Bayesian Deconvolution of Mass and Ion Mobility Spectra: From Binary Interactions to Polydisperse Ensembles

Marty, Michael T.; Baldwin, Andrew J.; Marklund, Erik G.; Hochberg, Georg; Benesch, Justin L. P.; Robinson, Carol V.

doi:10.1021/acs.analchem.5b00140

articleAnalytical ChemistryMar 23, 2015GREEN OA

Bayesian Deconvolution of Mass and Ion Mobility Spectra: From Binary Interactions to Polydisperse Ensembles

MTMichael T. Marty AJAndrew J. Baldwin EGErik G. Marklund GHGeorg Hochberg JLJustin L. P. Benesch

University of Oxford

PubMed

Indexed incrossrefpubmed

Abstract

Interpretation of mass spectra is challenging because they report a ratio of two physical quantities, mass and charge, which may each have multiple components that overlap in m/z. Previous approaches to disentangling the two have focused on peak assignment or fitting. However, the former struggle with complex spectra, and the latter are generally computationally intensive and may require substantial manual intervention. We propose a new data analysis approach that employs a Bayesian framework to separate the mass and charge dimensions. On the basis of this approach, we developed UniDec (Universal Deconvolution), software that provides a rapid, robust, and flexible deconvolution of mass spectra and ion…

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Topics & keywords

Topics

Keywords

Deconvolution
Chemistry
Mass spectrum
Spectral line
Statistical physics
Bayesian probability
Binary number
Ion

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