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.

Version: 1.0.3
Depends: R (≥ 3.0.0)
Imports: Rcpp (≥ 0.12.0)
LinkingTo: Rcpp
Published: 2017-01-13
Author: Mateusz Krzysztof Łącki and Michał Startek
Maintainer: Matteo Lacki <matteo.lacki at>
License: BSD_2_clause + file LICENCE
NeedsCompilation: yes
SystemRequirements: C++11
CRAN checks: IsoSpecR results


Reference manual: IsoSpecR.pdf
Package source: IsoSpecR_1.0.3.tar.gz
Windows binaries: r-devel:, r-release:, r-oldrel:
OS X El Capitan binaries: r-release: IsoSpecR_1.0.3.tgz
OS X Mavericks binaries: r-oldrel: IsoSpecR_1.0.3.tgz
Old sources: IsoSpecR archive


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