002579	649.5925293	649.6157227	273.698	271.343	277.735	972.9296842	967.2105263	351	77	1	[3][M+1]2+		1
+650.1081035	650.0990601	650.1168213	273.698	271.007	279.417	1549.122	1535.345619	602	64	1	[3][M+2]2+		1
+655.1225036	655.1105957	655.1422119	273.362	270.671	277.399	1257.1268	1250.7352	412	86	1		[M+2Na-H]+ 610.147	1
+717.0893975	717.0775146	717.1069946	273.698	273.362	278.408	453.1308	447.1303628	171	26	1		[M+K+NaCOOH]+ 610.147	1
+135.0459028	135.0454712	135.0463409	280.426	276.725	285.476	97555.81142	97424.69475	30037	822	1	[14][M]+	[M+H-H2O]+ 152.048	2
+136.0490744	136.0469818	136.0510406	280.426	277.061	284.126	9243.038571	9236.31	2771	477	1	[14][M+1]+		2
+153.0565924	153.0544586	153.0579376	280.426	276.725	282.78	4206.543056	4165.861024	1470	39	1		[M+H]+ 152.048	2
+175.0362187	175.0328674	175.0382385	280.426	278.072	283.789	7465.729412	7459.72416	2930	310	1	[13][M]+	[M+Na]+ 152.048	2
+176.0376081	176.0342712	176.0409698	280.089	275.716	281.098	410.713875	408.695625	320	108	1	[13][M+1]+		2
+197.0192355	197.0154266	197.0233002	280.762	277.735	284.126	963.0227895	952.3813158	394	30	1		[M+2Na-H]+ 152.048	2
+403.0711753	403.0660706	403.0734253	279.753	278.408	282.78	399.5335385	396.1704615	260	26	1			2
+117.0358602	117.033165	117.0389862	278.072	275.38	281.098	994.5956471	970.9683282	507	24	1			3
+145.0301952	145.0294189	145.0324097	278.072	274.707	282.107	20533.65455	20181.26777	7200	53	1	[12][M]+		3
+146.0338015	146.0315704	146.0370331	278.072	276.052	281.098	2337.98	2333.2704	849	848	1	[12][M+1]+		3
+149.0608613	149.0575104	149.0633545	278.072	275.043	281.098	3561.349167	3549.48464	1285	90	1		[M+H-C2H2O2]+ 194.055 [M+H-NO2]+ 194.055	3
+163.0397626	163.0365295	163.042099	277.735	276.052	279.417	718.091	709.4482632	368	25	1		[M+H-CH4O]+ 194.055	3
+177.0539492	177.0531006	177.05513	278.072	274.034	282.444	31098.8344	30490.44511	11319	57	1	[11][M]+	[M+H-H2O]+ 194.055	3
+178.0578014	178.0528107	178.0614929	278.072	275.043	282.78	3510.916043	3464.439494	1316	54	1	[11][M+1]+		3
+195.0644538	195.0613861	195.0670013	278.072	275.716	280.762	1925.5536	1901.981571	858	35	1		[M+H]+ 194.055	3
+196.0700972	196.0676727	196.0720062	278.072	277.061	281.435	279.2630769	271.3225846	204	13	1		[M+K]+ 157.103	3
+217.047301	217.044632	217.0532379	277.735	275.38	279.417	1703.950417	1700.249833	886	885	1		[M+Na]+ 194.055	3
+233.0121036	233.0091858	233.0163269	278.072	274.707	282.107	3540.9	3531.509848	1481	132	1		[M+K]+ 194.055	3
+251.0221026	251.0169678	251.0265961	278.072	273.698	281.435	3523.02613	3499.142348	1254	70	1		[M+Na+K]2+ 440.098	3
+269.0328959	269.0281982	269.0385742	278.072	276.052	281.771	2372.712176	2351.730706	1008	67	1		[M+H-CH4O]+ 300.045	3
+279.0200882	279.0171509	279.0247803	278.408	275.043	280.762	740.7787059	734.4572941	454	41	1		[M+K+HCOOH]+ 194.055	3
+297.0306054	297.0255432	297.038147	278.072	275.38	280.426	1108.1016	1103.392	385	384	1			3
+301.0504305	301.0436401	301.0579834	277.735	274.371	281.435	486.0704762	468.779315	240	12	1		[M+H]+ 300.045 [M+H-C7H6O2]+ 422.084	3
+308.0261572	308.0209351	308.034668	278.072	275.716	282.444	751.5176	741.6344	323	27	1			3
+315.0378642	315.0346375	315.0412598	277.735	276.389	279.753	570.8708	568.516	324	323	1		[M+H-H14O7]+ 440.098	3
+371.2623675	371.2585754	371.2679749	277.399	275.38	279.417	1014.632667	1010.932083	456	455	1		[M+H-C3H4]+ 410.275	3
+422.0847921	422.0766602	422.0930786	277.399	275.716	279.081	817.022	813.9935	617	129	1			3
+425.0339018	425.0305176	425.0410461	277.735	276.052	279.417	398.7525	388.7106316	267	13	1			3
+427.0703433	427.0647888	427.0771484	278.072	274.707	282.107	1897.090909	1889.026807	1024	98	1	[7][M]+	[2M+K]+ 194.055	3
+428.071429	428.0612793	428.0791016	278.072	273.362	280.762	553.6545455	544.381348	310	27	1	[7][M+1]+		3
+443.0411698	443.0319519	443.0491333	278.072	273.362	280.089	842.8931	834.6301017	384	31	1			3
+445.074958	445.0639954	445.0813599	277.735	274.707	281.098	1661.996368	1649.526711	758	53	1	[5][M]+	[M+Na]+ 422.084	3
+446.0817674	446.0753784	446.0857849	277.735	276.725	280.426	352.6043636	348.2589676	238	23	1	[5][M+1]+		3
+449.2321066	449.2252808	449.2385864	277.735	275.716	282.107	1741.715684	1720.915388	631	37	1		[M+K]+ 410.275	3
+463.0878154	463.078186	463.0952759	278.072	274.707	283.116	819.0366	814.7170295	408	71	1		[M+Na]+ 440.098	3
+472.296343	472.2885132	472.3045959	277.399	275.716	280.089	369.0139231	363.6954096	249	23	1		[3M+H]+ 157.103	3
+480.3076532	480.2977295	480.315033	277.399	276.052	280.762	412.125	404.4284586	208	19	1			3
+607.1399722	607.1333618	607.1530151	278.072	274.034	282.107	284.236875	281.321625	211	34	1			3
+621.1283748	621.1159668	621.1455688	278.072	276.389	279.753	434.6288	431.6012	258	43	1		[3M+K]+ 194.055	3
+21.1283748	21.1159668	21.1455688	78.072	76.389	79.753	34.6288	31.6012	258	43	1		[X]+ 94.055	4
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/input02_2214-mz-int-pcgroups.tabular	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +1,2215 @@
+mz	QC6	pcgroup
+121.5145853	614328.101	1
+121.6260795	298110.8522	1
+126.186473	1372105.065	1
+126.2979602	799423.8448	1
+126.4094198	99064.65118	1
+184.0731041	2342541.316	1
+385.2300024	153777.6254	1
+502.2922166	6619648.811	1
+503.2956385	1681584.125	1
+548.334235	2507995.364	1
+550.3245293	829008.4774	1
+551.3248058	368415.0327	1
+566.2893078	157486.0653	1
+566.7905764	48222.51792	1
+568.3390012	446382177.5	1
+570.3450055	28876124.32	1
+571.3479121	2988517.198	1
+572.3505372	225428.16	1
+579.3233358	216856.8949	1
+587.3122117	917520.0619	1
+587.8139534	690601.2217	1
+588.3154837	58952.83371	1
+592.3272029	502690.7187	1
+626.392138	1395956.985	1
+636.313923	174562.4613	1
+652.2915266	967624.7076	1
+653.2949542	291543.285	1
+666.307255	243719.0918	1
+112.6288375	117890.6728	2
+358.2770237	0	2
+411.3575423	165856.1927	2
+478.3218145	545683.9077	2
+479.3251723	144657.5645	2
+496.3388594	326649278.1	2
+497.3421007	86412954.14	2
+498.3448681	12878117.73	2
+499.3471079	1028079.683	2
+507.3234575	167638.1508	2
+515.3122686	720161.6218	2
+515.8139796	397175.3526	2
+518.3207866	13745773.19	2
+519.3241556	3311868.986	2
+520.3272042	243489.526	2
+534.2948444	504710.1168	2
+554.3921216	1385635.332	2
+555.3954949	348251.8324	2
+564.313868	168012.914	2
+580.2914584	995761.851	2
+581.2947583	204696.4707	2
+586.3083281	138599.0003	2
+594.3070945	92685.13566	2
+596.370224	615370.5679	2
+597.3736566	72737.09261	2
+115.9676656	121776.9211	3
+317.2007344	2098352.407	3
+318.2040976	458557.6832	3
+319.2073582	0	3
+353.3521065	1658398.883	3
+474.3570859	360044.8496	3
+482.3597638	1296382.244	3
+483.3631202	301426.7483	3
+504.3378034	238621.0857	3
+522.3543945	180368757.6	3
+523.3577138	50377590.4	3
+524.3607156	7255131.902	3
+525.3630416	599539.8512	3
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+623.3157351	59595.99978	216
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+407.4353168	0	219
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+300.1799891	82332.33106	222
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+741.1570223	268693.5274	226
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+552.4016221	173428.497	236
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+683.1486598	953476.9982	237
+140.0015248	1481524.191	238
+318.190497	99823.94702	239
+125.9859013	398103.8614	240
+140.001529	515654.018	240
+354.3360615	162417.8304	241
+436.2866909	19798.56509	241
+662.511116	525647.8204	241
+192.0685326	204010.2836	242
+404.3153945	172593.5184	243
+414.3206753	267993.0298	244
+536.3702259	337991.5355	245
+395.4352892	0	246
+660.5454221	982415.7565	246
+315.1849177	51050.16753	247
+366.4088767	305943.203	248
+401.3884867	366661.2675	248
+567.3793829	267430.8508	249
+300.2715203	720705.831	250
+358.2482107	66718.49533	251
+514.2846879	429406.7596	251
+515.3258901	130170.3144	252
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+495.2877678	20129.07861	255
+745.5931083	592730.4401	256
+446.2792894	192580.6632	257
+580.3600032	624930.1471	258
+391.4040611	399686.7138	259
+512.284429	143159.2769	260
+644.4541038	496178.6893	261
+463.258152	159530.9721	262
+332.1387163	295157.0875	263
+366.195784	252882.1663	264
+513.334647	141263.2114	264
+396.3829774	399287.5827	265
+375.2171567	0	266
+570.3447994	168316.8779	266
+299.1385621	90889.18344	267
+379.3677563	304867.3484	268
+535.3166131	105152.0583	269
+379.2947774	82853.65353	270
+609.2884105	17567.99291	270
+167.1426455	528168.2992	271
+229.2156985	1470185.756	271
+258.2503877	1747023.071	271
+304.2346716	293927.2153	271
+268.299456	97516.96626	272
+327.3365798	489140.8783	273
+710.5113943	260788.053	274
+748.5846242	429602.6287	274
+286.3099308	253226.1009	275
+360.3367435	374524.0159	276
+533.4303433	139679.1578	276
+301.1186907	71381.29913	277
+336.2502204	283760.9261	278
+420.309974	107758.5217	278
+300.3367153	119773.3762	279
+193.1069965	36354.11507	280
+377.3518862	137936.1303	281
+392.2787938	191496.038	282
+408.2220371	92686.4699	283
+466.1963276	137678.0055	284
+161.132084	380636.3981	285
+292.2013976	41466.78924	286
+316.2112756	110076.0906	287
+248.2367912	431074.2413	288
+402.2819963	109317.5765	289
+444.3465296	159998.0154	289
+209.0917227	114977.7277	290
+261.1592734	35653.53661	291
+163.1477344	604114.3131	292
+186.0338085	1292272.028	293
+408.3619586	324680.3344	294
+154.1586574	41388.39637	295
+549.4151013	205451.663	296
+457.1509073	109797.7946	297
+175.1477518	639584.5627	298
+204.1227077	55214.80473	299
+650.438396	110830.976	300
+179.1268461	984329.6446	301
+179.2383355	874487.3156	301
+386.352364	167882.061	302
+341.1966277	0	303
+431.3240999	0	304
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/input03_1mz-1pcgroup-mz-relative_int.tabular	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +1,9 @@
+mz	mzmin	mzmax	rt	rtmin	rtmax	into	intb	maxo	sn	sample	isotopes	adduct	pcgroup
+303.0485467	303.0479126	303.0501709	273.698	270.334	278.072	247182.3356	246032.8821	80132	351	1	[8][M]+		1
+304.0519266	304.050354	304.0531006	273.362	270.671	278.072	39377.69332	39179.45225	12431	267	1	[8][M+1]+		1
+305.0552454	305.0523376	305.0632324	274.034	271.007	278.072	6932.447143	6916.875306	2489	149	1	[8][M+2]+		1
+611.1574452	611.1509399	611.159729	273.362	270.334	278.072	52749.60957	52698.08698	21130	1529	1	[6][M]+	[M+H]+ 610.147	2
+503.0443595	503.0398865	503.0495605	274.034	270.671	278.744	2661.062625	2635.329938	919	62	1			1
+297.0306054	297.0255432	297.038147	278.072	275.38	280.426	1108.1016	1103.392	385	384	1			3
+301.0504305	301.0436401	301.0579834	277.735	274.371	281.435	486.0704762	468.779315	240	12	1		[M+H]+ 300.045 [M+H-C7H6O2]+ 422.084	3
+21.1283748	21.1159668	21.1455688	78.072	76.389	79.753	34.6288	31.6012	258	43	1		[X]+ 94.055	4
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out_test01.html	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +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 MassBank (by spectra) 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 MASSBANK queries - Search params : Molecular specie = Positive / delta (unit) = 0.3 / Score threshold = 0.5 and max hit = 20 per pcgroup</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;"><!-- Pcgroup --><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;"><!-- MS type --><col style="width:20px;"><!-- ion/prec. type--><col style="width:80px;"><!-- Instrument type--><col style="width:60px;"><!-- score--><col style="width:60px;"><!-- INCHI--><thead><th>ID from input</th><th>PCGroup</th><th>Mass (m/z)</th><th>Metabolite name</th><th>Compound ID</th><th>Formula</th><th>Compound MW (Da)</th><th>MS type</th><th>ion/prec. type</th><th>Instr. type</th><th>Score</th><th>InChI Identifier</th></thead><tbody class="select" id="page-id-1"><tr class="white"><td class="ca" >mz_00001</td><td id="1" class="ca" >1</td><td class="ca">303.0485467</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=TY000246" target="_blank" class="btn">TY000246</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS</td><td class="ca">[M+H]+</td><td class="ca">LC-ESI-ITTOF</td><td class="ca">0.722183932245</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Rutin </td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PB006201" target="_blank" class="btn">PB006201</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.718240688151</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00588" target="_blank" class="btn">FIO00588</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.676089256465</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Hyperoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00150" target="_blank" class="btn">FIO00150</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.631453810993</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Isoquercitrin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=TY000218" target="_blank" class="btn">TY000218</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca">[M+H]+</td><td class="ca">LC-ESI-ITTOF</td><td class="ca">0.630268036021</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18+,21-/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Isoquercitrin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00160" target="_blank" class="btn">FIO00160</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.629320319716</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00589" target="_blank" class="btn">FIO00589</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.628953392993</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Quercetin-3-beta-O-galactoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020075" target="_blank" class="btn">PR020075</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.618103117363</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Quercetin-3-O-beta-glucopyranoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020078" target="_blank" class="btn">PR020078</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.609833904994</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Quercetin-3-O-rutinoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020080" target="_blank" class="btn">PR020080</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.593021369395</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Hesperidin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00483" target="_blank" class="btn">FIO00483</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.591111986992</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Hesperetin-7-O-neohesperidoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020045" target="_blank" class="btn">PR020045</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.585927069664</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Hirsutrin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=TY000168" target="_blank" class="btn">TY000168</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca">[M+H]+</td><td class="ca">LC-ESI-ITTOF</td><td class="ca">0.571213973695</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Hesperidin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00484" target="_blank" class="btn">FIO00484</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.526179514801</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Hesperetin-7-O-rutinoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020046" target="_blank" class="btn">PR020046</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.503808010925</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1</td></tr><tr class="green"><td class="ca" >mz_00002</td><td id="2" class="ca" >1</td><td class="ca">304.0519266</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=TY000246" target="_blank" class="btn">TY000246</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS</td><td class="ca">[M+H]+</td><td class="ca">LC-ESI-ITTOF</td><td class="ca">0.722183932245</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Rutin </td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PB006201" target="_blank" class="btn">PB006201</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.718240688151</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00588" target="_blank" class="btn">FIO00588</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.676089256465</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Hyperoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00150" target="_blank" class="btn">FIO00150</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.631453810993</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Isoquercitrin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=TY000218" target="_blank" class="btn">TY000218</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca">[M+H]+</td><td class="ca">LC-ESI-ITTOF</td><td class="ca">0.630268036021</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18+,21-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Isoquercitrin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00160" target="_blank" class="btn">FIO00160</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.629320319716</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00589" target="_blank" class="btn">FIO00589</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.628953392993</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Quercetin-3-beta-O-galactoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020075" target="_blank" class="btn">PR020075</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.618103117363</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Quercetin-3-O-beta-glucopyranoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020078" target="_blank" class="btn">PR020078</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.609833904994</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Quercetin-3-O-rutinoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020080" target="_blank" class="btn">PR020080</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.593021369395</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Hesperidin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00483" target="_blank" class="btn">FIO00483</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.591111986992</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Hesperetin-7-O-neohesperidoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020045" target="_blank" class="btn">PR020045</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.585927069664</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Hirsutrin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=TY000168" target="_blank" class="btn">TY000168</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca">[M+H]+</td><td class="ca">LC-ESI-ITTOF</td><td class="ca">0.571213973695</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Hesperidin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00484" target="_blank" class="btn">FIO00484</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.526179514801</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Hesperetin-7-O-rutinoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020046" target="_blank" class="btn">PR020046</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.503808010925</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1</td></tr><tr class="white"><td class="ca" >mz_00003</td><td id="3" class="ca" >1</td><td class="ca">305.0552454</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=TY000246" target="_blank" class="btn">TY000246</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS</td><td class="ca">[M+H]+</td><td class="ca">LC-ESI-ITTOF</td><td class="ca">0.722183932245</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Rutin </td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PB006201" target="_blank" class="btn">PB006201</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.718240688151</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00588" target="_blank" class="btn">FIO00588</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.676089256465</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Hyperoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00150" target="_blank" class="btn">FIO00150</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.631453810993</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Isoquercitrin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=TY000218" target="_blank" class="btn">TY000218</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca">[M+H]+</td><td class="ca">LC-ESI-ITTOF</td><td class="ca">0.630268036021</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18+,21-/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Isoquercitrin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00160" target="_blank" class="btn">FIO00160</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.629320319716</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00589" target="_blank" class="btn">FIO00589</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.628953392993</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Quercetin-3-beta-O-galactoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020075" target="_blank" class="btn">PR020075</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.618103117363</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Quercetin-3-O-beta-glucopyranoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020078" target="_blank" class="btn">PR020078</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.609833904994</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Quercetin-3-O-rutinoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020080" target="_blank" class="btn">PR020080</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.593021369395</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Hesperidin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00483" target="_blank" class="btn">FIO00483</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.591111986992</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Hesperetin-7-O-neohesperidoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020045" target="_blank" class="btn">PR020045</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.585927069664</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Hirsutrin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=TY000168" target="_blank" class="btn">TY000168</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca">[M+H]+</td><td class="ca">LC-ESI-ITTOF</td><td class="ca">0.571213973695</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Hesperidin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00484" target="_blank" class="btn">FIO00484</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.526179514801</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Hesperetin-7-O-rutinoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020046" target="_blank" class="btn">PR020046</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.503808010925</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1</td></tr><tr class="green"><td class="ca" >mz_00004</td><td id="4" class="ca" >1</td><td class="ca">325.0531081</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr></tbody><tbody class="select" id="page-id-2"><tr class="white"><td class="ca" >mz_00005</td><td id="5" class="ca" >1</td><td class="ca">325.5558227</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00006</td><td id="6" class="ca" >1</td><td class="ca">326.0658445</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="white"><td class="ca" >mz_00007</td><td id="7" class="ca" >1</td><td class="ca">334.0589389</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00008</td><td id="8" class="ca" >1</td><td class="ca">334.5601886</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr></tbody><tbody class="select" id="page-id-3"><tr class="white"><td class="ca" >mz_00009</td><td id="9" class="ca" >1</td><td class="ca">335.0608018</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00010</td><td id="10" class="ca" >1</td><td class="ca">465.101281</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=TY000246" target="_blank" class="btn">TY000246</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS</td><td class="ca">[M+H]+</td><td class="ca">LC-ESI-ITTOF</td><td class="ca">0.722183932245</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Rutin </td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PB006201" target="_blank" class="btn">PB006201</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.718240688151</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00588" target="_blank" class="btn">FIO00588</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.676089256465</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Hyperoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00150" target="_blank" class="btn">FIO00150</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.631453810993</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Isoquercitrin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=TY000218" target="_blank" class="btn">TY000218</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca">[M+H]+</td><td class="ca">LC-ESI-ITTOF</td><td class="ca">0.630268036021</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18+,21-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Isoquercitrin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00160" target="_blank" class="btn">FIO00160</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.629320319716</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00589" target="_blank" class="btn">FIO00589</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.628953392993</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Quercetin-3-beta-O-galactoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020075" target="_blank" class="btn">PR020075</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.618103117363</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Quercetin-3-O-beta-glucopyranoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020078" target="_blank" class="btn">PR020078</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.609833904994</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Quercetin-3-O-rutinoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020080" target="_blank" class="btn">PR020080</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.593021369395</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Hesperidin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00483" target="_blank" class="btn">FIO00483</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.591111986992</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Hesperetin-7-O-neohesperidoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020045" target="_blank" class="btn">PR020045</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.585927069664</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Hirsutrin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=TY000168" target="_blank" class="btn">TY000168</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca">[M+H]+</td><td class="ca">LC-ESI-ITTOF</td><td class="ca">0.571213973695</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Hesperidin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00484" target="_blank" class="btn">FIO00484</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.526179514801</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Hesperetin-7-O-rutinoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020046" target="_blank" class="btn">PR020046</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.503808010925</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1</td></tr><tr class="white"><td class="ca" >mz_00011</td><td id="11" class="ca" >1</td><td class="ca">466.1044404</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=TY000246" target="_blank" class="btn">TY000246</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS</td><td class="ca">[M+H]+</td><td class="ca">LC-ESI-ITTOF</td><td class="ca">0.722183932245</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Rutin </td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PB006201" target="_blank" class="btn">PB006201</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.718240688151</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00588" target="_blank" class="btn">FIO00588</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.676089256465</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Hyperoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00150" target="_blank" class="btn">FIO00150</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.631453810993</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Isoquercitrin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=TY000218" target="_blank" class="btn">TY000218</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca">[M+H]+</td><td class="ca">LC-ESI-ITTOF</td><td class="ca">0.630268036021</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18+,21-/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Isoquercitrin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00160" target="_blank" class="btn">FIO00160</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.629320319716</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00589" target="_blank" class="btn">FIO00589</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.628953392993</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Quercetin-3-beta-O-galactoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020075" target="_blank" class="btn">PR020075</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.618103117363</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Quercetin-3-O-beta-glucopyranoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020078" target="_blank" class="btn">PR020078</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.609833904994</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Quercetin-3-O-rutinoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020080" target="_blank" class="btn">PR020080</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.593021369395</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Hesperidin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00483" target="_blank" class="btn">FIO00483</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.591111986992</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Hesperetin-7-O-neohesperidoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020045" target="_blank" class="btn">PR020045</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.585927069664</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Hirsutrin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=TY000168" target="_blank" class="btn">TY000168</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca">[M+H]+</td><td class="ca">LC-ESI-ITTOF</td><td class="ca">0.571213973695</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Hesperidin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00484" target="_blank" class="btn">FIO00484</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.526179514801</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Hesperetin-7-O-rutinoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020046" target="_blank" class="btn">PR020046</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.503808010925</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1</td></tr><tr class="green"><td class="ca" >mz_00012</td><td id="12" class="ca" >1</td><td class="ca">467.1065989</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Rutin </td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PB006201" target="_blank" class="btn">PB006201</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.718240688151</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00588" target="_blank" class="btn">FIO00588</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.676089256465</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Hyperoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00150" target="_blank" class="btn">FIO00150</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.631453810993</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Isoquercitrin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=TY000218" target="_blank" class="btn">TY000218</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca">[M+H]+</td><td class="ca">LC-ESI-ITTOF</td><td class="ca">0.630268036021</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18+,21-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Isoquercitrin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00160" target="_blank" class="btn">FIO00160</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.629320319716</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00589" target="_blank" class="btn">FIO00589</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.628953392993</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Quercetin-3-beta-O-galactoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020075" target="_blank" class="btn">PR020075</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.618103117363</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Quercetin-3-O-beta-glucopyranoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020078" target="_blank" class="btn">PR020078</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.609833904994</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Hesperidin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00483" target="_blank" class="btn">FIO00483</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.591111986992</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Hirsutrin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=TY000168" target="_blank" class="btn">TY000168</a></td><td class="ca">C21H20O12</td><td class="ca">464.09548</td><td class="ca">MS</td><td class="ca">[M+H]+</td><td class="ca">LC-ESI-ITTOF</td><td class="ca">0.571213973695</td><td class="ca">InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Hesperidin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00484" target="_blank" class="btn">FIO00484</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.526179514801</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1</td></tr></tbody><tbody class="select" id="page-id-4"><tr class="white"><td class="ca" >mz_00013</td><td id="13" class="ca" >1</td><td class="ca">503.0443595</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00014</td><td id="14" class="ca" >1</td><td class="ca">519.0203434</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="white"><td class="ca" >mz_00015</td><td id="15" class="ca" >1</td><td class="ca">520.0216826</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00016</td><td id="16" class="ca" >1</td><td class="ca">611.1574452</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=TY000246" target="_blank" class="btn">TY000246</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS</td><td class="ca">[M+H]+</td><td class="ca">LC-ESI-ITTOF</td><td class="ca">0.722183932245</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Rutin </td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PB006201" target="_blank" class="btn">PB006201</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.718240688151</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00588" target="_blank" class="btn">FIO00588</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.676089256465</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00589" target="_blank" class="btn">FIO00589</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.628953392993</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Quercetin-3-O-rutinoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020080" target="_blank" class="btn">PR020080</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.593021369395</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Hesperidin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00483" target="_blank" class="btn">FIO00483</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.591111986992</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Hesperetin-7-O-neohesperidoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020045" target="_blank" class="btn">PR020045</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.585927069664</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Hesperetin-7-O-rutinoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020046" target="_blank" class="btn">PR020046</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.503808010925</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1</td></tr></tbody><tbody class="select" id="page-id-5"><tr class="white"><td class="ca" >mz_00017</td><td id="17" class="ca" >1</td><td class="ca">612.1618463</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=TY000246" target="_blank" class="btn">TY000246</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS</td><td class="ca">[M+H]+</td><td class="ca">LC-ESI-ITTOF</td><td class="ca">0.722183932245</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Rutin </td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PB006201" target="_blank" class="btn">PB006201</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.718240688151</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00588" target="_blank" class="btn">FIO00588</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.676089256465</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Quercetin-3-O-rutinoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020080" target="_blank" class="btn">PR020080</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.593021369395</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Hesperidin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00483" target="_blank" class="btn">FIO00483</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.591111986992</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Hesperetin-7-O-neohesperidoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020045" target="_blank" class="btn">PR020045</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.585927069664</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Hesperetin-7-O-rutinoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020046" target="_blank" class="btn">PR020046</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.503808010925</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1</td></tr><tr class="green"><td class="ca" >mz_00018</td><td id="18" class="ca" >1</td><td class="ca">613.1621027</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=TY000246" target="_blank" class="btn">TY000246</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS</td><td class="ca">[M+H]+</td><td class="ca">LC-ESI-ITTOF</td><td class="ca">0.722183932245</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Rutin </td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PB006201" target="_blank" class="btn">PB006201</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.718240688151</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00588" target="_blank" class="btn">FIO00588</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.676089256465</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Quercetin-3-O-rutinoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020080" target="_blank" class="btn">PR020080</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.593021369395</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Hesperidin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=FIO00483" target="_blank" class="btn">FIO00483</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.591111986992</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Hesperetin-7-O-neohesperidoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020045" target="_blank" class="btn">PR020045</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.585927069664</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">Hesperetin-7-O-rutinoside</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR020046" target="_blank" class="btn">PR020046</a></td><td class="ca">C28H34O15</td><td class="ca">610.18977</td><td class="ca">MS</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.503808010925</td><td class="ca">InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1</td></tr><tr class="white"><td class="ca" >mz_00019</td><td id="19" class="ca" >1</td><td class="ca">630.6266888</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00020</td><td id="20" class="ca" >1</td><td class="ca">631.1270815</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr></tbody><tbody class="select" id="page-id-6"><tr class="white"><td class="ca" >mz_00021</td><td id="21" class="ca" >1</td><td class="ca">633.1395015</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">Rutin</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=TY000246" target="_blank" class="btn">TY000246</a></td><td class="ca">C27H30O16</td><td class="ca">610.15338</td><td class="ca">MS</td><td class="ca">[M+H]+</td><td class="ca">LC-ESI-ITTOF</td><td class="ca">0.722183932245</td><td class="ca">InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1</td></tr><tr class="green"><td class="ca" >mz_00022</td><td id="22" class="ca" >1</td><td class="ca">634.1424296</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="white"><td class="ca" >mz_00023</td><td id="23" class="ca" >1</td><td class="ca">635.1427623</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00024</td><td id="24" class="ca" >1</td><td class="ca">636.1507892</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr></tbody><tbody class="select" id="page-id-7"><tr class="white"><td class="ca" >mz_00025</td><td id="25" class="ca" >1</td><td class="ca">649.1057016</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00026</td><td id="26" class="ca" >1</td><td class="ca">649.6002579</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="white"><td class="ca" >mz_00027</td><td id="27" class="ca" >1</td><td class="ca">650.1081035</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00028</td><td id="28" class="ca" >1</td><td class="ca">655.1225036</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr></tbody><tbody class="select" id="page-id-8"><tr class="white"><td class="ca" >mz_00029</td><td id="29" class="ca" >1</td><td class="ca">717.0893975</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00030</td><td id="30" class="ca" >2</td><td class="ca">135.0459028</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">1-ETHYL-2,3-DIMETHYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012276" target="_blank" class="btn">JP012276</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.842444634941</td><td class="ca">InChI=1S/C10H14/c1-4-10-7-5-6-8(2)9(10)3/h5-7H,4H2,1-3H3</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">1,2-DIETHYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012273" target="_blank" class="btn">JP012273</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.834834020699</td><td class="ca">InChI=1S/C10H14/c1-3-9-7-5-6-8-10(9)4-2/h5-8H,3-4H2,1-2H3</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">1,3-DIETHYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012274" target="_blank" class="btn">JP012274</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.825082890799</td><td class="ca">InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">1-ETHYL-3,5-DIMETHYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012279" target="_blank" class="btn">JP012279</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.822346316415</td><td class="ca">InChI=1S/C10H14/c1-4-10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">1,4-DIETHYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012275" target="_blank" class="btn">JP012275</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.812855498092</td><td class="ca">InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">1-ETHYL-3,4-DIMETHYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012277" target="_blank" class="btn">JP012277</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.809347489341</td><td class="ca">InChI=1S/C10H14/c1-4-10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">2-METHYL-1-PROPYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012267" target="_blank" class="btn">JP012267</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.793494288532</td><td class="ca">InChI=1S/C10H14/c1-3-6-10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">3-METHYL-1-PROPYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012268" target="_blank" class="btn">JP012268</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.771842678731</td><td class="ca">InChI=1S/C10H14/c1-3-5-10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">4-METHYL-1-PROPYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012269" target="_blank" class="btn">JP012269</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.766089270107</td><td class="ca">InChI=1S/C10H14/c1-3-4-10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">BUTYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012263" target="_blank" class="btn">JP012263</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.721608041747</td><td class="ca">InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">5-METHYL-1,3-DIISOPROPYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012297" target="_blank" class="btn">JP012297</a></td><td class="ca">C13H20</td><td class="ca">176.15650</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.502725943227</td><td class="ca">InChI=1S/C13H20/c1-9(2)12-6-11(5)7-13(8-12)10(3)4/h6-10H,1-5H3</td></tr><tr class="white"><td class="ca" >mz_00031</td><td id="31" class="ca" >2</td><td class="ca">136.0490744</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">1-ETHYL-2,3-DIMETHYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012276" target="_blank" class="btn">JP012276</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.842444634941</td><td class="ca">InChI=1S/C10H14/c1-4-10-7-5-6-8(2)9(10)3/h5-7H,4H2,1-3H3</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">1,2-DIETHYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012273" target="_blank" class="btn">JP012273</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.834834020699</td><td class="ca">InChI=1S/C10H14/c1-3-9-7-5-6-8-10(9)4-2/h5-8H,3-4H2,1-2H3</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">1,3-DIETHYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012274" target="_blank" class="btn">JP012274</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.825082890799</td><td class="ca">InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">1-ETHYL-3,5-DIMETHYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012279" target="_blank" class="btn">JP012279</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.822346316415</td><td class="ca">InChI=1S/C10H14/c1-4-10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">1,4-DIETHYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012275" target="_blank" class="btn">JP012275</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.812855498092</td><td class="ca">InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">1-ETHYL-3,4-DIMETHYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012277" target="_blank" class="btn">JP012277</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.809347489341</td><td class="ca">InChI=1S/C10H14/c1-4-10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">2-METHYL-1-PROPYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012267" target="_blank" class="btn">JP012267</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.793494288532</td><td class="ca">InChI=1S/C10H14/c1-3-6-10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">3-METHYL-1-PROPYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012268" target="_blank" class="btn">JP012268</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.771842678731</td><td class="ca">InChI=1S/C10H14/c1-3-5-10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">4-METHYL-1-PROPYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012269" target="_blank" class="btn">JP012269</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.766089270107</td><td class="ca">InChI=1S/C10H14/c1-3-4-10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">BUTYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012263" target="_blank" class="btn">JP012263</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.721608041747</td><td class="ca">InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">5-METHYL-1,3-DIISOPROPYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012297" target="_blank" class="btn">JP012297</a></td><td class="ca">C13H20</td><td class="ca">176.15650</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.502725943227</td><td class="ca">InChI=1S/C13H20/c1-9(2)12-6-11(5)7-13(8-12)10(3)4/h6-10H,1-5H3</td></tr><tr class="green"><td class="ca" >mz_00032</td><td id="32" class="ca" >2</td><td class="ca">153.0565924</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr></tbody><tbody class="select" id="page-id-9"><tr class="white"><td class="ca" >mz_00033</td><td id="33" class="ca" >2</td><td class="ca">175.0362187</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">1-ETHYL-2,3-DIMETHYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012276" target="_blank" class="btn">JP012276</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.842444634941</td><td class="ca">InChI=1S/C10H14/c1-4-10-7-5-6-8(2)9(10)3/h5-7H,4H2,1-3H3</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">1,2-DIETHYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012273" target="_blank" class="btn">JP012273</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.834834020699</td><td class="ca">InChI=1S/C10H14/c1-3-9-7-5-6-8-10(9)4-2/h5-8H,3-4H2,1-2H3</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">1,3-DIETHYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012274" target="_blank" class="btn">JP012274</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.825082890799</td><td class="ca">InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">1-ETHYL-3,5-DIMETHYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012279" target="_blank" class="btn">JP012279</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.822346316415</td><td class="ca">InChI=1S/C10H14/c1-4-10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">1,4-DIETHYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012275" target="_blank" class="btn">JP012275</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.812855498092</td><td class="ca">InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">1-ETHYL-3,4-DIMETHYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012277" target="_blank" class="btn">JP012277</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.809347489341</td><td class="ca">InChI=1S/C10H14/c1-4-10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">2-METHYL-1-PROPYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012267" target="_blank" class="btn">JP012267</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.793494288532</td><td class="ca">InChI=1S/C10H14/c1-3-6-10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">3-METHYL-1-PROPYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012268" target="_blank" class="btn">JP012268</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.771842678731</td><td class="ca">InChI=1S/C10H14/c1-3-5-10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">4-METHYL-1-PROPYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012269" target="_blank" class="btn">JP012269</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.766089270107</td><td class="ca">InChI=1S/C10H14/c1-3-4-10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">BUTYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012263" target="_blank" class="btn">JP012263</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.721608041747</td><td class="ca">InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3</td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">5-METHYL-1,3-DIISOPROPYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012297" target="_blank" class="btn">JP012297</a></td><td class="ca">C13H20</td><td class="ca">176.15650</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.502725943227</td><td class="ca">InChI=1S/C13H20/c1-9(2)12-6-11(5)7-13(8-12)10(3)4/h6-10H,1-5H3</td></tr><tr class="green"><td class="ca" >mz_00034</td><td id="34" class="ca" >2</td><td class="ca">176.0376081</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">1,2-DIETHYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012273" target="_blank" class="btn">JP012273</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.834834020699</td><td class="ca">InChI=1S/C10H14/c1-3-9-7-5-6-8-10(9)4-2/h5-8H,3-4H2,1-2H3</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">3-METHYL-1-PROPYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012268" target="_blank" class="btn">JP012268</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.771842678731</td><td class="ca">InChI=1S/C10H14/c1-3-5-10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">BUTYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012263" target="_blank" class="btn">JP012263</a></td><td class="ca">C10H14</td><td class="ca">134.10955</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.721608041747</td><td class="ca">InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3</td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">5-METHYL-1,3-DIISOPROPYLBENZENE</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=JP012297" target="_blank" class="btn">JP012297</a></td><td class="ca">C13H20</td><td class="ca">176.15650</td><td class="ca">MS</td><td class="ca">MS</td><td class="ca">CI-B</td><td class="ca">0.502725943227</td><td class="ca">InChI=1S/C13H20/c1-9(2)12-6-11(5)7-13(8-12)10(3)4/h6-10H,1-5H3</td></tr><tr class="white"><td class="ca" >mz_00035</td><td id="35" class="ca" >2</td><td class="ca">197.0192355</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00036</td><td id="36" class="ca" >2</td><td class="ca">403.0711753</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr></tbody><tbody class="select" id="page-id-10"><tr class="white"><td class="ca" >mz_00037</td><td id="37" class="ca" >3</td><td class="ca">117.0358602</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00038</td><td id="38" class="ca" >3</td><td class="ca">145.0301952</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">trans-4-Hydroxy-3-methoxycinnamate</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR100005" target="_blank" class="btn">PR100005</a></td><td class="ca">C10H10O4</td><td class="ca">194.05791</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.526245917512</td><td class="ca">InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+</td></tr><tr class="white"><td class="ca" >mz_00039</td><td id="39" class="ca" >3</td><td class="ca">146.0338015</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00040</td><td id="40" class="ca" >3</td><td class="ca">149.0608613</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">trans-4-Hydroxy-3-methoxycinnamate</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR100005" target="_blank" class="btn">PR100005</a></td><td class="ca">C10H10O4</td><td class="ca">194.05791</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.526245917512</td><td class="ca">InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+</td></tr></tbody><tbody class="select" id="page-id-11"><tr class="white"><td class="ca" >mz_00041</td><td id="41" class="ca" >3</td><td class="ca">163.0397626</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00042</td><td id="42" class="ca" >3</td><td class="ca">177.0539492</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">trans-4-Hydroxy-3-methoxycinnamate</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR100005" target="_blank" class="btn">PR100005</a></td><td class="ca">C10H10O4</td><td class="ca">194.05791</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.526245917512</td><td class="ca">InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+</td></tr><tr class="white"><td class="ca" >mz_00043</td><td id="43" class="ca" >3</td><td class="ca">178.0578014</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00044</td><td id="44" class="ca" >3</td><td class="ca">195.0644538</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">trans-4-Hydroxy-3-methoxycinnamate</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=PR100005" target="_blank" class="btn">PR100005</a></td><td class="ca">C10H10O4</td><td class="ca">194.05791</td><td class="ca">MS2</td><td class="ca"> [M+H]+</td><td class="ca">LC-ESI-QTOF</td><td class="ca">0.526245917512</td><td class="ca">InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+</td></tr></tbody><tbody class="select" id="page-id-12"><tr class="white"><td class="ca" >mz_00045</td><td id="45" class="ca" >3</td><td class="ca">196.0700972</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00046</td><td id="46" class="ca" >3</td><td class="ca">217.047301</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="white"><td class="ca" >mz_00047</td><td id="47" class="ca" >3</td><td class="ca">233.0121036</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00048</td><td id="48" class="ca" >3</td><td class="ca">251.0221026</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr></tbody><tbody class="select" id="page-id-13"><tr class="white"><td class="ca" >mz_00049</td><td id="49" class="ca" >3</td><td class="ca">269.0328959</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00050</td><td id="50" class="ca" >3</td><td class="ca">279.0200882</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="white"><td class="ca" >mz_00051</td><td id="51" class="ca" >3</td><td class="ca">297.0306054</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00052</td><td id="52" class="ca" >3</td><td class="ca">301.0504305</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr></tbody><tbody class="select" id="page-id-14"><tr class="white"><td class="ca" >mz_00053</td><td id="53" class="ca" >3</td><td class="ca">308.0261572</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00054</td><td id="54" class="ca" >3</td><td class="ca">315.0378642</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="white"><td class="ca" >mz_00055</td><td id="55" class="ca" >3</td><td class="ca">371.2623675</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00056</td><td id="56" class="ca" >3</td><td class="ca">422.0847921</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr></tbody><tbody class="select" id="page-id-15"><tr class="white"><td class="ca" >mz_00057</td><td id="57" class="ca" >3</td><td class="ca">425.0339018</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00058</td><td id="58" class="ca" >3</td><td class="ca">427.0703433</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="white"><td class="ca" >mz_00059</td><td id="59" class="ca" >3</td><td class="ca">428.071429</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00060</td><td id="60" class="ca" >3</td><td class="ca">443.0411698</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr></tbody><tbody class="select" id="page-id-16"><tr class="white"><td class="ca" >mz_00061</td><td id="61" class="ca" >3</td><td class="ca">445.074958</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00062</td><td id="62" class="ca" >3</td><td class="ca">446.0817674</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="white"><td class="ca" >mz_00063</td><td id="63" class="ca" >3</td><td class="ca">449.2321066</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00064</td><td id="64" class="ca" >3</td><td class="ca">463.0878154</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr></tbody><tbody class="select" id="page-id-17"><tr class="white"><td class="ca" >mz_00065</td><td id="65" class="ca" >3</td><td class="ca">472.296343</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00066</td><td id="66" class="ca" >3</td><td class="ca">480.3076532</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="white"><td class="ca" >mz_00067</td><td id="67" class="ca" >3</td><td class="ca">607.1399722</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr><tr class="green"><td class="ca" >mz_00068</td><td id="68" class="ca" >3</td><td class="ca">621.1283748</td><td class="ca" colspan="9"></td></tr><tr class="green"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></tr></tbody><tbody class="select" id="page-id-18"><tr class="white"><td class="ca" >mz_00069</td><td id="69" class="ca" >4</td><td class="ca">21.1283748</td><td class="ca" colspan="9"></td></tr><tr class="white"><td class="ca" colspan="3"></td><td class="ca">UNKNOWN</td><td class="ca"><a href="http://www.massbank.jp/jsp/FwdRecord.jsp?id=" 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></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: 18,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
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out_test01.json	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +1,1 @@
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","ms_type":"MS2","id":"PB006201","instrument_type":"LC-ESI-QTOF","peaks":null,"inchi":"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1","score":"0.718240688151","exact_mz":"610.15338"},"TY000218":{"ms_type":"MS","id":"TY000218","name":"Isoquercitrin","formula":"C21H20O12","precursor_type":"[M+H]+","score":"0.630268036021","inchi":"InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18+,21-/m0/s1","exact_mz":"464.09548","peaks":null,"instrument_type":"LC-ESI-ITTOF"},"FIO00589":{"instrument_type":"LC-ESI-QTOF","exact_mz":"610.15338","inchi":"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1","score":"0.628953392993","peaks":null,"formula":"C27H30O16","precursor_type":" 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[M+H]+","id":"FIO00150","ms_type":"MS2","name":"Hyperoside","instrument_type":"LC-ESI-QTOF","exact_mz":"464.09548","score":"0.631453810993","inchi":"InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1","peaks":null},"TY000246":{"instrument_type":"LC-ESI-ITTOF","score":"0.722183932245","inchi":"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1","exact_mz":"610.15338","peaks":null,"formula":"C27H30O16","precursor_type":"[M+H]+","id":"TY000246","ms_type":"MS","name":"Rutin"},"PR020078":{"formula":"C21H20O12","precursor_type":" 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[M+H]+"},"PR020045":{"formula":"C28H34O15","precursor_type":" [M+H]+","ms_type":"MS","id":"PR020045","name":"Hesperetin-7-O-neohesperidoside","instrument_type":"LC-ESI-QTOF","exact_mz":"610.18977","inchi":"InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1","score":"0.585927069664","peaks":null},"PR020046":{"name":"Hesperetin-7-O-rutinoside","ms_type":"MS","id":"PR020046","precursor_type":" [M+H]+","formula":"C28H34O15","peaks":null,"inchi":"InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1","score":"0.503808010925","exact_mz":"610.18977","instrument_type":"LC-ESI-QTOF"},"PB006201":{"id":"PB006201","ms_type":"MS2","name":"Rutin ","formula":"C27H30O16","precursor_type":" [M+H]+","inchi":"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1","score":"0.718240688151","exact_mz":"610.15338","peaks":null,"instrument_type":"LC-ESI-QTOF"},"PR020080":{"peaks":null,"exact_mz":"610.15338","inchi":"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1","score":"0.593021369395","instrument_type":"LC-ESI-QTOF","name":"Quercetin-3-O-rutinoside","ms_type":"MS","id":"PR020080","precursor_type":" [M+H]+","formula":"C27H30O16"},"FIO00588":{"precursor_type":" [M+H]+","formula":"C27H30O16","name":"Rutin","id":"FIO00588","ms_type":"MS2","instrument_type":"LC-ESI-QTOF","peaks":null,"exact_mz":"610.15338","inchi":"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1","score":"0.676089256465"}}}},"PARAM":{}}
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out_test01.tabular	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +1,70 @@
+mz	mzmin	mzmax	rt	rtmin	rtmax	into	intb	maxo	sn	sample	isotopes	adduct	pcgroup	massbank(score::name::mz::formula::adduct::id)
+303.0485467	303.0479126	303.0501709	273.698	270.334	278.072	247182.3356	246032.8821	80132	351	1	[8][M]+		1	0.722183932245::[Rutin]::610.15338::C27H30O16::[[M+H]+]::TY000246 | 0.718240688151::[Rutin ]::610.15338::C27H30O16::[ [M+H]+]::PB006201 | 0.676089256465::[Rutin]::610.15338::C27H30O16::[ [M+H]+]::FIO00588 | 0.631453810993::[Hyperoside]::464.09548::C21H20O12::[ [M+H]+]::FIO00150 | 0.630268036021::[Isoquercitrin]::464.09548::C21H20O12::[[M+H]+]::TY000218 | 0.629320319716::[Isoquercitrin]::464.09548::C21H20O12::[ [M+H]+]::FIO00160 | 0.628953392993::[Rutin]::610.15338::C27H30O16::[ [M+H]+]::FIO00589 | 0.618103117363::[Quercetin-3-beta-O-galactoside]::464.09548::C21H20O12::[ [M+H]+]::PR020075 | 0.609833904994::[Quercetin-3-O-beta-glucopyranoside]::464.09548::C21H20O12::[ [M+H]+]::PR020078 | 0.593021369395::[Quercetin-3-O-rutinoside]::610.15338::C27H30O16::[ [M+H]+]::PR020080 | 0.591111986992::[Hesperidin]::610.18977::C28H34O15::[ [M+H]+]::FIO00483 | 0.585927069664::[Hesperetin-7-O-neohesperidoside]::610.18977::C28H34O15::[ [M+H]+]::PR020045 | 0.571213973695::[Hirsutrin]::464.09548::C21H20O12::[[M+H]+]::TY000168 | 0.526179514801::[Hesperidin]::610.18977::C28H34O15::[ [M+H]+]::FIO00484 | 0.503808010925::[Hesperetin-7-O-rutinoside]::610.18977::C28H34O15::[ [M+H]+]::PR020046
+304.0519266	304.050354	304.0531006	273.362	270.671	278.072	39377.69332	39179.45225	12431	267	1	[8][M+1]+		1	0.722183932245::[Rutin]::610.15338::C27H30O16::[[M+H]+]::TY000246 | 0.718240688151::[Rutin ]::610.15338::C27H30O16::[ [M+H]+]::PB006201 | 0.676089256465::[Rutin]::610.15338::C27H30O16::[ [M+H]+]::FIO00588 | 0.631453810993::[Hyperoside]::464.09548::C21H20O12::[ [M+H]+]::FIO00150 | 0.630268036021::[Isoquercitrin]::464.09548::C21H20O12::[[M+H]+]::TY000218 | 0.629320319716::[Isoquercitrin]::464.09548::C21H20O12::[ [M+H]+]::FIO00160 | 0.628953392993::[Rutin]::610.15338::C27H30O16::[ [M+H]+]::FIO00589 | 0.618103117363::[Quercetin-3-beta-O-galactoside]::464.09548::C21H20O12::[ [M+H]+]::PR020075 | 0.609833904994::[Quercetin-3-O-beta-glucopyranoside]::464.09548::C21H20O12::[ [M+H]+]::PR020078 | 0.593021369395::[Quercetin-3-O-rutinoside]::610.15338::C27H30O16::[ [M+H]+]::PR020080 | 0.591111986992::[Hesperidin]::610.18977::C28H34O15::[ [M+H]+]::FIO00483 | 0.585927069664::[Hesperetin-7-O-neohesperidoside]::610.18977::C28H34O15::[ [M+H]+]::PR020045 | 0.571213973695::[Hirsutrin]::464.09548::C21H20O12::[[M+H]+]::TY000168 | 0.526179514801::[Hesperidin]::610.18977::C28H34O15::[ [M+H]+]::FIO00484 | 0.503808010925::[Hesperetin-7-O-rutinoside]::610.18977::C28H34O15::[ [M+H]+]::PR020046
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+153.0565924	153.0544586	153.0579376	280.426	276.725	282.78	4206.543056	4165.861024	1470	39	1		[M+H]+ 152.048	2	NONE
+175.0362187	175.0328674	175.0382385	280.426	278.072	283.789	7465.729412	7459.72416	2930	310	1	[13][M]+	[M+Na]+ 152.048	2	0.842444634941::[1-ETHYL-2,3-DIMETHYLBENZENE]::134.10955::C10H14::[MS]::JP012276 | 0.834834020699::[1,2-DIETHYLBENZENE]::134.10955::C10H14::[MS]::JP012273 | 0.825082890799::[1,3-DIETHYLBENZENE]::134.10955::C10H14::[MS]::JP012274 | 0.822346316415::[1-ETHYL-3,5-DIMETHYLBENZENE]::134.10955::C10H14::[MS]::JP012279 | 0.812855498092::[1,4-DIETHYLBENZENE]::134.10955::C10H14::[MS]::JP012275 | 0.809347489341::[1-ETHYL-3,4-DIMETHYLBENZENE]::134.10955::C10H14::[MS]::JP012277 | 0.793494288532::[2-METHYL-1-PROPYLBENZENE]::134.10955::C10H14::[MS]::JP012267 | 0.771842678731::[3-METHYL-1-PROPYLBENZENE]::134.10955::C10H14::[MS]::JP012268 | 0.766089270107::[4-METHYL-1-PROPYLBENZENE]::134.10955::C10H14::[MS]::JP012269 | 0.721608041747::[BUTYLBENZENE]::134.10955::C10H14::[MS]::JP012263 | 0.502725943227::[5-METHYL-1,3-DIISOPROPYLBENZENE]::176.15650::C13H20::[MS]::JP012297
+176.0376081	176.0342712	176.0409698	280.089	275.716	281.098	410.713875	408.695625	320	108	1	[13][M+1]+		2	0.834834020699::[1,2-DIETHYLBENZENE]::134.10955::C10H14::[MS]::JP012273 | 0.771842678731::[3-METHYL-1-PROPYLBENZENE]::134.10955::C10H14::[MS]::JP012268 | 0.721608041747::[BUTYLBENZENE]::134.10955::C10H14::[MS]::JP012263 | 0.502725943227::[5-METHYL-1,3-DIISOPROPYLBENZENE]::176.15650::C13H20::[MS]::JP012297
+197.0192355	197.0154266	197.0233002	280.762	277.735	284.126	963.0227895	952.3813158	394	30	1		[M+2Na-H]+ 152.048	2	NONE
+403.0711753	403.0660706	403.0734253	279.753	278.408	282.78	399.5335385	396.1704615	260	26	1			2	NONE
+117.0358602	117.033165	117.0389862	278.072	275.38	281.098	994.5956471	970.9683282	507	24	1			3	NONE
+145.0301952	145.0294189	145.0324097	278.072	274.707	282.107	20533.65455	20181.26777	7200	53	1	[12][M]+		3	0.526245917512::[trans-4-Hydroxy-3-methoxycinnamate]::194.05791::C10H10O4::[ [M+H]+]::PR100005
+146.0338015	146.0315704	146.0370331	278.072	276.052	281.098	2337.98	2333.2704	849	848	1	[12][M+1]+		3	NONE
+149.0608613	149.0575104	149.0633545	278.072	275.043	281.098	3561.349167	3549.48464	1285	90	1		[M+H-C2H2O2]+ 194.055 [M+H-NO2]+ 194.055	3	0.526245917512::[trans-4-Hydroxy-3-methoxycinnamate]::194.05791::C10H10O4::[ [M+H]+]::PR100005
+163.0397626	163.0365295	163.042099	277.735	276.052	279.417	718.091	709.4482632	368	25	1		[M+H-CH4O]+ 194.055	3	NONE
+177.0539492	177.0531006	177.05513	278.072	274.034	282.444	31098.8344	30490.44511	11319	57	1	[11][M]+	[M+H-H2O]+ 194.055	3	0.526245917512::[trans-4-Hydroxy-3-methoxycinnamate]::194.05791::C10H10O4::[ [M+H]+]::PR100005
+178.0578014	178.0528107	178.0614929	278.072	275.043	282.78	3510.916043	3464.439494	1316	54	1	[11][M+1]+		3	NONE
+195.0644538	195.0613861	195.0670013	278.072	275.716	280.762	1925.5536	1901.981571	858	35	1		[M+H]+ 194.055	3	0.526245917512::[trans-4-Hydroxy-3-methoxycinnamate]::194.05791::C10H10O4::[ [M+H]+]::PR100005
+196.0700972	196.0676727	196.0720062	278.072	277.061	281.435	279.2630769	271.3225846	204	13	1		[M+K]+ 157.103	3	NONE
+217.047301	217.044632	217.0532379	277.735	275.38	279.417	1703.950417	1700.249833	886	885	1		[M+Na]+ 194.055	3	NONE
+233.0121036	233.0091858	233.0163269	278.072	274.707	282.107	3540.9	3531.509848	1481	132	1		[M+K]+ 194.055	3	NONE
+251.0221026	251.0169678	251.0265961	278.072	273.698	281.435	3523.02613	3499.142348	1254	70	1		[M+Na+K]2+ 440.098	3	NONE
+269.0328959	269.0281982	269.0385742	278.072	276.052	281.771	2372.712176	2351.730706	1008	67	1		[M+H-CH4O]+ 300.045	3	NONE
+279.0200882	279.0171509	279.0247803	278.408	275.043	280.762	740.7787059	734.4572941	454	41	1		[M+K+HCOOH]+ 194.055	3	NONE
+297.0306054	297.0255432	297.038147	278.072	275.38	280.426	1108.1016	1103.392	385	384	1			3	NONE
+301.0504305	301.0436401	301.0579834	277.735	274.371	281.435	486.0704762	468.779315	240	12	1		[M+H]+ 300.045 [M+H-C7H6O2]+ 422.084	3	NONE
+308.0261572	308.0209351	308.034668	278.072	275.716	282.444	751.5176	741.6344	323	27	1			3	NONE
+315.0378642	315.0346375	315.0412598	277.735	276.389	279.753	570.8708	568.516	324	323	1		[M+H-H14O7]+ 440.098	3	NONE
+371.2623675	371.2585754	371.2679749	277.399	275.38	279.417	1014.632667	1010.932083	456	455	1		[M+H-C3H4]+ 410.275	3	NONE
+422.0847921	422.0766602	422.0930786	277.399	275.716	279.081	817.022	813.9935	617	129	1			3	NONE
+425.0339018	425.0305176	425.0410461	277.735	276.052	279.417	398.7525	388.7106316	267	13	1			3	NONE
+427.0703433	427.0647888	427.0771484	278.072	274.707	282.107	1897.090909	1889.026807	1024	98	1	[7][M]+	[2M+K]+ 194.055	3	NONE
+428.071429	428.0612793	428.0791016	278.072	273.362	280.762	553.6545455	544.381348	310	27	1	[7][M+1]+		3	NONE
+443.0411698	443.0319519	443.0491333	278.072	273.362	280.089	842.8931	834.6301017	384	31	1			3	NONE
+445.074958	445.0639954	445.0813599	277.735	274.707	281.098	1661.996368	1649.526711	758	53	1	[5][M]+	[M+Na]+ 422.084	3	NONE
+446.0817674	446.0753784	446.0857849	277.735	276.725	280.426	352.6043636	348.2589676	238	23	1	[5][M+1]+		3	NONE
+449.2321066	449.2252808	449.2385864	277.735	275.716	282.107	1741.715684	1720.915388	631	37	1		[M+K]+ 410.275	3	NONE
+463.0878154	463.078186	463.0952759	278.072	274.707	283.116	819.0366	814.7170295	408	71	1		[M+Na]+ 440.098	3	NONE
+472.296343	472.2885132	472.3045959	277.399	275.716	280.089	369.0139231	363.6954096	249	23	1		[3M+H]+ 157.103	3	NONE
+480.3076532	480.2977295	480.315033	277.399	276.052	280.762	412.125	404.4284586	208	19	1			3	NONE
+607.1399722	607.1333618	607.1530151	278.072	274.034	282.107	284.236875	281.321625	211	34	1			3	NONE
+621.1283748	621.1159668	621.1455688	278.072	276.389	279.753	434.6288	431.6012	258	43	1		[3M+K]+ 194.055	3	NONE
+21.1283748	21.1159668	21.1455688	78.072	76.389	79.753	34.6288	31.6012	258	43	1		[X]+ 94.055	4	NONE
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out_test01.txt	Wed Apr 19 11:31:58 2017 -0400
@@ -0,0 +1,202 @@
+ID	PCGROUP	Query(Da)	Score	Metabolite_name	Cpd_Mw(Da)	Formula	Adduct	MASSBANK_ID	Instrument	MS_level
+mz_00001	1	303.0485467	0.722183932245	Rutin	610.15338	C27H30O16	[M+H]+	TY000246	LC-ESI-ITTOF	MS
+mz_00001	1	303.0485467	0.718240688151	Rutin 	610.15338	C27H30O16	 [M+H]+	PB006201	LC-ESI-QTOF	MS2
+mz_00001	1	303.0485467	0.676089256465	Rutin	610.15338	C27H30O16	 [M+H]+	FIO00588	LC-ESI-QTOF	MS2
+mz_00001	1	303.0485467	0.631453810993	Hyperoside	464.09548	C21H20O12	 [M+H]+	FIO00150	LC-ESI-QTOF	MS2
+mz_00001	1	303.0485467	0.630268036021	Isoquercitrin	464.09548	C21H20O12	[M+H]+	TY000218	LC-ESI-ITTOF	MS
+mz_00001	1	303.0485467	0.629320319716	Isoquercitrin	464.09548	C21H20O12	 [M+H]+	FIO00160	LC-ESI-QTOF	MS2
+mz_00001	1	303.0485467	0.628953392993	Rutin	610.15338	C27H30O16	 [M+H]+	FIO00589	LC-ESI-QTOF	MS2
+mz_00001	1	303.0485467	0.618103117363	Quercetin-3-beta-O-galactoside	464.09548	C21H20O12	 [M+H]+	PR020075	LC-ESI-QTOF	MS
+mz_00001	1	303.0485467	0.609833904994	Quercetin-3-O-beta-glucopyranoside	464.09548	C21H20O12	 [M+H]+	PR020078	LC-ESI-QTOF	MS
+mz_00001	1	303.0485467	0.593021369395	Quercetin-3-O-rutinoside	610.15338	C27H30O16	 [M+H]+	PR020080	LC-ESI-QTOF	MS
+mz_00001	1	303.0485467	0.591111986992	Hesperidin	610.18977	C28H34O15	 [M+H]+	FIO00483	LC-ESI-QTOF	MS2
+mz_00001	1	303.0485467	0.585927069664	Hesperetin-7-O-neohesperidoside	610.18977	C28H34O15	 [M+H]+	PR020045	LC-ESI-QTOF	MS
+mz_00001	1	303.0485467	0.571213973695	Hirsutrin	464.09548	C21H20O12	[M+H]+	TY000168	LC-ESI-ITTOF	MS
+mz_00001	1	303.0485467	0.526179514801	Hesperidin	610.18977	C28H34O15	 [M+H]+	FIO00484	LC-ESI-QTOF	MS2
+mz_00001	1	303.0485467	0.503808010925	Hesperetin-7-O-rutinoside	610.18977	C28H34O15	 [M+H]+	PR020046	LC-ESI-QTOF	MS
+mz_00002	1	304.0519266	0.722183932245	Rutin	610.15338	C27H30O16	[M+H]+	TY000246	LC-ESI-ITTOF	MS
+mz_00002	1	304.0519266	0.718240688151	Rutin 	610.15338	C27H30O16	 [M+H]+	PB006201	LC-ESI-QTOF	MS2
+mz_00002	1	304.0519266	0.676089256465	Rutin	610.15338	C27H30O16	 [M+H]+	FIO00588	LC-ESI-QTOF	MS2
+mz_00002	1	304.0519266	0.631453810993	Hyperoside	464.09548	C21H20O12	 [M+H]+	FIO00150	LC-ESI-QTOF	MS2
+mz_00002	1	304.0519266	0.630268036021	Isoquercitrin	464.09548	C21H20O12	[M+H]+	TY000218	LC-ESI-ITTOF	MS
+mz_00002	1	304.0519266	0.629320319716	Isoquercitrin	464.09548	C21H20O12	 [M+H]+	FIO00160	LC-ESI-QTOF	MS2
+mz_00002	1	304.0519266	0.628953392993	Rutin	610.15338	C27H30O16	 [M+H]+	FIO00589	LC-ESI-QTOF	MS2
+mz_00002	1	304.0519266	0.618103117363	Quercetin-3-beta-O-galactoside	464.09548	C21H20O12	 [M+H]+	PR020075	LC-ESI-QTOF	MS
+mz_00002	1	304.0519266	0.609833904994	Quercetin-3-O-beta-glucopyranoside	464.09548	C21H20O12	 [M+H]+	PR020078	LC-ESI-QTOF	MS
+mz_00002	1	304.0519266	0.593021369395	Quercetin-3-O-rutinoside	610.15338	C27H30O16	 [M+H]+	PR020080	LC-ESI-QTOF	MS
+mz_00002	1	304.0519266	0.591111986992	Hesperidin	610.18977	C28H34O15	 [M+H]+	FIO00483	LC-ESI-QTOF	MS2
+mz_00002	1	304.0519266	0.585927069664	Hesperetin-7-O-neohesperidoside	610.18977	C28H34O15	 [M+H]+	PR020045	LC-ESI-QTOF	MS
+mz_00002	1	304.0519266	0.571213973695	Hirsutrin	464.09548	C21H20O12	[M+H]+	TY000168	LC-ESI-ITTOF	MS
+mz_00002	1	304.0519266	0.526179514801	Hesperidin	610.18977	C28H34O15	 [M+H]+	FIO00484	LC-ESI-QTOF	MS2
+mz_00002	1	304.0519266	0.503808010925	Hesperetin-7-O-rutinoside	610.18977	C28H34O15	 [M+H]+	PR020046	LC-ESI-QTOF	MS
+mz_00003	1	305.0552454	0.722183932245	Rutin	610.15338	C27H30O16	[M+H]+	TY000246	LC-ESI-ITTOF	MS
+mz_00003	1	305.0552454	0.718240688151	Rutin 	610.15338	C27H30O16	 [M+H]+	PB006201	LC-ESI-QTOF	MS2
+mz_00003	1	305.0552454	0.676089256465	Rutin	610.15338	C27H30O16	 [M+H]+	FIO00588	LC-ESI-QTOF	MS2
+mz_00003	1	305.0552454	0.631453810993	Hyperoside	464.09548	C21H20O12	 [M+H]+	FIO00150	LC-ESI-QTOF	MS2
+mz_00003	1	305.0552454	0.630268036021	Isoquercitrin	464.09548	C21H20O12	[M+H]+	TY000218	LC-ESI-ITTOF	MS
+mz_00003	1	305.0552454	0.629320319716	Isoquercitrin	464.09548	C21H20O12	 [M+H]+	FIO00160	LC-ESI-QTOF	MS2
+mz_00003	1	305.0552454	0.628953392993	Rutin	610.15338	C27H30O16	 [M+H]+	FIO00589	LC-ESI-QTOF	MS2
+mz_00003	1	305.0552454	0.618103117363	Quercetin-3-beta-O-galactoside	464.09548	C21H20O12	 [M+H]+	PR020075	LC-ESI-QTOF	MS
+mz_00003	1	305.0552454	0.609833904994	Quercetin-3-O-beta-glucopyranoside	464.09548	C21H20O12	 [M+H]+	PR020078	LC-ESI-QTOF	MS
+mz_00003	1	305.0552454	0.593021369395	Quercetin-3-O-rutinoside	610.15338	C27H30O16	 [M+H]+	PR020080	LC-ESI-QTOF	MS
+mz_00003	1	305.0552454	0.591111986992	Hesperidin	610.18977	C28H34O15	 [M+H]+	FIO00483	LC-ESI-QTOF	MS2
+mz_00003	1	305.0552454	0.585927069664	Hesperetin-7-O-neohesperidoside	610.18977	C28H34O15	 [M+H]+	PR020045	LC-ESI-QTOF	MS
+mz_00003	1	305.0552454	0.571213973695	Hirsutrin	464.09548	C21H20O12	[M+H]+	TY000168	LC-ESI-ITTOF	MS
+mz_00003	1	305.0552454	0.526179514801	Hesperidin	610.18977	C28H34O15	 [M+H]+	FIO00484	LC-ESI-QTOF	MS2
+mz_00003	1	305.0552454	0.503808010925	Hesperetin-7-O-rutinoside	610.18977	C28H34O15	 [M+H]+	PR020046	LC-ESI-QTOF	MS
+mz_00004	1	325.0531081	0	NA	NA	NA	NA	NA	NA	NA
+mz_00005	1	325.5558227	0	NA	NA	NA	NA	NA	NA	NA
+mz_00006	1	326.0658445	0	NA	NA	NA	NA	NA	NA	NA
+mz_00007	1	334.0589389	0	NA	NA	NA	NA	NA	NA	NA
+mz_00008	1	334.5601886	0	NA	NA	NA	NA	NA	NA	NA
+mz_00009	1	335.0608018	0	NA	NA	NA	NA	NA	NA	NA
+mz_00010	1	465.101281	0.722183932245	Rutin	610.15338	C27H30O16	[M+H]+	TY000246	LC-ESI-ITTOF	MS
+mz_00010	1	465.101281	0.718240688151	Rutin 	610.15338	C27H30O16	 [M+H]+	PB006201	LC-ESI-QTOF	MS2
+mz_00010	1	465.101281	0.676089256465	Rutin	610.15338	C27H30O16	 [M+H]+	FIO00588	LC-ESI-QTOF	MS2
+mz_00010	1	465.101281	0.631453810993	Hyperoside	464.09548	C21H20O12	 [M+H]+	FIO00150	LC-ESI-QTOF	MS2
+mz_00010	1	465.101281	0.630268036021	Isoquercitrin	464.09548	C21H20O12	[M+H]+	TY000218	LC-ESI-ITTOF	MS
+mz_00010	1	465.101281	0.629320319716	Isoquercitrin	464.09548	C21H20O12	 [M+H]+	FIO00160	LC-ESI-QTOF	MS2
+mz_00010	1	465.101281	0.628953392993	Rutin	610.15338	C27H30O16	 [M+H]+	FIO00589	LC-ESI-QTOF	MS2
+mz_00010	1	465.101281	0.618103117363	Quercetin-3-beta-O-galactoside	464.09548	C21H20O12	 [M+H]+	PR020075	LC-ESI-QTOF	MS
+mz_00010	1	465.101281	0.609833904994	Quercetin-3-O-beta-glucopyranoside	464.09548	C21H20O12	 [M+H]+	PR020078	LC-ESI-QTOF	MS
+mz_00010	1	465.101281	0.593021369395	Quercetin-3-O-rutinoside	610.15338	C27H30O16	 [M+H]+	PR020080	LC-ESI-QTOF	MS
+mz_00010	1	465.101281	0.591111986992	Hesperidin	610.18977	C28H34O15	 [M+H]+	FIO00483	LC-ESI-QTOF	MS2
+mz_00010	1	465.101281	0.585927069664	Hesperetin-7-O-neohesperidoside	610.18977	C28H34O15	 [M+H]+	PR020045	LC-ESI-QTOF	MS
+mz_00010	1	465.101281	0.571213973695	Hirsutrin	464.09548	C21H20O12	[M+H]+	TY000168	LC-ESI-ITTOF	MS
+mz_00010	1	465.101281	0.526179514801	Hesperidin	610.18977	C28H34O15	 [M+H]+	FIO00484	LC-ESI-QTOF	MS2
+mz_00010	1	465.101281	0.503808010925	Hesperetin-7-O-rutinoside	610.18977	C28H34O15	 [M+H]+	PR020046	LC-ESI-QTOF	MS
+mz_00011	1	466.1044404	0.722183932245	Rutin	610.15338	C27H30O16	[M+H]+	TY000246	LC-ESI-ITTOF	MS
+mz_00011	1	466.1044404	0.718240688151	Rutin 	610.15338	C27H30O16	 [M+H]+	PB006201	LC-ESI-QTOF	MS2
+mz_00011	1	466.1044404	0.676089256465	Rutin	610.15338	C27H30O16	 [M+H]+	FIO00588	LC-ESI-QTOF	MS2
+mz_00011	1	466.1044404	0.631453810993	Hyperoside	464.09548	C21H20O12	 [M+H]+	FIO00150	LC-ESI-QTOF	MS2
+mz_00011	1	466.1044404	0.630268036021	Isoquercitrin	464.09548	C21H20O12	[M+H]+	TY000218	LC-ESI-ITTOF	MS
+mz_00011	1	466.1044404	0.629320319716	Isoquercitrin	464.09548	C21H20O12	 [M+H]+	FIO00160	LC-ESI-QTOF	MS2
+mz_00011	1	466.1044404	0.628953392993	Rutin	610.15338	C27H30O16	 [M+H]+	FIO00589	LC-ESI-QTOF	MS2
+mz_00011	1	466.1044404	0.618103117363	Quercetin-3-beta-O-galactoside	464.09548	C21H20O12	 [M+H]+	PR020075	LC-ESI-QTOF	MS
+mz_00011	1	466.1044404	0.609833904994	Quercetin-3-O-beta-glucopyranoside	464.09548	C21H20O12	 [M+H]+	PR020078	LC-ESI-QTOF	MS
+mz_00011	1	466.1044404	0.593021369395	Quercetin-3-O-rutinoside	610.15338	C27H30O16	 [M+H]+	PR020080	LC-ESI-QTOF	MS
+mz_00011	1	466.1044404	0.591111986992	Hesperidin	610.18977	C28H34O15	 [M+H]+	FIO00483	LC-ESI-QTOF	MS2
+mz_00011	1	466.1044404	0.585927069664	Hesperetin-7-O-neohesperidoside	610.18977	C28H34O15	 [M+H]+	PR020045	LC-ESI-QTOF	MS
+mz_00011	1	466.1044404	0.571213973695	Hirsutrin	464.09548	C21H20O12	[M+H]+	TY000168	LC-ESI-ITTOF	MS
+mz_00011	1	466.1044404	0.526179514801	Hesperidin	610.18977	C28H34O15	 [M+H]+	FIO00484	LC-ESI-QTOF	MS2
+mz_00011	1	466.1044404	0.503808010925	Hesperetin-7-O-rutinoside	610.18977	C28H34O15	 [M+H]+	PR020046	LC-ESI-QTOF	MS
+mz_00012	1	467.1065989	0.718240688151	Rutin 	610.15338	C27H30O16	 [M+H]+	PB006201	LC-ESI-QTOF	MS2
+mz_00012	1	467.1065989	0.676089256465	Rutin	610.15338	C27H30O16	 [M+H]+	FIO00588	LC-ESI-QTOF	MS2
+mz_00012	1	467.1065989	0.631453810993	Hyperoside	464.09548	C21H20O12	 [M+H]+	FIO00150	LC-ESI-QTOF	MS2
+mz_00012	1	467.1065989	0.630268036021	Isoquercitrin	464.09548	C21H20O12	[M+H]+	TY000218	LC-ESI-ITTOF	MS
+mz_00012	1	467.1065989	0.629320319716	Isoquercitrin	464.09548	C21H20O12	 [M+H]+	FIO00160	LC-ESI-QTOF	MS2
+mz_00012	1	467.1065989	0.628953392993	Rutin	610.15338	C27H30O16	 [M+H]+	FIO00589	LC-ESI-QTOF	MS2
+mz_00012	1	467.1065989	0.618103117363	Quercetin-3-beta-O-galactoside	464.09548	C21H20O12	 [M+H]+	PR020075	LC-ESI-QTOF	MS
+mz_00012	1	467.1065989	0.609833904994	Quercetin-3-O-beta-glucopyranoside	464.09548	C21H20O12	 [M+H]+	PR020078	LC-ESI-QTOF	MS
+mz_00012	1	467.1065989	0.591111986992	Hesperidin	610.18977	C28H34O15	 [M+H]+	FIO00483	LC-ESI-QTOF	MS2
+mz_00012	1	467.1065989	0.571213973695	Hirsutrin	464.09548	C21H20O12	[M+H]+	TY000168	LC-ESI-ITTOF	MS
+mz_00012	1	467.1065989	0.526179514801	Hesperidin	610.18977	C28H34O15	 [M+H]+	FIO00484	LC-ESI-QTOF	MS2
+mz_00013	1	503.0443595	0	NA	NA	NA	NA	NA	NA	NA
+mz_00014	1	519.0203434	0	NA	NA	NA	NA	NA	NA	NA
+mz_00015	1	520.0216826	0	NA	NA	NA	NA	NA	NA	NA
+mz_00016	1	611.1574452	0.722183932245	Rutin	610.15338	C27H30O16	[M+H]+	TY000246	LC-ESI-ITTOF	MS
+mz_00016	1	611.1574452	0.718240688151	Rutin 	610.15338	C27H30O16	 [M+H]+	PB006201	LC-ESI-QTOF	MS2
+mz_00016	1	611.1574452	0.676089256465	Rutin	610.15338	C27H30O16	 [M+H]+	FIO00588	LC-ESI-QTOF	MS2
+mz_00016	1	611.1574452	0.628953392993	Rutin	610.15338	C27H30O16	 [M+H]+	FIO00589	LC-ESI-QTOF	MS2
+mz_00016	1	611.1574452	0.593021369395	Quercetin-3-O-rutinoside	610.15338	C27H30O16	 [M+H]+	PR020080	LC-ESI-QTOF	MS
+mz_00016	1	611.1574452	0.591111986992	Hesperidin	610.18977	C28H34O15	 [M+H]+	FIO00483	LC-ESI-QTOF	MS2
+mz_00016	1	611.1574452	0.585927069664	Hesperetin-7-O-neohesperidoside	610.18977	C28H34O15	 [M+H]+	PR020045	LC-ESI-QTOF	MS
+mz_00016	1	611.1574452	0.503808010925	Hesperetin-7-O-rutinoside	610.18977	C28H34O15	 [M+H]+	PR020046	LC-ESI-QTOF	MS
+mz_00017	1	612.1618463	0.722183932245	Rutin	610.15338	C27H30O16	[M+H]+	TY000246	LC-ESI-ITTOF	MS
+mz_00017	1	612.1618463	0.718240688151	Rutin 	610.15338	C27H30O16	 [M+H]+	PB006201	LC-ESI-QTOF	MS2
+mz_00017	1	612.1618463	0.676089256465	Rutin	610.15338	C27H30O16	 [M+H]+	FIO00588	LC-ESI-QTOF	MS2
+mz_00017	1	612.1618463	0.593021369395	Quercetin-3-O-rutinoside	610.15338	C27H30O16	 [M+H]+	PR020080	LC-ESI-QTOF	MS
+mz_00017	1	612.1618463	0.591111986992	Hesperidin	610.18977	C28H34O15	 [M+H]+	FIO00483	LC-ESI-QTOF	MS2
+mz_00017	1	612.1618463	0.585927069664	Hesperetin-7-O-neohesperidoside	610.18977	C28H34O15	 [M+H]+	PR020045	LC-ESI-QTOF	MS
+mz_00017	1	612.1618463	0.503808010925	Hesperetin-7-O-rutinoside	610.18977	C28H34O15	 [M+H]+	PR020046	LC-ESI-QTOF	MS
+mz_00018	1	613.1621027	0.722183932245	Rutin	610.15338	C27H30O16	[M+H]+	TY000246	LC-ESI-ITTOF	MS
+mz_00018	1	613.1621027	0.718240688151	Rutin 	610.15338	C27H30O16	 [M+H]+	PB006201	LC-ESI-QTOF	MS2
+mz_00018	1	613.1621027	0.676089256465	Rutin	610.15338	C27H30O16	 [M+H]+	FIO00588	LC-ESI-QTOF	MS2
+mz_00018	1	613.1621027	0.593021369395	Quercetin-3-O-rutinoside	610.15338	C27H30O16	 [M+H]+	PR020080	LC-ESI-QTOF	MS
+mz_00018	1	613.1621027	0.591111986992	Hesperidin	610.18977	C28H34O15	 [M+H]+	FIO00483	LC-ESI-QTOF	MS2
+mz_00018	1	613.1621027	0.585927069664	Hesperetin-7-O-neohesperidoside	610.18977	C28H34O15	 [M+H]+	PR020045	LC-ESI-QTOF	MS
+mz_00018	1	613.1621027	0.503808010925	Hesperetin-7-O-rutinoside	610.18977	C28H34O15	 [M+H]+	PR020046	LC-ESI-QTOF	MS
+mz_00019	1	630.6266888	0	NA	NA	NA	NA	NA	NA	NA
+mz_00020	1	631.1270815	0	NA	NA	NA	NA	NA	NA	NA
+mz_00021	1	633.1395015	0.722183932245	Rutin	610.15338	C27H30O16	[M+H]+	TY000246	LC-ESI-ITTOF	MS
+mz_00022	1	634.1424296	0	NA	NA	NA	NA	NA	NA	NA
+mz_00023	1	635.1427623	0	NA	NA	NA	NA	NA	NA	NA
+mz_00024	1	636.1507892	0	NA	NA	NA	NA	NA	NA	NA
+mz_00025	1	649.1057016	0	NA	NA	NA	NA	NA	NA	NA
+mz_00026	1	649.6002579	0	NA	NA	NA	NA	NA	NA	NA
+mz_00027	1	650.1081035	0	NA	NA	NA	NA	NA	NA	NA
+mz_00028	1	655.1225036	0	NA	NA	NA	NA	NA	NA	NA
+mz_00029	1	717.0893975	0	NA	NA	NA	NA	NA	NA	NA
+mz_00030	2	135.0459028	0.842444634941	1-ETHYL-2,3-DIMETHYLBENZENE	134.10955	C10H14	MS	JP012276	CI-B	MS
+mz_00030	2	135.0459028	0.834834020699	1,2-DIETHYLBENZENE	134.10955	C10H14	MS	JP012273	CI-B	MS
+mz_00030	2	135.0459028	0.825082890799	1,3-DIETHYLBENZENE	134.10955	C10H14	MS	JP012274	CI-B	MS
+mz_00030	2	135.0459028	0.822346316415	1-ETHYL-3,5-DIMETHYLBENZENE	134.10955	C10H14	MS	JP012279	CI-B	MS
+mz_00030	2	135.0459028	0.812855498092	1,4-DIETHYLBENZENE	134.10955	C10H14	MS	JP012275	CI-B	MS
+mz_00030	2	135.0459028	0.809347489341	1-ETHYL-3,4-DIMETHYLBENZENE	134.10955	C10H14	MS	JP012277	CI-B	MS
+mz_00030	2	135.0459028	0.793494288532	2-METHYL-1-PROPYLBENZENE	134.10955	C10H14	MS	JP012267	CI-B	MS
+mz_00030	2	135.0459028	0.771842678731	3-METHYL-1-PROPYLBENZENE	134.10955	C10H14	MS	JP012268	CI-B	MS
+mz_00030	2	135.0459028	0.766089270107	4-METHYL-1-PROPYLBENZENE	134.10955	C10H14	MS	JP012269	CI-B	MS
+mz_00030	2	135.0459028	0.721608041747	BUTYLBENZENE	134.10955	C10H14	MS	JP012263	CI-B	MS
+mz_00030	2	135.0459028	0.502725943227	5-METHYL-1,3-DIISOPROPYLBENZENE	176.1565	C13H20	MS	JP012297	CI-B	MS
+mz_00031	2	136.0490744	0.842444634941	1-ETHYL-2,3-DIMETHYLBENZENE	134.10955	C10H14	MS	JP012276	CI-B	MS
+mz_00031	2	136.0490744	0.834834020699	1,2-DIETHYLBENZENE	134.10955	C10H14	MS	JP012273	CI-B	MS
+mz_00031	2	136.0490744	0.825082890799	1,3-DIETHYLBENZENE	134.10955	C10H14	MS	JP012274	CI-B	MS
+mz_00031	2	136.0490744	0.822346316415	1-ETHYL-3,5-DIMETHYLBENZENE	134.10955	C10H14	MS	JP012279	CI-B	MS
+mz_00031	2	136.0490744	0.812855498092	1,4-DIETHYLBENZENE	134.10955	C10H14	MS	JP012275	CI-B	MS
+mz_00031	2	136.0490744	0.809347489341	1-ETHYL-3,4-DIMETHYLBENZENE	134.10955	C10H14	MS	JP012277	CI-B	MS
+mz_00031	2	136.0490744	0.793494288532	2-METHYL-1-PROPYLBENZENE	134.10955	C10H14	MS	JP012267	CI-B	MS
+mz_00031	2	136.0490744	0.771842678731	3-METHYL-1-PROPYLBENZENE	134.10955	C10H14	MS	JP012268	CI-B	MS
+mz_00031	2	136.0490744	0.766089270107	4-METHYL-1-PROPYLBENZENE	134.10955	C10H14	MS	JP012269	CI-B	MS
+mz_00031	2	136.0490744	0.721608041747	BUTYLBENZENE	134.10955	C10H14	MS	JP012263	CI-B	MS
+mz_00031	2	136.0490744	0.502725943227	5-METHYL-1,3-DIISOPROPYLBENZENE	176.1565	C13H20	MS	JP012297	CI-B	MS
+mz_00032	2	153.0565924	0	NA	NA	NA	NA	NA	NA	NA
+mz_00033	2	175.0362187	0.842444634941	1-ETHYL-2,3-DIMETHYLBENZENE	134.10955	C10H14	MS	JP012276	CI-B	MS
+mz_00033	2	175.0362187	0.834834020699	1,2-DIETHYLBENZENE	134.10955	C10H14	MS	JP012273	CI-B	MS
+mz_00033	2	175.0362187	0.825082890799	1,3-DIETHYLBENZENE	134.10955	C10H14	MS	JP012274	CI-B	MS
+mz_00033	2	175.0362187	0.822346316415	1-ETHYL-3,5-DIMETHYLBENZENE	134.10955	C10H14	MS	JP012279	CI-B	MS
+mz_00033	2	175.0362187	0.812855498092	1,4-DIETHYLBENZENE	134.10955	C10H14	MS	JP012275	CI-B	MS
+mz_00033	2	175.0362187	0.809347489341	1-ETHYL-3,4-DIMETHYLBENZENE	134.10955	C10H14	MS	JP012277	CI-B	MS
+mz_00033	2	175.0362187	0.793494288532	2-METHYL-1-PROPYLBENZENE	134.10955	C10H14	MS	JP012267	CI-B	MS
+mz_00033	2	175.0362187	0.771842678731	3-METHYL-1-PROPYLBENZENE	134.10955	C10H14	MS	JP012268	CI-B	MS
+mz_00033	2	175.0362187	0.766089270107	4-METHYL-1-PROPYLBENZENE	134.10955	C10H14	MS	JP012269	CI-B	MS
+mz_00033	2	175.0362187	0.721608041747	BUTYLBENZENE	134.10955	C10H14	MS	JP012263	CI-B	MS
+mz_00033	2	175.0362187	0.502725943227	5-METHYL-1,3-DIISOPROPYLBENZENE	176.1565	C13H20	MS	JP012297	CI-B	MS
+mz_00034	2	176.0376081	0.834834020699	1,2-DIETHYLBENZENE	134.10955	C10H14	MS	JP012273	CI-B	MS
+mz_00034	2	176.0376081	0.771842678731	3-METHYL-1-PROPYLBENZENE	134.10955	C10H14	MS	JP012268	CI-B	MS
+mz_00034	2	176.0376081	0.721608041747	BUTYLBENZENE	134.10955	C10H14	MS	JP012263	CI-B	MS
+mz_00034	2	176.0376081	0.502725943227	5-METHYL-1,3-DIISOPROPYLBENZENE	176.1565	C13H20	MS	JP012297	CI-B	MS
+mz_00035	2	197.0192355	0	NA	NA	NA	NA	NA	NA	NA
+mz_00036	2	403.0711753	0	NA	NA	NA	NA	NA	NA	NA
+mz_00037	3	117.0358602	0	NA	NA	NA	NA	NA	NA	NA
+mz_00038	3	145.0301952	0.526245917512	trans-4-Hydroxy-3-methoxycinnamate	194.05791	C10H10O4	 [M+H]+	PR100005	LC-ESI-QTOF	MS2
+mz_00039	3	146.0338015	0	NA	NA	NA	NA	NA	NA	NA
+mz_00040	3	149.0608613	0.526245917512	trans-4-Hydroxy-3-methoxycinnamate	194.05791	C10H10O4	 [M+H]+	PR100005	LC-ESI-QTOF	MS2
+mz_00041	3	163.0397626	0	NA	NA	NA	NA	NA	NA	NA
+mz_00042	3	177.0539492	0.526245917512	trans-4-Hydroxy-3-methoxycinnamate	194.05791	C10H10O4	 [M+H]+	PR100005	LC-ESI-QTOF	MS2
+mz_00043	3	178.0578014	0	NA	NA	NA	NA	NA	NA	NA
+mz_00044	3	195.0644538	0.526245917512	trans-4-Hydroxy-3-methoxycinnamate	194.05791	C10H10O4	 [M+H]+	PR100005	LC-ESI-QTOF	MS2
+mz_00045	3	196.0700972	0	NA	NA	NA	NA	NA	NA	NA
+mz_00046	3	217.047301	0	NA	NA	NA	NA	NA	NA	NA
+mz_00047	3	233.0121036	0	NA	NA	NA	NA	NA	NA	NA
+mz_00048	3	251.0221026	0	NA	NA	NA	NA	NA	NA	NA
+mz_00049	3	269.0328959	0	NA	NA	NA	NA	NA	NA	NA
+mz_00050	3	279.0200882	0	NA	NA	NA	NA	NA	NA	NA
+mz_00051	3	297.0306054	0	NA	NA	NA	NA	NA	NA	NA
+mz_00052	3	301.0504305	0	NA	NA	NA	NA	NA	NA	NA
+mz_00053	3	308.0261572	0	NA	NA	NA	NA	NA	NA	NA
+mz_00054	3	315.0378642	0	NA	NA	NA	NA	NA	NA	NA
+mz_00055	3	371.2623675	0	NA	NA	NA	NA	NA	NA	NA
+mz_00056	3	422.0847921	0	NA	NA	NA	NA	NA	NA	NA
+mz_00057	3	425.0339018	0	NA	NA	NA	NA	NA	NA	NA
+mz_00058	3	427.0703433	0	NA	NA	NA	NA	NA	NA	NA
+mz_00059	3	428.071429	0	NA	NA	NA	NA	NA	NA	NA
+mz_00060	3	443.0411698	0	NA	NA	NA	NA	NA	NA	NA
+mz_00061	3	445.074958	0	NA	NA	NA	NA	NA	NA	NA
+mz_00062	3	446.0817674	0	NA	NA	NA	NA	NA	NA	NA
+mz_00063	3	449.2321066	0	NA	NA	NA	NA	NA	NA	NA
+mz_00064	3	463.0878154	0	NA	NA	NA	NA	NA	NA	NA
+mz_00065	3	472.296343	0	NA	NA	NA	NA	NA	NA	NA
+mz_00066	3	480.3076532	0	NA	NA	NA	NA	NA	NA	NA
+mz_00067	3	607.1399722	0	NA	NA	NA	NA	NA	NA	NA
+mz_00068	3	621.1283748	0	NA	NA	NA	NA	NA	NA	NA
+mz_00069	4	21.1283748	0	NA	NA	NA	NA	NA	NA	NA