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

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 ga...

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Bibliographic Details
Published in:Analyst (London) 2018-04, Vol.143 (8), p.1786-1796
Main Authors: Lee, Jong Wha, Lee, Hyun Hee L, Davidson, Kimberly L, Bush, Matthew F, Kim, Hugh I
Format: Article
Language:English
Subjects:
Accuracy
Collision dynamics
Computer programs
Dipole moments
Drift
Helium
Ionic mobility
Mass spectrometry
Molecular ions
Nitrogen
Scientific imaging
Spectroscopy
Structural analysis
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Summary: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 (
ISSN:0003-2654
1364-5528
DOI:10.1039/c8an00270c