Collision Cross Section Calculations Using HPCCS

Methods Mol Biol. 2020:2084:297-310. doi: 10.1007/978-1-0716-0030-6_19.

Abstract

A technical overview of the High Performance Collision Cross Section (HPCCS) software for accurate and efficient calculations of collision cross sections for molecular ions ranging from small organic molecules to large protein complexes is presented. The program uses helium or nitrogen as buffer gas with considerable gains in computer time compared to publicly available codes under the Trajectory Method approximation. HPCCS is freely available under the Academic Use License at https://github.com/cepid-cces/hpccs .

Keywords: Collision cross section; HPCCS; Ion mobility; Mass spectrometry; Trajectory method.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Databases, Factual
  • Ion Mobility Spectrometry* / methods
  • Ions / analysis
  • Mass Spectrometry* / methods
  • Models, Theoretical
  • Organic Chemicals / analysis
  • Organic Chemicals / chemistry
  • Proteins / analysis
  • Proteins / chemistry
  • Software*
  • Web Browser

Substances

  • Ions
  • Organic Chemicals
  • Proteins