UniDecCD: Deconvolution of Charge Detection-Mass Spectrometry Data

Marius M. Kostelic, Ciara K. Zak, Yang Liu, Victor Shugui Chen, Zhuchun Wu, Jared Sivinski, Eli Chapman, Michael T. Marty

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

Native mass spectrometry (MS) has become a versatile tool for characterizing high-mass complexes and measuring biomolecular interactions. Native MS usually requires the resolution of different charge states produced by electrospray ionization to measure the mass, which is difficult for highly heterogeneous samples that have overlapping and unresolvable charge states. Charge detection-mass spectrometry (CD-MS) seeks to address this challenge by simultaneously measuring the charge andm/zfor isolated ions. However, CD-MS often shows uncertainty in the charge measurement that limits the resolution. To overcome this charge state uncertainty, we developed UniDecCD (UCD) software for computational deconvolution of CD-MS data, which significantly improves the resolution of CD-MS data. Here, we describe the UCD algorithm and demonstrate its ability to improve the CD-MS resolution of proteins, megadalton viral capsids, and heterogeneous nanodiscs made from natural lipid extracts. UCD provides a user-friendly interface that will increase the accessibility of CD-MS technology and provide a valuable new computational tool for CD-MS data analysis.

Original languageEnglish (US)
Pages (from-to)14722-14729
Number of pages8
JournalAnalytical Chemistry
Volume93
Issue number44
DOIs
StatePublished - Nov 9 2021

ASJC Scopus subject areas

  • Analytical Chemistry

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