Benchmark Comparison for a Multi-Processing Ion Mobility Calculator in the Free Molecular Regime

Vaibhav Shrivastav, Minal Nahin, Christopher J. Hogan, Carlos Larriba-Andaluz

Research output: Contribution to journalArticle

25 Scopus citations

Abstract

A benchmark comparison between two ion mobility and collision cross-section (CCS) calculators, MOBCAL and IMoS, is presented here as a standard to test the efficiency and performance of both programs. Utilizing 47 organic ions, results are in excellent agreement between IMoS and MOBCAL in He and N 2, when both programs use identical input parameters. Due to a more efficiently written algorithm and to its parallelization, IMoS is able to calculate the same CCS (within 1%) with a speed around two orders of magnitude faster than its MOBCAL counterpart when seven cores are used. Due to the high computational cost of MOBCAL in N 2 , reaching tens of thousands of seconds even for small ions, the comparison between IMoS and MOBCAL is stopped at 70 atoms. Large biomolecules (>10000 atoms) remain computationally expensive when IMoS is used in N 2 (even when employing 16 cores). Approximations such as diffuse trajectory methods (DHSS, TDHSS) with and without partial charges and projected area approximation corrections can be used to reduce the total computational time by several folds without hurting the accuracy of the solution. These latter methods can in principle be used with coarse-grained model structures and should yield acceptable CCS results.

Original languageEnglish (US)
Pages (from-to)1540-1551
Number of pages12
JournalJournal of the American Society for Mass Spectrometry
Volume28
Issue number8
DOIs
StatePublished - Aug 1 2017

Keywords

  • Benchmark
  • CCS
  • Collision cross-section
  • DHSS
  • EHSS
  • IMoS
  • MOBCAL
  • Mobility
  • Projection approximation
  • Spectrometry
  • TDHSS
  • Trajectory method

Fingerprint Dive into the research topics of 'Benchmark Comparison for a Multi-Processing Ion Mobility Calculator in the Free Molecular Regime'. Together they form a unique fingerprint.

  • Cite this