topp - library for LC/MS data management and analysis - tools
This manual page documents briefly the
topp package that brings a set of
binary tools to build the OpenMS proteomics pipeline (topp). OpenMS offers an
infrastructure for the development of mass spectrometry-related software and
powerful 2D and 3D visualization solutions. OpenMS offers analyses for various
quantitation protocols, including label-free quantitation, SILAC, iTRAQ, SRM,
SWATH… It provides build-in algorithms for de-novo identification and
database search, as well as adapters to other state-of-the art tools like
X!Tandem, Mascot, OMSSA… OpenMS supports the Proteomics Standard
Initiative (PSI) formats for MS data and supports easy integration of tools
into workflow engines like Knime, Galaxy, WS-Pgrade, and TOPPAS via the
TOPPtools concept and a unified parameter handling.
AccurateMassSearch -- Match MS signals to molecules from a database by
mass.
AssayGeneratorMetabo -- Assay library generation from DDA data
(Metabolomics).
BaselineFilter -- Removes the baseline from profile spectra using a
top-hat filter.
CVInspector -- A tool for visualization and validation of PSI mapping and
CV files.
ClusterMassTraces -- Creates pseudo spectra.
ClusterMassTracesByPrecursor -- Correlate precursor masstraces with
fragment ion masstraces in SWATH maps based on their elution profile.
CometAdapter -- Annotates MS/MS spectra using Comet.
CompNovo -- Performs a de novo peptide identification using the CompNovo
engine.
CompNovoCID -- Performs a de novo peptide identification using the
CompNovo engine.
ConsensusID -- Computes a consensus of peptide identifications of several
identification engines.
ConsensusMapNormalizer -- Normalizes maps of one consensusXML file.
CruxAdapter -- Identifies MS/MS spectra using Crux.
DTAExtractor -- Extracts spectra of an MS run file to several files in
DTA format.
DatabaseFilter -- Filters a protein database (FASTA format) based on
identified proteins.
DatabaseSuitability -- Computes a suitability score for a database which
was used for a peptide identification search. Also reports the quality of
LC-MS spectra.
DeMeanderize -- Orders the spectra of MALDI spotting plates correctly.
Decharger -- Decharges and merges different feature charge variants of
the same peptide.
DecoyDatabase -- Create decoy sequence database from forward sequence
database.
Digestor -- Digests a protein database in-silico.
DigestorMotif -- digests a protein database in-silico.
EICExtractor -- Extracts intensities from dedicates positions in a LC/MS
map.
ERPairFinder -- Util which can be used to evaluate pair ratios on
enhanced resolution (zoom) scans.
Epifany -- Runs a Bayesian protein inference.
ExecutePipeline -- Executes workflows created by TOPPAS.
ExternalCalibration -- Applies an external mass recalibration.
FFEval -- Evaluation tool for feature detection algorithms.
FalseDiscoveryRate -- Estimates the false discovery rate on peptide and
protein level using decoy searches.
FeatureFinderCentroided -- Detects two-dimensional features in LC-MS
data.
FeatureFinderIdentification -- Detects features in MS1 data based on
peptide identifications.
FeatureFinderIsotopeWavelet -- Detects two-dimensional features in LC-MS
data.
FeatureFinderMRM -- Detects two-dimensional features in LC-MS data.
FeatureFinderMetabo -- Assembles metabolite features from centroided
(LC-)MS data using the mass trace approach.
FeatureFinderMetaboIdent -- Detects features in MS1 data based on
metabolite identifications.
FeatureFinderMultiplex -- Determination of peak ratios in LC-MS data.
FeatureFinderSuperHirn -- Finds mass spectrometric features in mass
spectra.
FeatureLinkerLabeled -- Groups corresponding isotope-labeled features in
a feature map.
FeatureLinkerUnlabeled -- Groups corresponding features from multiple
maps.
FeatureLinkerUnlabeledKD -- Groups corresponding features from multiple
maps.
FeatureLinkerUnlabeledQT -- Groups corresponding features from multiple
maps.
FidoAdapter -- Runs the protein inference engine Fido.
FileConverter -- Converts between different MS file formats.
FileFilter -- Extracts or manipulates portions of data from peak, feature
or consensus-feature files.
FileInfo -- Shows basic information about the file, such as data ranges
and file type.
FileMerger -- Merges several MS files into one file.
FuzzyDiff -- Compares two files, tolerating numeric differences.
GNPSExport -- Tool to export consensus features into MGF format.
GenericWrapper -- Allows the generic wrapping of external tools.
HighResPrecursorMassCorrector -- Corrects the precursor mass and charge
determined by the instrument software.
IDConflictResolver -- Resolves ambiguous annotations of features with
peptide identifications.
IDDecoyProbability -- Estimates peptide probabilities using a decoy
search strategy.
IDExtractor -- Extracts 'n' peptides randomly or best 'n' from idXML
files.
IDFileConverter -- Converts identification engine file formats.
IDFilter -- Filters results from protein or peptide identification
engines based on different criteria.
IDMapper -- Assigns protein/peptide identifications to features or
consensus features.
IDMassAccuracy -- Calculates a distribution of the mass error from given
mass spectra and IDs.
IDMerger -- Merges several protein/peptide identification files into one
file.
IDPosteriorErrorProbability -- Estimates probabilities for incorrectly
assigned peptide sequences and a set of search engine scores using a mixture
model.
IDRTCalibration -- Can be used to calibrate RTs of peptide hits linearly
to standards.
IDRipper -- Split protein/peptide identification file into several files
according to annotated file origin.
IDScoreSwitcher -- Switches between different scores of peptide or
protein hits in identification data.
IDSplitter -- Splits protein/peptide identifications off of annotated
data files.
INIFileEditor -- An editor for OpenMS configuration files.
INIUpdater -- Update INI and TOPPAS files to new OpenMS version.
ImageCreator -- Transforms an LC-MS map into an image.
InclusionExclusionListCreator -- Creates inclusion and/or exclusion
lists.
InspectAdapter -- Annotates MS/MS spectra using Inspect.
InternalCalibration -- Applies an internal mass recalibration.
IsobaricAnalyzer -- Calculates isobaric quantitative values for peptides.
LabeledEval -- Evaluation tool for isotope-labeled quantitation
experiments.
LuciphorAdapter -- Modification site localisation using LuciPHOr2.
MRMMapper -- MRMMapper maps measured chromatograms (mzML) and the
transitions used (TraML).
MRMPairFinder -- Util which can be used to evaluate labeled pair ratios
on MRM features.
MRMTransitionGroupPicker -- Picks peaks in SRM/MRM chromatograms.
MSFraggerAdapter -- Peptide Identification with MSFragger.
MSGFPlusAdapter -- MS/MS database search using MS-GF+.
MSSimulator -- A highly configurable simulator for mass spectrometry
experiments.
MSstatsConverter -- Converter to input for MSstats.
MaRaClusterAdapter -- Facilitate input to MaRaCluster and reintegrate.
MapAlignerIdentification -- Corrects retention time distortions between
maps based on common peptide identifications.
MapAlignerPoseClustering -- Corrects retention time distortions between
maps using a pose clustering approach.
MapAlignerSpectrum -- Corrects retention time distortions between maps by
spectrum alignment.
MapAlignerTreeGuided -- Tree guided correction of retention time
distortions between maps.
MapNormalizer -- Normalizes peak intensities in an MS run.
MapRTTransformer -- Applies retention time transformations to maps.
MapStatistics -- Extract extended statistics on the features of a map for
quality control.
MascotAdapter -- Annotates MS/MS spectra using Mascot.
MascotAdapterOnline -- Annotates MS/MS spectra using Mascot.
MassCalculator -- Calculates masses and mass-to-charge ratios of peptide
sequences.
MassTraceExtractor -- Detects mass traces in centroided LC-MS data.
MetaProSIP -- Performs proteinSIP on peptide features for elemental flux
analysis.
MetaboliteAdductDecharger -- Decharges and merges different feature
charge variants of the same metabolite.
MetaboliteSpectralMatcher -- Perform a spectral library search.
MultiplexResolver -- Completes peptide multiplets and resolves conflicts
within them.
MyriMatchAdapter -- Annotates MS/MS spectra using MyriMatch.
MzMLSplitter -- Splits an mzML file into multiple parts.
MzTabExporter -- Exports various XML formats to an mzTab file.
NoiseFilterGaussian -- Removes noise from profile spectra by using
Gaussian filter (on uniform as well as non-uniform data).
NoiseFilterSGolay -- Removes noise from profile spectra by using a
Savitzky Golay filter. Requires uniform (equidistant) data.
NovorAdapter -- Template for Tool creation.
NucleicAcidSearchEngine -- Annotate nucleic acid identifications to MS/MS
spectra.
OMSSAAdapter -- Annotates MS/MS spectra using OMSSA.
OpenPepXL -- Tool for protein-protein cross-linking identification using
labeled linkers.
OpenPepXLLF -- Tool for protein-protein cross linking with label-free
linkers.
OpenSwathAnalyzer -- Picks peaks and finds features in an SWATH-MS or SRM
experiment.
OpenSwathAssayGenerator -- Generates assays according to different models
for a specific TraML.
OpenSwathChromatogramExtractor -- Extract chromatograms (XIC) from a MS2
map file.
OpenSwathConfidenceScoring -- Compute confidence scores for OpenSwath
results.
OpenSwathDIAPreScoring -- Scoring spectra using the DIA scores.
OpenSwathDecoyGenerator -- Generates decoys according to different models
for a specific TraML.
OpenSwathFeatureXMLToTSV -- Converts a featureXML to a mProphet tsv.
OpenSwathFileSplitter -- Splits SWATH files into n files, each containing
one window.
OpenSwathMzMLFileCacher -- This tool caches the spectra and chromatogram
data of an mzML to disk.
OpenSwathRTNormalizer -- This tool will take a description of RT peptides
and their normalized retention time to write out a transformation file on how
to transform the RT space into the normalized space.
OpenSwathRewriteToFeatureXML -- Combines featureXML and mProphet tsv to
FDR filtered featureXML.
OpenSwathWorkflow -- Complete workflow to run OpenSWATH.
PSMFeatureExtractor -- Computes extra features for each input PSM.
PTModel -- Trains a model for the prediction of proteotypic peptides from
a training set.
PTPredict -- predicts the likelihood of peptides to be proteotypic via
svm_model which is trained by PTModel.
PeakPickerHiRes -- Finds mass spectrometric peaks in profile mass
spectra.
PeakPickerIterative -- Finds mass spectrometric peaks in profile mass
spectra.
PeakPickerWavelet -- Finds mass spectrometric peaks in profile mass
spectra.
PepNovoAdapter -- Adapter to PepNovo supporting all PepNovo command line
parameters. The results are converted from the PepNovo text outfile format
into the idXML format.
PeptideIndexer -- Refreshes the protein references for all peptide hits.
PercolatorAdapter -- Facilitate input to Percolator and reintegrate.
PhosphoScoring -- Scores potential phosphorylation sites in order to
localize the most probable sites.
PrecursorIonSelector -- PrecursorIonSelector.
PrecursorMassCorrector -- Corrects the precursor entries of MS/MS
spectra, by using MS1 information.
ProteinInference -- Protein inference based on an aggregation of the
scores of the identified peptides.
ProteinQuantifier -- Compute peptide and protein abundances.
ProteinResolver -- protein inference.
ProteomicsLFQ -- A standard proteomics LFQ pipeline.
QCCalculator -- Calculates basic quality parameters from MS experiments
and subsequent analysis data as identification or feature detection.
QCEmbedder -- Attaches a table or an image to a given qc parameter.
QCExporter -- Will extract several qp from several run/sets in a tabular
format.
QCExtractor -- Extracts a table attachment to a given qc parameter.
QCImporter -- Imports tables with quality control parameters into qcml
files.
QCMerger -- Merges two qcml files together.
QCShrinker -- This application is used to remove the verbose table
attachments from a qcml file that are not needed anymore, e.g. for a final
report.
QualityControl -- Computes various QC metrics from many possible input
files (only the consensusXML is required). The more optional files you
provide, the more metrics you get.
RNADigestor -- Digests an RNA sequence database in-silico.
RNAMassCalculator -- Calculates masses, mass-to-charge ratios and sum
formulas of RNA sequences.
RNPxlSearch -- Annotate RNA/DNA-peptide cross-links in MS/MS spectra.
RNPxlXICFilter -- Remove MS2 spectra from treatment based on the fold
change between control and treatment.
RTEvaluation -- Application that evaluates TPs (true positives), TNs,
FPs, and FNs for an idXML file with predicted RTs.
RTModel -- Trains a model for the retention time prediction of peptides
from a training set.
RTPredict -- Predicts retention times for peptides using a model trained
by RTModel.
Resampler -- Transforms an LC/MS map into a resampled map or a PNG image.
SeedListGenerator -- Generates seed lists for feature detection.
SemanticValidator -- SemanticValidator for semantically validating
certain XML files.
SequenceCoverageCalculator -- Prints information about idXML files.
SimpleSearchEngine -- Annotates MS/MS spectra using SimpleSearchEngine.
SiriusAdapter -- Tool for metabolite identification using single and
tandem mass spectrometry.
SpecLibCreator -- Creates an MSP formatted spectral library.
SpecLibSearcher -- Identifies peptide MS/MS spectra by spectral matching
with a searchable spectral library.
SpectraFilterBernNorm -- Applies thresholdfilter to peak spectra.
SpectraFilterMarkerMower -- Applies thresholdfilter to peak spectra.
SpectraFilterNLargest -- Applies thresholdfilter to peak spectra.
SpectraFilterNormalizer -- Normalizes intensity of peak spectra.
SpectraFilterParentPeakMower -- Applies thresholdfilter to peak spectra.
SpectraFilterScaler -- Applies thresholdfilter to peak spectra.
SpectraFilterSqrtMower -- Applies thresholdfilter to peak spectra.
SpectraFilterThresholdMower -- Applies thresholdfilter to peak spectra.
SpectraFilterWindowMower -- Applies thresholdfilter to peak spectra.
SpectraMerger -- Merges spectra (each MS level separately), increasing
S/N ratios.
SpectraSTSearchAdapter -- Interface to the SEARCH Mode of the SpectraST
executable.
StaticModification -- Applies a set of modifications to all PeptideIDs in
an idXML file.
SvmTheoreticalSpectrumGeneratorTrainer -- Trainer for SVM models as input
for SvmTheoreticalSpectrumGenerator.
SwathWizard -- An assistant for Swath-Analysis.
TICCalculator -- Calculates the TIC from a mass spectrometric raw file
(useful for benchmarking).
TOFCalibration -- Applies time of flight calibration.
TOPPAS -- An assistant for GUI-driven TOPP workflow design.
TOPPView -- A viewer for mass spectrometry data.
TargetedFileConverter -- Converts different transition files for targeted
proteomics / metabolomics analysis.
TextExporter -- Exports various XML formats to a text file.
TransformationEvaluation -- Applies a transformation to a range of
values.
XFDR -- Calculates false discovery rate estimates on crosslink
identifications.
XMLValidator -- Validates XML files against an XSD schema.
XTandemAdapter -- Annotates MS/MS spectra using X! Tandem.
Marc Sturm, Andreas Bertsch, Clemens Gröpl, Andreas Hildebrandt, Rene
Hussong, Eva Lange, Nico Pfeifer, Ole Schulz-Trieglaff, Alexandra Zerck, Knut
Reinert, and Oliver Kohlbacher (2008) OpenMS – an Open-Source Software
Framework for Mass Spectrometry.
BMC Bioinformatics, 9:163.
doi:10.1186/1471-2105-9-163.
libopenms(3),
openms-common(7),
openms(7),
openms-doc(7).
The program is documented fully in the
Tutorials, that are packaged in
openms-doc.
This manual page was written by Filippo Rusconi <
[email protected]>.
Permission is granted to copy, distribute and/or modify this document under
the terms of the GNU General Public License, Version 3, published by the Free
Software Foundation.
On a Debian system the complete text of the GNU General Public License version
3 can be found in the file `
/usr/share/common-licenses/GPL-3'.