OpenMS
2.5.0
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Calculates basic quality parameters from MS experiments and compiles data for subsequent QC into a qcML file.
pot. predecessor tools | QCCalculator | pot. successor tools |
FeatureFinderCentroided | QCMerger | |
XTandemAdapter | QCExporter |
The calculated quality parameters or data compiled as attachments for easy plotting input include file origin, spectra distribution, aquisition details, ion current stability ( & TIC ), id accuracy statistics and feature statistics. The MS experiments base name is used as name to the qcML element that is comprising all quality parameter values for the given run (including the given downstream analysis data).
id
produces quality parameter values for the identification file; this file should contain either only the final psm to each spectrum (1 PeptideHit per identified spectrum) or have the PeptideHits sorted to 'best' first, where 'best' depends on the use case.feature
produces quality parameter values for the feature file; this file can be either mapped or unmapped, the latter reulting in less metrics available.consensus
produces quality parameter values for the consensus file; some quality parameter calculation are only available if both feature and ids are given.remove_duplicate_features
only needed when you work with a set of merged features. Then considers duplicate features only once.Output is in qcML format (see parameter out
) which can be viewed directly in a modern browser (chromium, firefox, safari).
The command line parameters of this tool are:
QCCalculator -- Calculates basic quality parameters from MS experiments and subsequent analysis data as ident ification or feature detection. Full documentation: http://www.openms.de/documentation/UTILS_QCCalculator.html Version: 2.5.0-nightly-2020-03-06 Mar 7 2020, 01:22:16, Revision: 84b1398 To cite OpenMS: Rost HL, Sachsenberg T, Aiche S, Bielow C et al.. OpenMS: a flexible open-source software platform for mass spectrometry data analysis. Nat Meth. 2016; 13, 9: 741-748. doi:10.1038/nmeth.3959. To cite QCCalculator: Walzer M, Pernas LE, Nasso S, Bittremieux W, Nahnsen S, Kelchtermans P, Martens, L. qcML: An Exchange Format for Quality Control Metrics from Mass Spectrometry Experiments. Molecular & Cellular Proteomics 2014; 13(8). doi:10.1074/mcp.M113.035907. Usage: QCCalculator <options> Options (mandatory options marked with '*'): -in <file>* Raw data input file (this is relevant if you want to look at MS1, MS2 and prec ursor peak information) (valid formats: 'mzML') -out <file>* Your qcML file. (valid formats: 'qcML') -id <file> Input idXML file containing the identifications. Your identifications will be exported in an easy-to-read format (valid formats: 'idXML') -feature <file> Feature input file (this is relevant for most QC issues) (valid formats: 'feat ureXML') -consensus <file> Consensus input file (this is only used for charge state deconvoluted output. Use the consensusXML output form the DeCharger) (valid formats: 'consensusXML' ) -remove_duplicate_features This flag should be set, if you work with a set of merged features. Common UTIL options: -ini <file> Use the given TOPP INI file -threads <n> Sets the number of threads allowed to be used by the TOPP tool (default: '1') -write_ini <file> Writes the default configuration file --help Shows options --helphelp Shows all options (including advanced)
INI file documentation of this tool: