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  3. Deconvolution Of High-dimensional Ion Mobility Data Using Reversible-jump Markov Chain Monte Carlo.
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Jerome Riedel1,2, Marc Safferthal1,2, Gergo Peter Szekeres1,2

  • 1Freie Universität Berlin, Altensteinstraße 23A, Berlin 14195, Germany.

Analytical Chemistry
|February 26, 2026

View abstract on PubMed

Summary
This summary is machine-generated.

This study introduces a novel computational method for analyzing complex ion mobility data. The approach enhances the accuracy of collision cross section measurements and conformational analysis for biomolecules.

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Area of Science:

  • Analytical Chemistry
  • Computational Chemistry
  • Biophysical Chemistry

Background:

  • Deconvoluting multicomponent arrival time distributions is challenging due to high dimensionality.
  • Robust global optimization is essential for automated analysis of arrival time distributions in collision cross section extraction and population analysis.

Purpose of the Study:

  • To develop a robust global optimizer for automated analysis of arrival time distributions.
  • To combine gas-phase ion transport theory with advanced computational techniques for deconvolution.
  • To enable accurate collision cross section extraction and population analysis.

Main Methods:

  • Integration of gas-phase ion transport theory with equi-energy sampling.
  • Application of Bayesian sequential partitioning and reversible-jump Markov chain Monte Carlo (RJMCMC).
  • Validation using synthetic and experimental drift tube ion mobility data.

    • Main Results:

    • Successful automatic determination of deconvolution solution probabilities and component numbers.
    • Accurate global deconvolution solutions and collision cross section determination.
    • Enabled tracking of conformational ensembles for cytochrome c and cross-platform annotation for glycan species.

    Conclusions:

    • The developed method provides a robust solution for deconvoluting complex arrival time distributions.
    • This approach advances automated analysis in ion mobility spectrometry, impacting biomolecular conformational studies and glycomics.
    • The strategy holds potential for standardized cross-platform collision cross section annotations.