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BRAIN (Baffling Recursive Algorithm for Isotope distributioN calculations) is an R tool to compute aggregated isotopic distribution and exact center-masses for chemical substances and the probabilities of consecutive aggregated isotopic peaks in mass spectral data. The BRAIN algorithm currently computes for C, H, N, O, and S. The BRAIN algorithm uses the Newton-Girard theorem and Viète's formulae for the polynomial coding of variants of aggregated isotopes.
Proteomics; Proteomics experiment; Lipids; Metabolomics; Statistics and probability
Dittwald P, Claesen J, Burzykowski T, Valkenborg D, Gambin A "BRAIN: a universal tool for high-throughput calculations of the isotopic distribution for mass spectrometry." Anal. Chem. 2013; 85(4):1991-4 https://doi.org/10.1021/ac303439m
PMID: 23350948
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