An efficient method to calculate the aggregated isotopic distribution and exact center-masses.

Journal of the American Society for Mass Spectrometry
Jürgen ClaesenDirk Valkenborg

Abstract

In this article, we present a computation- and memory-efficient method to calculate the probabilities of occurrence and exact center-masses of the aggregated isotopic distribution of a molecule. The method uses fundamental mathematical properties of polynomials given by the Newton-Girard theorem and Viete's formulae. The calculation is based on the atomic composition of the molecule and the natural abundances of the elemental isotopes in normal terrestrial matter. To evaluate the performance of the proposed method, which we named BRAIN, we compare it with the results obtained from five existing software packages (IsoPro, Mercury, Emass, NeutronCluster, and IsoDalton) for 10 biomolecules. Additionally, we compare the computed mass centers with the results obtained by calculating, and subsequently aggregating, the fine isotopic distribution for two of the exemplary biomolecules. The algorithm will be made available as a Bioconductor package in R, and is also available upon request.

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Citations

Aug 10, 2012·Analytical Chemistry·Jorge Fernandez-de-Cossio Diaz, Jorge Fernandez-de-Cossio
Nov 21, 2013·Journal of the American Society for Mass Spectrometry·Gelio AlvesYi-Kuo Yu
Feb 13, 2014·Journal of the American Society for Mass Spectrometry·Piotr Dittwald, Dirk Valkenborg
Jan 5, 2014·Journal of Proteomics·Fatemeh Zamanzad GhavidelDirk Valkenborg
Feb 19, 2015·Proteomics·Laurent GattoSebastian Gibb
Nov 22, 2014·EuPA Open Proteomics·Piotr DittwaldDirk Valkenborg
Aug 13, 2015·Journal of the American Society for Mass Spectrometry·Piotr DittwaldAnna Gambin
Mar 18, 2015·Journal of Pharmaceutical and Biomedical Analysis·Chang-Jiang-Sheng LaiE-Hu Liu
Jul 12, 2016·Analytical Chemistry·Marvin MeuselSebastian Böcker
Mar 5, 2013·Journal of Cheminformatics·Kerstin ScheubertSebastian Böcker
Mar 28, 2020·Journal of Applied Physiology·Benjamin F MillerKenneth Smith
Mar 5, 2021·Journal of Proteome Research·Rovshan G Sadygov
Dec 6, 2017·Journal of Proteome Research·Rovshan G Sadygov
May 6, 2015·Analytical Chemistry·David P A KilgourDavid R Goodlett
Dec 12, 2012·Analytical Chemistry·Amanda N ComeauLars Konermann

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