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BRAIN: A Universal Tool for High-Throughput Calculations of the Isotopic Distribution for Mass Spectrometry
journal contribution
posted on 2016-02-19, 22:11 authored by Piotr Dittwald, Jürgen Claesen, Tomasz Burzykowski, Dirk Valkenborg, Anna GambinThis Letter presents the R-package implementation of
the recently
introduced polynomial method for calculating the aggregated isotopic
distribution called BRAIN (Baffling Recursive Algorithm for Isotopic
distributioN calculations). The algorithm is simple, easy to understand,
highly accurate, fast, and memory-efficient. The method is based on
the application of the Newton-Girard theorem and Viète’s
formulae to the polynomial coding of different aggregated isotopic
variants. As a result, an elegant recursive equation is obtained for
computing the occurrence probabilities of consecutive aggregated isotopic
peaks. Additionally, the algorithm also allows calculating the center-masses
of the aggregated isotopic variants. We propose an implementation
which is suitable for high-throughput processing and easily customizable
for application in different areas of mass spectral data analyses.
A case study demonstrates how the R-package can be applied in the
context of protein research, but the software can be also used for
calculating the isotopic distribution in the context of lipidomics,
metabolomics, glycoscience, or even space exploration. More materials,
i.e., reference manual, vignette, and the package itself are available
at Bioconductor online (http://www.bioconductor.org/packages/release/bioc/html/BRAIN.html).