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BRAIN (version 1.18.0)

Baffling Recursive Algorithm for Isotope distributioN calculations

Description

Package for calculating aggregated isotopic distribution and exact center-masses for chemical substances (in this version composed of C, H, N, O and S). This is an implementation of the BRAIN algorithm described in the paper by J. Claesen, P. Dittwald, T. Burzykowski and D. Valkenborg.

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Version

Version

1.18.0

License

GPL-2

Maintainer

Piotr Dittwald

Last Published

February 15th, 2017

Functions in BRAIN (1.18.0)

calculateMonoisotopicMass

Function computing theoretical monoisotopic masses.

calculateAverageMass

Function computing theoretical average masses.

getAtomsFromSeq

Function computing an atomic composition from amono acid sequence.

Function computing probabilities of aggregated isotopic variants and their center-masses using BRAIN algorithm.

calculateIsotopicProbabilities

Function computing probabilities of aggregated isotopic variants using BRAIN algorithm.

calculateNrPeaks

Function computing heuristically the required number of consecutive aggregated isotopic variants.

Implementation of BRAIN (Baffling Recursive Algorithm for Isotope distributioN calculations)