comparison query_metexp.xml @ 21:19d8fd10248e

* Added interface to METEXP data store, including tool to fire queries in batch mode * Improved quantification output files of MsClust, a.o. sorting mass list based on intensity (last two columns of quantification files) * Added Molecular Mass calculation method

21:19d8fd10248e

<tool id="query_metexp" 
    name="METEXP - Query Database " 
    version="0.1.0">
  <description>Query a set of identifications against the METabolomics EXPlorer database</description>
  <command interpreter="python">
    query_metexp.py 
    $input_file 
    $casid_col
    $formula_col 
    $molecular_mass_col 
    "$metexp_dblink_file"
    $separation_method
    $output_result 
  </command>
  <inputs>
  
   <param name="input_file" format="tabular" type="data" 
        label="Input file"
    	help="Select a tabular file containing the entries to be queried/verified in the MetExp DB"/>
		
   <param name="casid_col" type="text" size="50"
           label="CAS ID column name"
           value="CAS"
           help="Name of the column containing the CAS code information (in the given input file)" /> 	
   <param name="formula_col" type="text" size="50"
           label="Formula ID column name"
           value="FORMULA"
           help="Name of the column containing the formula information (in the given input file)" /> 	
   <param name="molecular_mass_col" type="text" size="50"
           label="Molecular mass column name"
           value="MM"
           help="Name of the column containing the molecular mass information (in the given input file)" /> 	
   
   <param name="metexp_dblink_file" type="select" label="MetExp DB to query" 
      		 help="Select the MetExp Database/backend which should be queried" 
      		 dynamic_options='get_directory_files("tool-data/shared/PRIMS-metabolomics/MetExp_Databases")'/>
      		 
  <param name="separation_method" type="select" label="Data type to query">
  	<option value="GC" selected="True">GC</option>
    <option value="LC">LC</option>
  </param>    		     	
    
  </inputs>
  <outputs>
    <data name="output_result" format="tabular" label="${tool.name} on ${on_string}" />
  </outputs>
  <code file="match_library.py" /> <!-- file containing get_directory_files function used above-->
  <help>
.. class:: infomark  
  
This tool will Query a set of identifications against the METabolomics EXPlorer database.

It will take the input file and for each record it will query the 
molecular mass in the selected MetExp DB. If one or more compounds are found in the
MetExp DB then extra information regarding these compounds is added to the output file.

The output file is thus the input file enriched with information about 
related items found in the selected MetExp DB.  

**Notes**

The input file can be any tabular file, as long as it contains a column for the molecular mass
and one for the formula of the respective identification.  
  
    
  </help>
</tool>