IsoSpecR: The IsoSpec Algorithm
Version 1.0.3

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
URL http://matteolacki.github.io/IsoSpec/
Package repositoryView on CRAN
InstallationInstall the latest version of this package by entering the following in R:
install.packages("IsoSpecR")

Popular man pages

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

All man pages Function index File listing

Man pages

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

Functions

Files

src
src/conf.h
src/Rinterface.cpp
src/misc.cpp
src/element_tables.cpp
src/isoSpec++.cpp
src/marginalTrek++.cpp
src/isoSpec++.h
src/operators.h
src/cwrapper.h
src/dirtyAllocator.h
src/lang.h
src/misc.h
src/isoMath.cpp
src/allocator.h
src/dirtyAllocator.cpp
src/cwrapper.cpp
src/isoMath.h
src/RcppExports.cpp
src/summator.h
src/allocator.cpp
src/element_tables.h
src/operators.cpp
src/marginalTrek++.h
NAMESPACE
data
data/isotopicData.rda
R
R/data_description.R
R/IsoSpecR.R
R/sysdata.rda
R/RcppExports.R
MD5
DESCRIPTION
LICENCE
man
man/isotopicData.Rd
man/IsoSpecify.Rd
IsoSpecR documentation built on May 20, 2017, 2:56 a.m.

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