Mercurial > repos > jjohnson > encyclopedia_searchtolib
diff encyclopedia_searchtolib.xml @ 1:a7d52df6763f draft
"planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/encyclopedia/tools/encyclopedia commit 81e7c4d3d6066b99ad50374292f340302dc4f02d"
author | jjohnson |
---|---|
date | Tue, 30 Jun 2020 11:43:03 -0400 |
parents | 683b98838cf0 |
children | a74d446c8f5f |
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--- a/encyclopedia_searchtolib.xml Fri Jun 19 10:21:31 2020 -0400 +++ b/encyclopedia_searchtolib.xml Tue Jun 30 11:43:03 2020 -0400 @@ -1,5 +1,5 @@ <tool id="encyclopedia_searchtolib" name="SearchToLib" version="@VERSION@.0"> - <description>PeCAn-based Peptide Detection Directly from Data-Independent Acquisition (DIA) MS/MS Data</description> + <description>Build a Chromatogram Library from Data-Independent Acquisition (DIA) MS/MS Data</description> <macros> <import>macros.xml</import> </macros> @@ -36,23 +36,16 @@ @FASTA_INPUT@ @TARGET_FASTA@ @LIB_INPUT@ - ## @COMMON_OPTIONS@ - ## @MASS_LIBRARY_TOLERANCE@ - ## @PERCOLATOR_OPTIONS@ - ## @PEAK_OPTIONS@ - ## @WINDOW_OPTIONS@ - ## @MODIFICATION_OPTIONS@ - ## @SEARCH_OPTIONS@ -a $a -o chromatogram_library.elib | tee -a search2lib.log ]]></command> <inputs> <expand macro="scan_inputs"/> - <expand macro="lib_input" token_optional="true" token_help="If a prosit dlib is supplied, use EncycopeDIA, else use walnut"/> + <expand macro="lib_input" optional="true" libhelp="Use a Prosit dlib spectral library to make a chromatogram elib using EncyclopeDIA, or else leave blank to make a Chromatogram library from just the fasta using Walnut"/> <expand macro="fasta_input"/> <expand macro="target_fasta"/> - <param argument="-a" type="boolean" truevalue="true" falsevalue="false" checked="false" label="match between runs"/> + <param argument="-a" type="boolean" truevalue="true" falsevalue="false" checked="false" label="align between files" help="retention-time alignment of peptides is generally not needed when using narrow-window spectrums"/> <expand macro="common_options"/> <expand macro="mass_library_tolerance"/> <expand macro="percolator_options"/> @@ -63,11 +56,13 @@ <param name="select_outputs" type="select" label="Select outputs" multiple="true"> <option value="log" selected="true">log</option> <option value="elib" selected="true">elib</option> - <option value="features" selected="true">concatenated_features.txt</option> - <option value="results" selected="true">concatenated_results.txt</option> + <option value="features" selected="false">concatenated_features.txt</option> + <option value="results" selected="false">concatenated_results.txt</option> <option value="decoy" selected="false">concatenated_decoy.txt</option> - <option value="peptides" selected="true">peptides.txt (requires match between runs)</option> - <option value="proteins" selected="true">proteins.txt (requires match between runs)</option> + <!-- + <option value="peptides" selected="false">peptides.txt (requires align between files)</option> + <option value="proteins" selected="false">proteins.txt (requires align between files)</option> + --> </param> </inputs> <outputs> @@ -95,8 +90,9 @@ <action name="column_names" type="metadata" default="PSMId,score,q-value,posterior_error_prob,peptide,proteinIds" /> </actions> </data> + <!-- <data name="peptides" format="tabular" label="${tool.name} ${on_string} peptides.txt" from_work_dir="chromatogram_library.peptides.txt"> - <filter>a and peptides' in select_outputs</filter> + <filter>a and 'peptides' in select_outputs</filter> <actions> <action name="column_names" type="metadata" default="Peptide,Protein,numFragments" /> </actions> @@ -107,56 +103,39 @@ <action name="column_names" type="metadata" default="Protein,NumPeptides,PeptideSequences" /> </actions> </data> -<!-- ---> + --> </outputs> <help><![CDATA[ -SearchToLIB uses EncyclopeDIA, Walnut (Pecan), or XCorDIA to create an DIA Elib for EncyclopeDIA DIA search -Walnut is a FASTA database search engine for DIA data that uses PECAN-style scoring. -You should prefix your arguments with a high memory setting, e.g. "-Xmx8g" for 8gb + +**SearchToLIB** + +@ENCYCLOPEDIA_WIKI@ + +SearchToLIB uses the EncyclopeDIA algorithm, or the Walnut (Pecan) algorithm to search Data-Independent Acquisition (DIA) MS/MS spectrum files and creates a DIA elib chromatogram library for EncyclopeDIA DIA quantitation search. -Required Parameters: - -i input .DIA or .MZML file - -f background FASTA file +SearchToLIB can also quantify peptides from the chromatogram library. + +@MSCONVERT_HELP@ + +**Typical DIA Workflow** + +Two sets of Mass Spec MS/MS DIA data are collected for the experiment. In addition to collecting wide-window DIA experiments on each quantitative replicate, a pool containing peptides from every condition is measured using several staggered narrow-window DIA experiments. -Other Parameters: - -t target FASTA file (default: background FASTA file) - -tp true/false target FASTA file contains peptides (default: false) - -o output report file (default: [input file].pecan.txt) - -acquisition (default: overlapping dia) - -addDecoysToBackground (default: false) - -alpha (default: 1.8) - -beta (default: 0.4) - -dontRunDecoys (default: false) - -enzyme (default: trypsin) - -filterPeaklists (default: false) - -fixed (default: C=57.0214635) - -foffset (default: 0) - -frag (default: YONLY) - -ftol (default: 10) - -ftolunits (default: ppm) - -maxCharge (default: 3) - -maxLength (default: 100) - -maxMissedCleavage (default: 1) - -minCharge (default: 2) - -minEluteTime (default: 12) - -minIntensity (default: -1.0) - -minLength (default: 5) - -minNumOfQuantitativePeaks (default: 3) - -minQuantitativeIonNumber (default: 3) - -numberOfQuantitativePeaks (default: 5) - -numberOfReportedPeaks (default: 1) - -numberOfThreadsUsed (default: 12) - -percolatorProteinThreshold (default: 0.01) - -percolatorThreshold (default: 0.01) - -percolatorVersionNumber (default: 3) - -poffset (default: 0) - -precursorIsolationMargin (default: 0) - -precursorWindowSize (default: -1) - -ptol (default: 10) - -ptolunits (default: ppm) - -requireVariableMods (default: false) - -variable (default: -) + 1. SearchToLib is first run with the pooled narrow-window mzML files to create a combined DIA elib chromatogram library. + If a Spectral library argument is provided, for example from **Prosit**, SearchToLIB uses EncyclopeDIA to search each input spectrum mzML file. + Otherwise, SearchToLIB uses Walnut, a FASTA database search engine for DIA data that uses PECAN-style scoring. + + + * Prosit_ generates a predicted spectrum library of fragmentation patterns and retention times for every +2H and +3H tryptic peptide in a FASTA database, with up to one missed cleavage. + + + 2. EncyclopeDIA Quantify is then run on the wide-window quantitative replicate mzML files using that chromatogram library to produce quantification results. + +.. image:: SearchToLib_Workflow.png + :height: 439 + :width: 768 + +.. _Prosit: https://www.proteomicsdb.org/prosit ]]></help> <expand macro="citations" />