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IsoSpecR  

The IsoSpec Algorithm
View on CRAN: Click here


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
[Scholar Profile | Author Map]
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 04 Jun. 2026.
Previous versions and publish date:
1.0.1 (2016-09-01 18:28), 1.0.3 (2017-01-13 00:52), 1.0 (2016-08-26 20:35), 1.9.1 (2018-11-18 19:20), 1.9.2 (2019-01-21 23:50), 2.0.1 (2019-05-22 14:40), 2.1.0 (2020-05-27 15:20), 2.1.1 (2020-07-08 11:50), 2.1.2 (2020-07-15 00:50), 2.1.3 (2020-10-31 01:40)
Other packages that cited IsoSpecR R package
View IsoSpecR citation profile
Other R packages that IsoSpecR depends, 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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