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IsoSpecR
View on CRAN: Click
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Download and install IsoSpecR package within the R console
Install from CRAN:
install.packages("IsoSpecR")
Install from Github:
library("remotes")
install_github("cran/IsoSpecR") Install by package version:
library("remotes")
install_version("IsoSpecR", "2.3.3") Attach the package and use:
library("IsoSpecR")
Maintained by
Matteo Lacki
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All associated links for this package
First Published: 2016-08-26
Latest Update: 2020-10-31
Description:
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. See: Lacki, Valkenborg, Startek (2020)
and Lacki, Startek, Valkenborg, Gambin (2017)
for the description of the algorithms used.
How to cite:
Matteo Lacki (2016). IsoSpecR: The IsoSpec Algorithm. R package version 2.3.3, https://cran.r-project.org/web/packages/IsoSpecR. Accessed 26 Jun. 2026.
Previous versions and publish date:
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imports, suggests or enhances
Complete documentation for IsoSpecR
Functions, R codes and Examples using
the IsoSpecR R package
Some associated functions: IsoSpecify . custom_isotopes_example . isotopicData .
Some associated R codes: IsoSpecR.R . RcppExports.R . add_custom_isotopes.R . data_description.R . Full IsoSpecR package functions and examples
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