uu.seUppsala University Publications
Change search
ReferencesLink to record
Permanent link

Direct link
Bayesian deconvolution of mass and ion mobility spectra: from binary interactions to polydisperse ensembles.
Show others and affiliations
2015 (English)In: Analytical Chemistry, ISSN 0003-2700, E-ISSN 1520-6882, Vol. 87, no 8Article in journal (Refereed) Published
Abstract [en]

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 mobility-mass spectra with minimal user intervention. Incorporation of the charge-state distribution in the Bayesian prior probabilities provides separation of the m/z spectrum into its physical mass and charge components. We have evaluated our approach using systems of increasing complexity, enabling us to deduce lipid binding to membrane proteins, to probe the dynamics of subunit exchange reactions, and to characterize polydispersity in both protein assemblies and lipoprotein Nanodiscs. The general utility of our approach will greatly facilitate analysis of ion mobility and mass spectra.

Place, publisher, year, edition, pages
2015. Vol. 87, no 8
National Category
Analytical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-302813DOI: 10.1021/acs.analchem.5b00140PubMedID: 25799115OAI: oai:DiVA.org:uu-302813DiVA: diva2:967755
Available from: 2016-09-09 Created: 2016-09-09 Last updated: 2016-09-09

Open Access in DiVA

No full text

Other links

Publisher's full textPubMed
In the same journal
Analytical Chemistry
Analytical Chemistry

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

ReferencesLink to record
Permanent link

Direct link