IsoSpecR: An R Interface to the IsoSpec Algorithm

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IsoSpec is a fine structure calculator used for obtaining the most probable masses of a chemical compound given the frequencies of the composing isotopes and their masses. It finds the smallest set of isotopologues with a given probability. The probability is assumed to be that of the product of multinomial distributions, each corresponding to one particular element and parametrized by the frequencies of finding these elements in nature. These numbers are supplied by IUPAC - the International Union of Pure and Applied Chemistry.

Author
Mateusz Krzysztof Łącki and Michał Startek
Date of publication
2016-09-01 18:28:25
Maintainer
Matteo Lacki <matteo.lacki@gmail.com>
License
BSD_2_clause + file LICENCE
Version
1.0.1
URLs

View on CRAN

Man pages

IsoSpecify
Calculate the isotopic fine structure peaks.
isotopicData
Data on isotope masses, abundances and other.

Files in this package

IsoSpecR
IsoSpecR/src
IsoSpecR/src/conf.h
IsoSpecR/src/Rinterface.cpp
IsoSpecR/src/misc.cpp
IsoSpecR/src/element_tables.cpp
IsoSpecR/src/isoSpec++.cpp
IsoSpecR/src/marginalTrek++.cpp
IsoSpecR/src/isoSpec++.h
IsoSpecR/src/operators.h
IsoSpecR/src/cwrapper.h
IsoSpecR/src/dirtyAllocator.h
IsoSpecR/src/lang.h
IsoSpecR/src/misc.h
IsoSpecR/src/isoMath.cpp
IsoSpecR/src/allocator.h
IsoSpecR/src/dirtyAllocator.cpp
IsoSpecR/src/cwrapper.cpp
IsoSpecR/src/isoMath.h
IsoSpecR/src/RcppExports.cpp
IsoSpecR/src/summator.h
IsoSpecR/src/allocator.cpp
IsoSpecR/src/element_tables.h
IsoSpecR/src/operators.cpp
IsoSpecR/src/marginalTrek++.h
IsoSpecR/NAMESPACE
IsoSpecR/data
IsoSpecR/data/isotopicData.rda
IsoSpecR/R
IsoSpecR/R/data_description.R
IsoSpecR/R/IsoSpecR.R
IsoSpecR/R/sysdata.rda
IsoSpecR/R/RcppExports.R
IsoSpecR/MD5
IsoSpecR/DESCRIPTION
IsoSpecR/LICENCE
IsoSpecR/man
IsoSpecR/man/isotopicData.Rd
IsoSpecR/man/IsoSpecify.Rd