This package implements BRAIN (Baffling Recursive Algorithm for Isotope distributioN calculations) is described in full details by Claesen et al. The algorithm uses an algebraic approach (Viete's formulas, Newton identities [Macd]) which is especially useful for large molecules due to its advantageous scaling properties. This version of the package provides functions for calculating the aggregated isotopic distribution and center-masses masses for each aggregated isotopic variant for chemical components built from carbon, hydrogen, oxygen, nitrogen and sulfur (e.g. peptides). The natural abundances and molecular masses for stable isotopes of C, H, N, O, S are taken from IUPAC 1997 [Rosm].
Function computing probabilities of aggregated isotopic variants for chemical components built from carbon, hydrogen, oxygen, nitrogen and sulfur (e.g. peptides).
Function computing the theoretical monoisotopic masses for chemical components composed of carbon, hydrogen, oxygen, nitrogen and sulfur (e.g. peptides).
Function computing probabilities of isotopic variants and their aggregated masses for chemical components composed of carbon, hydrogen, oxygen, nitrogen and sulfur (e.g. peptides). Additionally the function returns also the monoisotopic mass and the average mass of given chemical component.
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