BRAIN

BRAIN (Baffling Recursive Algorithm for Isotopic distributioN calculations) is an R-package that implements a recently developed polynomial method for calculating aggregated isotopic distributions. The algorithm is simple, accurate, fast, and memory-efficient, making it suitable for high-throughput processing and customization across various fields such as proteomics, lipidomics, metabolomics, glycoscience, and space exploration.

The method applies the Newton-Girard theorem and Viète's formulae to the polynomial coding of different aggregated isotopic variants. It results in a recursive equation that computes the occurrence probabilities of consecutive aggregated isotopic peaks. Additionally, BRAIN can calculate the center masses of the aggregated isotopic variants.

Topic

Analytical chemistry;Proteomics;Proteomics experiment;Lipids;Metabolomics;Statistics and probability

Detail

  • Operation: Plotting;Isotopic distributions calculation;Statistical calculation

  • Software interface: Command-line user interface, Library

  • Language: R

  • License: GNU General Public License, version 2

  • Cost: Free

  • Version name: 1.50.0

  • Credit: The Polish National Science Center, the EU through the European Social Fund, the IAP Research Network P7/06 of the Belgian State (Belgian Science Policy), the bilateral FWO grant.

  • Input: Atomic occupancy [R file format], Protein sequence [R file format]

  • Output: Plot [JPG] [PNG]

  • Contact: Piotr Dittwald piotr.dittwald@mimuw.edu.pl

  • Collection: -

  • Maturity: Stable

Publications

  • BRAIN: a universal tool for high-throughput calculations of the isotopic distribution for mass spectrometry.
  • Dittwald P, et al. BRAIN: a universal tool for high-throughput calculations of the isotopic distribution for mass spectrometry. Anal Chem 2013; 85:1991-1994. doi: 10.1021/ac303439m
  • https://doi.org/10.1021/ac303439m
  • PMID: -
  • PMC: -

Download and documentation

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