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UniDecCD: Deconvolution of Charge Detection-Mass Spectrometry Data
Marius M Kostelic1, Ciara K Zak1, Yang Liu2
1Department of Chemistry and Biochemistry, University of Arizona, Tucson, Arizona 85721, United States.
Analytical Chemistry
|October 27, 2021
Summary
UniDecCD software enhances charge detection-mass spectrometry (CD-MS) resolution for complex biomolecules. This computational tool improves mass spectrometry analysis of proteins, viral capsids, and nanodiscs, overcoming charge state uncertainties.
Area of Science:
- Biophysical Chemistry
- Analytical Chemistry
- Structural Biology
Background:
- Native mass spectrometry (MS) is crucial for analyzing large biomolecular complexes and interactions.
- Resolving charge states in native MS is challenging for heterogeneous samples with overlapping signals.
- Charge detection-mass spectrometry (CD-MS) measures ion charge and m/z but faces charge measurement uncertainty.
Purpose of the Study:
- To develop computational software (UniDecCD) to deconvolve charge detection-mass spectrometry data.
- To improve the resolution of CD-MS analysis, particularly for heterogeneous and high-mass complexes.
- To provide a user-friendly tool for enhanced CD-MS data analysis.
Main Methods:
- Development of the UniDecCD (UCD) algorithm for computational deconvolution of CD-MS data.
- Application of UCD to analyze mass spectrometry data from proteins, megadalton viral capsids, and nanodiscs.
- Validation of UCD's ability to improve charge state resolution in CD-MS.
Main Results:
- UniDecCD significantly enhances the resolution of CD-MS data by addressing charge state uncertainty.
- Improved CD-MS resolution was demonstrated for diverse biological samples including proteins, viral capsids, and nanodiscs.
- The UCD software offers a user-friendly interface, increasing accessibility to advanced CD-MS analysis.
Conclusions:
- UniDecCD is an effective computational tool for improving CD-MS resolution and analyzing complex biological systems.
- The software overcomes limitations in charge state determination, enabling more accurate mass measurements.
- UCD represents a valuable advancement for mass spectrometry-based structural biology and biophysical characterization.
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