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A parallelized molecular collision cross section package with optimized accuracy and efficiency.

Christian Ieritano1, Jeff Crouse, J Larry Campbell

  • 1Department of Chemistry, University of Waterloo, 200 University Avenue West, Waterloo, Ontario N2L 3G1, Canada. shopkins@uwaterloo.ca.

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This study introduces MobCal-MPI, a faster method for calculating ion collision cross sections (CCS) using parallel computing. This tool improves structural analysis in mass spectrometry and complex mixture characterization.

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Area of Science:

  • Analytical Chemistry
  • Computational Chemistry
  • Structural Biology

Background:

  • Ion mobility spectrometry coupled with mass spectrometry (IM-MS) is crucial for gas-phase ion structure elucidation.
  • Accurate calculation of ion collision cross sections (CCS) is essential for bridging theoretical modeling and experimental IM-MS data.
  • Existing methods for CCS calculation can be computationally intensive.

Purpose of the Study:

  • To develop and validate a refined methodology for calculating ion CCS using parallel computing.
  • To improve the accuracy and efficiency of CCS determination for structural studies.
  • To provide a foundation for facile CCS determination in complex chemical analyses.

Main Methods:

  • Developed MobCal-MPI, a parallel computing-based methodology for calculating ion CCS.
  • Utilized atom-specific parameters and tuned ion-nitrogen van der Waals potentials.
  • Calibrated and validated the methodology on a diverse set of 162 and 50 additional molecules, respectively.

Main Results:

  • Achieved a Root Mean Square Error (RMSE) of 2.60% for CCS calculations on a calibration set of 162 molecules (C, H, O, N, F, P, S, Cl, Br, I).
  • External validation on 50 additional compounds yielded an RMSE of 2.31%.
  • MobCal-MPI demonstrated up to 64-fold speedups compared to traditional calculation packages.

Conclusions:

  • MobCal-MPI offers an accurate and significantly accelerated approach for calculating ion CCS.
  • The methodology's reliance on MMFF94 forcefield parameters allows extension to a wider range of atoms.
  • This work provides a robust foundation for the routine determination of molecular CCSs in various chemical and biological applications.