Rdisop: Decomposition of Isotopic Patterns

Identification of metabolites using high precision mass spectrometry. MS Peaks are used to derive a ranked list of sum formulae, alternatively for a given sum formula the theoretical isotope distribution can be calculated to search in MS peak lists.

AuthorAnton Pervukhin <apervukh@minet.uni-jena.de>, Steffen Neumann <sneumann@ipb-halle.de>
Date of publicationNone
MaintainerSteffen Neumann <sneumann@ipb-halle.de>
LicenseGPL-2
Version1.34.0
https://github.com/sneumann/Rdisop

View on Bioconductor

Files in this package

Rdisop/ChangeLog
Rdisop/DESCRIPTION
Rdisop/INSTALL
Rdisop/NAMESPACE
Rdisop/R
Rdisop/R/Rdisop.R Rdisop/R/elements.R Rdisop/R/zzz.R
Rdisop/RcppSrc
Rdisop/build
Rdisop/build/vignette.rds
Rdisop/cleanup
Rdisop/inst
Rdisop/inst/CITATION
Rdisop/inst/doc
Rdisop/inst/doc/Rdisop.Rnw
Rdisop/inst/doc/Rdisop.pdf
Rdisop/inst/unitTests
Rdisop/inst/unitTests/Makefile
Rdisop/inst/unitTests/runit.addsub.R
Rdisop/inst/unitTests/runit.charges.R-disabled
Rdisop/inst/unitTests/runit.keggexamples.R
Rdisop/inst/unitTests/runit.limits.R
Rdisop/inst/unitTests/runit.monoisotopic.R
Rdisop/man
Rdisop/man/addMolecules.Rd Rdisop/man/decomposeMass.Rd Rdisop/man/getMolecule.Rd Rdisop/man/initializeCHNOPS.Rd
Rdisop/src
Rdisop/src/Makevars
Rdisop/src/Makevars.win
Rdisop/src/disop.cpp
Rdisop/src/imslib
Rdisop/src/imslib/CMakeLists.txt
Rdisop/src/imslib/CODING
Rdisop/src/imslib/Doxyfile
Rdisop/src/imslib/Makefile
Rdisop/src/imslib/Makefile.am
Rdisop/src/imslib/Makefile.in
Rdisop/src/imslib/README
Rdisop/src/imslib/TODO
Rdisop/src/imslib/acinclude.m4
Rdisop/src/imslib/aclocal.m4
Rdisop/src/imslib/autogen.sh
Rdisop/src/imslib/cmake
Rdisop/src/imslib/cmake/FindCppUnit.cmake
Rdisop/src/imslib/config
Rdisop/src/imslib/config.h
Rdisop/src/imslib/config.h.cmake
Rdisop/src/imslib/config.h.in
Rdisop/src/imslib/config.log
Rdisop/src/imslib/config.status
Rdisop/src/imslib/config/config.guess
Rdisop/src/imslib/config/config.sub
Rdisop/src/imslib/config/depcomp
Rdisop/src/imslib/config/install-sh
Rdisop/src/imslib/config/ltmain.sh
Rdisop/src/imslib/config/missing
Rdisop/src/imslib/config/mkinstalldirs
Rdisop/src/imslib/configure
Rdisop/src/imslib/configure.ac
Rdisop/src/imslib/doc
Rdisop/src/imslib/doc/imslib-doc.h
Rdisop/src/imslib/doc/imslib.css
Rdisop/src/imslib/examples
Rdisop/src/imslib/examples/peaklist.cpp
Rdisop/src/imslib/examples/stopwatch.cpp
Rdisop/src/imslib/imslib.ebuild
Rdisop/src/imslib/install-gentoo
Rdisop/src/imslib/install-official
Rdisop/src/imslib/libims.pc
Rdisop/src/imslib/libims.pc.cmake
Rdisop/src/imslib/libims.pc.in
Rdisop/src/imslib/libtool
Rdisop/src/imslib/libtool64
Rdisop/src/imslib/math.h.cmake
Rdisop/src/imslib/res
Rdisop/src/imslib/res/amino-acid-average.masses-frequencies
Rdisop/src/imslib/res/amino-acid-mono.masses-frequencies
Rdisop/src/imslib/res/atom-average.masses
Rdisop/src/imslib/res/atom-mono.masses
Rdisop/src/imslib/res/dna-average.masses
Rdisop/src/imslib/res/dna-mono.masses
Rdisop/src/imslib/src
Rdisop/src/imslib/src/CMakeLists.txt
Rdisop/src/imslib/src/ims
Rdisop/src/imslib/src/ims/alphabet.cpp
Rdisop/src/imslib/src/ims/alphabet.h
Rdisop/src/imslib/src/ims/base
Rdisop/src/imslib/src/ims/base/exception
Rdisop/src/imslib/src/ims/base/exception/exception.h
Rdisop/src/imslib/src/ims/base/exception/invalidargumentexception.h
Rdisop/src/imslib/src/ims/base/exception/ioexception.h
Rdisop/src/imslib/src/ims/base/exception/unknowncharacterexception.h
Rdisop/src/imslib/src/ims/base/parser
Rdisop/src/imslib/src/ims/base/parser/abstractmoleculesequenceparser.h
Rdisop/src/imslib/src/ims/base/parser/alphabetparser.h
Rdisop/src/imslib/src/ims/base/parser/alphabettextparser.cpp
Rdisop/src/imslib/src/ims/base/parser/alphabettextparser.h
Rdisop/src/imslib/src/ims/base/parser/distributedalphabetparser.h
Rdisop/src/imslib/src/ims/base/parser/distributedalphabettextparser.cpp
Rdisop/src/imslib/src/ims/base/parser/distributedalphabettextparser.h
Rdisop/src/imslib/src/ims/base/parser/keggligandcompoundsparser.cpp
Rdisop/src/imslib/src/ims/base/parser/keggligandcompoundsparser.h
Rdisop/src/imslib/src/ims/base/parser/massesparser.h
Rdisop/src/imslib/src/ims/base/parser/massestextparser.cpp
Rdisop/src/imslib/src/ims/base/parser/massestextparser.h
Rdisop/src/imslib/src/ims/base/parser/moleculeionchargemodificationparser.cpp
Rdisop/src/imslib/src/ims/base/parser/moleculeionchargemodificationparser.h
Rdisop/src/imslib/src/ims/base/parser/moleculesequenceparser.cpp
Rdisop/src/imslib/src/ims/base/parser/moleculesequenceparser.h
Rdisop/src/imslib/src/ims/base/parser/standardmoleculesequenceparser.cpp
Rdisop/src/imslib/src/ims/base/parser/standardmoleculesequenceparser.h
Rdisop/src/imslib/src/ims/calib
Rdisop/src/imslib/src/ims/calib/calibrator.h
Rdisop/src/imslib/src/ims/calib/geometriccalibrator.h
Rdisop/src/imslib/src/ims/calib/linearpointsetmatcher.cpp
Rdisop/src/imslib/src/ims/calib/linearpointsetmatcher.h
Rdisop/src/imslib/src/ims/calib/linepairstabber.cpp
Rdisop/src/imslib/src/ims/calib/linepairstabber.h
Rdisop/src/imslib/src/ims/calib/linestabbingcalibrator.h
Rdisop/src/imslib/src/ims/calib/lmsregressioncalibrator.h
Rdisop/src/imslib/src/ims/calib/matchmatrix.cpp
Rdisop/src/imslib/src/ims/calib/matchmatrix.h
Rdisop/src/imslib/src/ims/calib/pointsetmatchercalibrator.h
Rdisop/src/imslib/src/ims/characteralphabet.cpp
Rdisop/src/imslib/src/ims/characteralphabet.h
Rdisop/src/imslib/src/ims/chebyshevfitter.h
Rdisop/src/imslib/src/ims/composedelement.cpp
Rdisop/src/imslib/src/ims/composedelement.h
Rdisop/src/imslib/src/ims/decomp
Rdisop/src/imslib/src/ims/decomp/classicaldpmassdecomposer.h
Rdisop/src/imslib/src/ims/decomp/decomputils.h
Rdisop/src/imslib/src/ims/decomp/fastintegermassdecomposer.h
Rdisop/src/imslib/src/ims/decomp/integermassdecomposer.h
Rdisop/src/imslib/src/ims/decomp/massdecomposer.h
Rdisop/src/imslib/src/ims/decomp/realmassdecomposer.cpp
Rdisop/src/imslib/src/ims/decomp/realmassdecomposer.h
Rdisop/src/imslib/src/ims/decomp/residuetable.h
Rdisop/src/imslib/src/ims/decomp/twomassdecomposer.h
Rdisop/src/imslib/src/ims/decomp/twomassdecomposer2.h
Rdisop/src/imslib/src/ims/distributedalphabet.cpp
Rdisop/src/imslib/src/ims/distributedalphabet.h
Rdisop/src/imslib/src/ims/distributeddata.h
Rdisop/src/imslib/src/ims/distributionprobabilityscorer.cpp
Rdisop/src/imslib/src/ims/distributionprobabilityscorer.h
Rdisop/src/imslib/src/ims/element.cpp
Rdisop/src/imslib/src/ims/element.h
Rdisop/src/imslib/src/ims/elementsortcriteria.h
Rdisop/src/imslib/src/ims/fragmenter.h
Rdisop/src/imslib/src/ims/fragmentpeak.h
Rdisop/src/imslib/src/ims/functors
Rdisop/src/imslib/src/ims/functors/alphabetgetmass.h
Rdisop/src/imslib/src/ims/idsequence.h
Rdisop/src/imslib/src/ims/intensitypeak.h
Rdisop/src/imslib/src/ims/isotopedistribution.cpp
Rdisop/src/imslib/src/ims/isotopedistribution.h
Rdisop/src/imslib/src/ims/isotopespecies.cpp
Rdisop/src/imslib/src/ims/isotopespecies.h
Rdisop/src/imslib/src/ims/logger.h
Rdisop/src/imslib/src/ims/markovsequencegenerator.h
Rdisop/src/imslib/src/ims/massintensitypeak.h
Rdisop/src/imslib/src/ims/massintensitytofpeak.h
Rdisop/src/imslib/src/ims/masspeak.h
Rdisop/src/imslib/src/ims/masstofpeak.h
Rdisop/src/imslib/src/ims/modifier
Rdisop/src/imslib/src/ims/modifier/intensitynormalizermodifier.h
Rdisop/src/imslib/src/ims/modifier/massrangemodifier.h
Rdisop/src/imslib/src/ims/modifier/modifier.h
Rdisop/src/imslib/src/ims/modifier/multimodifier.h
Rdisop/src/imslib/src/ims/modifier/noisemodifier.h
Rdisop/src/imslib/src/ims/modifier/shiftmodifier.h
Rdisop/src/imslib/src/ims/modifier/sortmodifier.h
Rdisop/src/imslib/src/ims/modifier/unificationmodifier.h
Rdisop/src/imslib/src/ims/modifier/voidmodifier.h
Rdisop/src/imslib/src/ims/nitrogenrulefilter.cpp
Rdisop/src/imslib/src/ims/nitrogenrulefilter.h
Rdisop/src/imslib/src/ims/peakcompare.h
Rdisop/src/imslib/src/ims/peakequalby.h
Rdisop/src/imslib/src/ims/peakequalto.h
Rdisop/src/imslib/src/ims/peaklist.h
Rdisop/src/imslib/src/ims/peakpropertyiterator.h
Rdisop/src/imslib/src/ims/pmffragmenter.h
Rdisop/src/imslib/src/ims/randomsequencegenerator.h
Rdisop/src/imslib/src/ims/sequencegenerator.h
Rdisop/src/imslib/src/ims/tandemfragmenter.h
Rdisop/src/imslib/src/ims/tclap
Rdisop/src/imslib/src/ims/tclap/Arg.h
Rdisop/src/imslib/src/ims/tclap/ArgException.h
Rdisop/src/imslib/src/ims/tclap/CmdLine.h
Rdisop/src/imslib/src/ims/tclap/CmdLineInterface.h
Rdisop/src/imslib/src/ims/tclap/CmdLineOutput.h
Rdisop/src/imslib/src/ims/tclap/DocBookOutput.h
Rdisop/src/imslib/src/ims/tclap/HelpVisitor.h
Rdisop/src/imslib/src/ims/tclap/IgnoreRestVisitor.h
Rdisop/src/imslib/src/ims/tclap/MultiArg.h
Rdisop/src/imslib/src/ims/tclap/StdOutput.h
Rdisop/src/imslib/src/ims/tclap/SwitchArg.h
Rdisop/src/imslib/src/ims/tclap/UnlabeledMultiArg.h
Rdisop/src/imslib/src/ims/tclap/UnlabeledValueArg.h
Rdisop/src/imslib/src/ims/tclap/ValueArg.h
Rdisop/src/imslib/src/ims/tclap/VersionVisitor.h
Rdisop/src/imslib/src/ims/tclap/Visitor.h
Rdisop/src/imslib/src/ims/tclap/XorHandler.h
Rdisop/src/imslib/src/ims/tofpeak.h
Rdisop/src/imslib/src/ims/transformation.cpp
Rdisop/src/imslib/src/ims/transformation.h
Rdisop/src/imslib/src/ims/utils
Rdisop/src/imslib/src/ims/utils/compose_f_gx_hy_t.h
Rdisop/src/imslib/src/ims/utils/compose_f_gx_t.h
Rdisop/src/imslib/src/ims/utils/distribution.cpp
Rdisop/src/imslib/src/ims/utils/distribution.h
Rdisop/src/imslib/src/ims/utils/gcd.h
Rdisop/src/imslib/src/ims/utils/math.h
Rdisop/src/imslib/src/ims/utils/matrix.h
Rdisop/src/imslib/src/ims/utils/print.h
Rdisop/src/imslib/src/ims/utils/stopwatch.h
Rdisop/src/imslib/src/ims/weights.cpp
Rdisop/src/imslib/src/ims/weights.h
Rdisop/src/imslib/stamp-h1
Rdisop/src/imslib/tests
Rdisop/src/imslib/tests/alphabettest.cpp
Rdisop/src/imslib/tests/base
Rdisop/src/imslib/tests/base/parser
Rdisop/src/imslib/tests/base/parser/massestextparsertest.cpp
Rdisop/src/imslib/tests/base/parser/moleculesequenceparsertest.cpp
Rdisop/src/imslib/tests/calib
Rdisop/src/imslib/tests/calib/linearpointsetmatchertest.cpp
Rdisop/src/imslib/tests/calib/linepairstabbertest.cpp
Rdisop/src/imslib/tests/calib/matchmatrixtest.cpp
Rdisop/src/imslib/tests/chebyshevfittertest.cpp
Rdisop/src/imslib/tests/composedelementtest.cpp
Rdisop/src/imslib/tests/decomp
Rdisop/src/imslib/tests/decomp/integermassdecomposertest.cpp
Rdisop/src/imslib/tests/decomp/realmassdecomposertest.cpp
Rdisop/src/imslib/tests/decomp/twomassdecomposer2test.cpp
Rdisop/src/imslib/tests/distributedalphabettest.cpp
Rdisop/src/imslib/tests/distributionprobabilityscorertest.cpp
Rdisop/src/imslib/tests/elementtest.cpp
Rdisop/src/imslib/tests/exceptiontest.cpp
Rdisop/src/imslib/tests/fragmentpeaktest.cpp
Rdisop/src/imslib/tests/identitytransformationtest.cpp
Rdisop/src/imslib/tests/intensitypeaktest.cpp
Rdisop/src/imslib/tests/isotopedistributiontest.cpp
Rdisop/src/imslib/tests/isotopespeciestest.cpp
Rdisop/src/imslib/tests/lineartransformationtest.cpp
Rdisop/src/imslib/tests/markovsequencegeneratortest.cpp
Rdisop/src/imslib/tests/massintensitypeaktest.cpp
Rdisop/src/imslib/tests/massintensitytofpeaktest.cpp
Rdisop/src/imslib/tests/masspeaktest.cpp
Rdisop/src/imslib/tests/masstofpeaktest.cpp
Rdisop/src/imslib/tests/modifier
Rdisop/src/imslib/tests/modifier/intensitynormalizermodifiertest.cpp
Rdisop/src/imslib/tests/modifier/massrangemodifiertest.cpp
Rdisop/src/imslib/tests/modifier/multimodifiertest.cpp
Rdisop/src/imslib/tests/modifier/noisemodifiertest.cpp
Rdisop/src/imslib/tests/modifier/shiftmodifiertest.cpp
Rdisop/src/imslib/tests/modifier/sortmodifiertest.cpp
Rdisop/src/imslib/tests/modifier/unificationmodifiertest.cpp
Rdisop/src/imslib/tests/modifier/voidmodifiertest.cpp
Rdisop/src/imslib/tests/peaklisttest.cpp
Rdisop/src/imslib/tests/peakpropertyiteratortest.cpp
Rdisop/src/imslib/tests/pmffragmentertest.cpp
Rdisop/src/imslib/tests/polynomialtransformationtest.cpp
Rdisop/src/imslib/tests/randomsequencegeneratortest.cpp
Rdisop/src/imslib/tests/roundtest.cpp
Rdisop/src/imslib/tests/shifttransformationtest.cpp
Rdisop/src/imslib/tests/stopwatchtest.cpp
Rdisop/src/imslib/tests/tests.cpp
Rdisop/src/imslib/tests/tofpeaktest.cpp
Rdisop/src/imslib/tests/utils
Rdisop/src/imslib/tests/utils/log4cpp
Rdisop/src/imslib/tests/utils/log4cpp/log4cppappendertest.cpp
Rdisop/src/imslib/tests/utils/log4cpp/log4cppcategorytest.cpp
Rdisop/src/imslib/tests/weightstest.cpp
Rdisop/src/imslib/tools
Rdisop/src/imslib/tools/CMakeLists.txt
Rdisop/src/imslib/tools/decompcommandline.h
Rdisop/src/imslib/tools/decompvalidation.cpp
Rdisop/src/imslib/tools/eispectraanalysis.cpp
Rdisop/src/imslib/tools/elementalcompositions.cpp
Rdisop/src/imslib/tools/histogram.cpp
Rdisop/src/imslib/tools/imsdecomp.cpp
Rdisop/src/imslib/tools/imsfrag.cpp
Rdisop/src/imslib/tools/imsintdecomp.cpp
Rdisop/src/imslib/tools/keggruntimes.cpp
Rdisop/src/imslib/tools/numberdecompositions.cpp
Rdisop/src/imslib/tools/options.cpp
Rdisop/src/imslib/tools/options.h
Rdisop/src/imslib/tools/peaklistvalidation.cpp
Rdisop/src/imslib/tools/scoredecompositions.cpp
Rdisop/tests
Rdisop/tests/doRUnit.R
Rdisop/vignettes
Rdisop/vignettes/Make.file
Rdisop/vignettes/Rdisop.Rnw
Rdisop/vignettes/Rdisop.bib

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