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Predictive modeling of positive mode IMS gas-phase ionization: is 2nd-order Møller-Plesset perturbation theory adequate?

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International Journal for Ion Mobility Spectrometry

Abstract

Low level ab initio Quantum Chemistry (QC) is shown to be a promising technique for predicting the relative ordering of a wide variety of potential analyte, dopant, and interferent molecules, by their proton affinities (PA). Computed PAs, using a single level of chemical theory, are summarized for 53 compounds and when compared to literature reference data have a mean unsigned error of ∼9.5 kJ/mol. Where applicable, multiple conformations of the protonated species were explored. In these cases, the Boltzmann weighted PA is reported. Finally, examples are shown in which QC modeling is used to predict potential fragmentation products initiated by the positive mode ionization.

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Notes

  1. Workshops are regularly given by Gaussian, Inc. (See http://www.gaussian.com) and by other groups/organizations on a more irregular basis. These educational workshops provide information about how to use these programs and QC methods in general.

  2. Note that the QCISD(T) method is not available in the GAMESS program package

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Acknowledgements

The authors wish to acknowledge partial funding from U.S. Department of Homeland Security contact HSHQDC-08-C-00110 and Dr. Angela Ervin (US DHS S&T).

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  1. ENSCO Inc., 4849 North Wickham Road, Melbourne, FL, 32940, USA

    Douglas S. Burns, Marshall G. Cory & Joseph L. Vasey

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  1. Douglas S. Burns
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  2. Marshall G. Cory
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  3. Joseph L. Vasey
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Correspondence to Douglas S. Burns.

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Burns, D.S., Cory, M.G. & Vasey, J.L. Predictive modeling of positive mode IMS gas-phase ionization: is 2nd-order Møller-Plesset perturbation theory adequate?. Int. J. Ion Mobil. Spec. 13, 73–82 (2010). https://doi.org/10.1007/s12127-010-0038-5

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