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.


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install.packages("IsoSpecR")

2.0.1 by Matteo Lacki, 7 months ago


http://matteolacki.github.io/IsoSpec/


Browse source code at https://github.com/cran/IsoSpecR


Authors: Mateusz Krzysztof Lacki and Michal Startek


Documentation:   PDF Manual  


BSD_2_clause + file LICENCE license


Imports Rcpp

Suggests testthat

Linking to Rcpp

System requirements: C++14


See at CRAN