Structural characterization of small molecular ions by ion mobility mass spectrometry in nitrogen drift gas: Improving the accuracy of trajectory method calculations

Jong Wha Lee, Hyun Hee L. Lee, Kimberly L. Davidson, Matthew F. Bush, Hugh I. Kim

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

The investigation of ion structures based on a combination of ion mobility mass spectrometry (IM-MS) experiments and theoretical collision cross section (CCS) calculations has become important to many fields of research. However, the accuracy of current CCS calculations for ions in nitrogen drift gas limits the information content of many experiments. In particular, few studies have evaluated and attempted to improve the theoretical tools for CCS calculation in nitrogen drift gas. In this study, based on high-quality experimental measurements and theoretical modeling, a comprehensive evaluation of various aspects of CCS calculations in nitrogen drift gas is performed. It is shown that the modification of the ion-nitrogen van der Waals (vdW) interaction potential enables accurate CCS predictions of 29 small ions with ca. 3% maximum relative error. The present method exhibits no apparent systematic bias with respect to ion CCS (size) and dipole moment, suggesting that the method adequately describes the long-range interactions between the ions and the buffer gas. However, the method shows limitations in reproducing experimental CCS at low temperatures (<150 K) and for macromolecular ions, and calculations for these cases should be complemented by CCS calculation methods in helium drift gas. This study presents an accurate and well-characterized CCS calculation method for ions in nitrogen drift gas that is expected to become an important tool for ion structural characterization and molecular identification. The experimental values reported here also provide a foundation for future studies aiming at developing more efficient computational tools.

Original languageEnglish
Pages (from-to)1786-1796
Number of pages11
JournalAnalyst
Volume143
Issue number8
DOIs
Publication statusPublished - 2018 Apr 21

Fingerprint

Mass spectrometry
Mass Spectrometry
Nitrogen
mass spectrometry
Gases
trajectory
Trajectories
Ions
cross section
collision
ion
nitrogen
gas
calculation method
Helium
Dipole moment
helium
Buffers
experiment
Experiments

ASJC Scopus subject areas

  • Analytical Chemistry
  • Biochemistry
  • Environmental Chemistry
  • Spectroscopy
  • Electrochemistry

Cite this

Structural characterization of small molecular ions by ion mobility mass spectrometry in nitrogen drift gas : Improving the accuracy of trajectory method calculations. / Lee, Jong Wha; Lee, Hyun Hee L.; Davidson, Kimberly L.; Bush, Matthew F.; Kim, Hugh I.

In: Analyst, Vol. 143, No. 8, 21.04.2018, p. 1786-1796.

Research output: Contribution to journalArticle

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