view createDatabase.xml @ 9:c2806f7ff9b8 draft

planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 116f938ddf39c78d7819fc62249bb11bf92cfcf1

<tool id="mspurity_createdatabase" name="msPurity.createDatabase" version="0.2.4">
    <description>
        Create and SQLite database of an LC-MS(/MS) experiment
    </description>
    <macros>
        <import>macros.xml</import>
    </macros>
    <expand macro="requirements">
	<requirement type="package" >libgfortran</requirement>
    </expand>
    <stdio>
        <exit_code range="1:" />
    </stdio>
    <command interpreter="Rscript"><![CDATA[
        createDatabase.R
            --outDir=.
            --xset_xa=$xset_xa
	          --pa=$pa
            --xcms_camera_option=$camera_xcms
            --cores=\${GALAXY_SLOTS:-4}
            #if $file_load_conditional.file_load_select=="yes"
                --mzML_files='
                #for $i in $file_load_conditional.input
                    $i,
                #end for
                '
                --galaxy_names='
                #for $i in $file_load_conditional.input
                    $i.name,
                #end for
                '
            #end if

            #if $eic
                --eic
            #end if

            #if $grp_peaklist_opt.grp_peaklist_opt=="yes"
                --grp_peaklist=$grp_peaklist
            #end if

    ]]></command>
    <inputs>
        <param type="data" name="xset_xa" label="xcmsSet or CAMERA object"
               help="Either xcmsSet object saved as 'xset' or CAMERA 'xa' object in an RData file.
                     Please specify which to use below"
               format="rdata.xcms.raw,rdata.xcms.group,rdata.xcms.retcor,rdata.xcms.fillpeaks,rdata.camera.quick,rdata.camera.positive,rdata.camera.negative,rdata"/>
        <expand macro="camera_xcms" />
        <param type="data" name="pa" label="purityA object (frag4feature output)" format="rdata"
               help="purityA object saved as 'pa' in a RData file (output from frag4feature)"/>
      	<param name="eic" type="boolean" label="Include EIC data?"
               help="The Extracted Ion Chromatogram can be calculated for each peak and stored in
                     the database. Note, this will take considerable time for large datasets and
                     the resulting SQLite database can be large"/>
        <expand macro="grp_peaklist" />
          <expand macro="fileload" />
    </inputs>
    <outputs>
        <data name="createDatabase_output_sqlite" format="sqlite"
              label="${tool.name} on ${on_string}: LC-MS(/MS) data SQLite db"
              from_work_dir="createDatabase_output.sqlite" />

    </outputs>
    <tests>
        <test>
            <conditional name="file_load_conditional">
                <param name="file_load_select" value="yes"/>
                <param name="input" >
                    <collection type="list">
                        <element name="LCMS_1.mzML" value="LCMS_1.mzML"/>
                        <element name="LCMS_2.mzML" value="LCMS_2.mzML"/>
                        <element name="LCMSMS_1.mzML" value="LCMSMS_1.mzML"/>
                        <element name="LCMSMS_2.mzML" value="LCMSMS_2.mzML"/>
                    </collection>
                </param>
            </conditional>
	         <param name="camera_xcms" value="xcms"/>
           <param name="xset_xa" value="xset_group_LCMS_1_LCMS_2_LCMSMS_1_LCMSMS_2.RData"/>
           <param name="pa" value="averageFragSpectra_output_all.RData"/>
           <output name="createDatabase_output_sqlite" value="createDatabase_output.sqlite" ftype="sqlite" compare="sim_size"/>
        </test>
        <test>
            <conditional name="file_load_conditional">
                <param name="file_load_select" value="yes"/>
                <param name="input" >
                    <collection type="list">
                        <element name="LCMS_1.mzML" value="LCMS_1.mzML"/>
                        <element name="LCMS_2.mzML" value="LCMS_2.mzML"/>
                        <element name="LCMSMS_1.mzML" value="LCMSMS_1.mzML"/>
                        <element name="LCMSMS_2.mzML" value="LCMSMS_2.mzML"/>
                    </collection>
                </param>
            </conditional>
	         <param name="camera_xcms" value="xcms"/>
	         <param name="eic" value="true"/>
           <param name="xset_xa" value="xset_group_LCMS_1_LCMS_2_LCMSMS_1_LCMSMS_2.RData"/>
           <param name="pa" value="averageFragSpectra_output_all.RData"/>
           <output name="createDatabase_output_sqlite" value="createDatabase_output_eic.sqlite" ftype="sqlite" compare="sim_size"/>
        </test>
    </tests>

    <help><![CDATA[
=============================================================
Create SQLite database for LC-MS(/MS) dataset
=============================================================
** General **

Create and SQLite database of an LC-MS(/MS) experiment (replaces the create_database function).

Schema details can be found [here](https://bioconductor.org/packages/release/bioc/vignettes/msPurity/inst/doc/msPurity-spectral-datatabase-schema.html).

**Example LC-MS/MS processing workflow**

* Purity assessments
    +  (mzML files) -> purityA -> (pa)
* XCMS processing
    +  (mzML files) -> xcms.xcmsSet -> xcms.merge -> xcms.group -> xcms.retcor -> xcms.group -> (xset)
* Fragmentation processing
    + (xset, pa) -> frag4feature -> filterFragSpectra -> averageAllFragSpectra -> **createDatabase** -> spectralMatching -> (sqlite spectral database)


-----------
Output
-----------
* lcms_sqlite: An SQLite database of the LC-MS(/MS) data (including fragmentation scans)

    ]]></help>
<expand macro="citations" />
</tool>