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1 <tool name="NapQ" id="napq" version="0.0.1">
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2 <description>'no alignment' (alignment-free) peptide quantification</description>
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3 <!--
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4 For remote debugging start you listener on port 8000 and use the following as command interpreter:
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5 java -jar -Xdebug -Xrunjdwp:transport=dt_socket,address=D0100564.wurnet.nl:8000
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6 //////////////////////////
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7 -->
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8 <command interpreter="java -jar ">
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9 NapQ.jar
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10 -identificationsConfigFile $identificationsConfigFile
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11 -namingConventionCodesForSamples $namingConventionCodesForSamples
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12 #if $is2D_LC_MS.fractions == True
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13 -namingConventionCodesForFractions $is2D_LC_MS.namingConventionCodesForFractions
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14 #end if
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15 -outputApml $outputApml
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16 -outputTsv $outputTsv
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17 -outReport $htmlReportFile
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18 -outReportPicturesPath $htmlReportFile.files_path
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19 </command>
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20
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21 <inputs>
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22
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23 <repeat name="identificationFileList" title="Peptide identification files" help="Full set of MS/MS peptide identification files, including peptides that could not be quantified.">
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24 <param name="identificationsFile" type="data" format="apml,mzidentml,prims.fileset.zip" label="Identifications file (APML or MZIDENTML or MZIDENTML fileSet)" />
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25 <param name="spectraFile" type="data" format="mzidentml,prims.fileset.zip" optional="true" label="(Optional) Spectra fileSet (mzml file or fileSet)"
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26 help="Select this in case your Identifications file is MZIDENTML or MZIDENTML fileSet" />
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27 </repeat>
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28
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29 <param name="namingConventionCodesForSamples" type="text" size="100" value=""
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30 label="Part of run/file name that identifies the sample"
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31 help="Add the CSV list of codes that occur in the file names
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32 and that stand for a sample code. E.g. '_S1,_S2,_S3,etc.' "/> <!-- could do regular expressions as well but this would be hard for biologists, e.g. _F\d\b -->
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33
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34
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35 <conditional name="is2D_LC_MS">
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36 <param name="fractions" type="boolean" truevalue="Yes" falsevalue="No" checked="false"
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37 label="Data is from 2D LC-MS"
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38 help="Data acquisition was done in multiple fractions."/>
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39 <when value="Yes">
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40 <param name="namingConventionCodesForFractions" type="text" size="100" value=""
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41 label="Part of run/file name that identifies the 2D LC-MS fraction"
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42 help="Add the CSV list of codes that occur in the file names
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43 and that stand for a fraction code. E.g. '_F1,_F2,_F3,etc.' Use this to avoid
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44 that each (fraction) file is seen as a separate run."/> <!-- could do regular expressions as well but this would be hard for biologists, e.g. _F\d\b -->
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45 </when>
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46 </conditional>
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47
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48 </inputs>
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49 <configfiles>
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50 <configfile name="identificationsConfigFile">## start comment
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51 ## iterate over the selected files and store their names in the config file
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52 #for $i, $s in enumerate( $identificationFileList )
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53 ${s.identificationsFile}|${s.spectraFile}
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54 ## also print out the datatype in the next line, based on previously configured datatype
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55 #if isinstance( $s.identificationsFile.datatype, $__app__.datatypes_registry.get_datatype_by_extension('apml').__class__):
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56 apml
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57 #else:
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58 mzid
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59 #end if
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60 #end for
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61 ## end comment</configfile>
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62 </configfiles>
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63 <outputs>
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64 <data name="outputApml" format="apml" label="${tool.name} on ${on_string}: peptide quantifications (APML)"/>
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65 <data name="outputTsv" format="tabular" label="${tool.name} on ${on_string}: peptide quantifications (TSV)"/>
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66 <!-- in tsv we can have cols like: pep, avg_m/z, avg rt, m/z window, rt window, i_s1, i_s2, ...-->
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67 <data name="htmlReportFile" format="html" label="${tool.name} on ${on_string} - HTML report"/>
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68 <!-- here we show the samples extracted and the files used to 'build up' each sample -->
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69 </outputs>
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70 <tests>
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71 </tests>
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72 <help>
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73
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74 .. class:: infomark
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75
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76 This tool takes in multiple peptide identification result files that have peptide identifications
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77 coupled to some quantification (e.g. precursor intensity information or for example data coming
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78 from MS^E acquisition where peptide identification and quantification are done in the same run and reported together).
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79 Then, based on the given experiment design parameters (i.e. how the result files related back to
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80 replicate runs and samples), it produces a new file in which the peptides are reported with
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81 their calculated quantifications at the sample level.
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82
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83 The figure below explains this:
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84
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85 .. image:: $PATH_TO_IMAGES/napq_overview.png
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86
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87 .
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88
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89
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90
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91
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92 </help>
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93 </tool>
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