IsoSpecR: The IsoSpec Algorithm

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.

AuthorMateusz Krzysztof Łącki and Michał Startek
Date of publication2017-01-13 00:52:47
MaintainerMatteo Lacki <matteo.lacki@gmail.com>
LicenseBSD_2_clause + file LICENCE
Version1.0.3
http://matteolacki.github.io/IsoSpec/

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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

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