Quantitative ion mobility spectroscopy based on molecular collision rate theory

Research output: Contribution to journalArticle

Abstract

Atmospheric pressure chemical ionization and ion mobility spectrometry (IMS) have traditionally been viewed as a qualitative analytical technique for identifying specific chemicals in the atmosphere. This work employs a nonlinear model based on molecular collision rate theory for quantitative modeling of chemical analyte concentrations. The collision rate between any two molecules depends on the relative populations of each chemical species in the volume of air analyzed where most collisions between ions, or neutral molecules and ions, result in no charge transfer. The rate constants for formation of product ions and consumption of source ions are estimated using empirical data over a wide concentration range for several analytes and reagent gases. The rate constants are unique to the analyte and the reagent gas as well as the sensitivity of the particular IMS instrument and provide a quantitative model to relate the mobility peak amplitudes to the analyte concentration. The rate constants can also be normalized by the reaction ion consumption rate constant to remove the IMS instrument sensitivity and provide a qualitative metric for analyte identification independent of a particular IMS instrument. A quantitative example is given for an acetic acid plume measured by a hand-held IMS detector outdoors has the plume passes. The quantitative rate constants provide a reasonable basis for estimating analyte concentration from the ion mobility spectra over a wide range of analyte concentrations.

Original languageEnglish (US)
Pages (from-to)265-274
Number of pages10
JournalInternational Journal for Ion Mobility Spectrometry
Volume16
Issue number4
DOIs
StatePublished - Dec 1 2013

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Spectroscopy
Ions
Spectrometry
Rate constants
Gases
Molecules
Ion sources
Acetic Acid
Atmospheric pressure
Ionization
Charge transfer
Detectors
Air

All Science Journal Classification (ASJC) codes

  • Spectroscopy

Cite this

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abstract = "Atmospheric pressure chemical ionization and ion mobility spectrometry (IMS) have traditionally been viewed as a qualitative analytical technique for identifying specific chemicals in the atmosphere. This work employs a nonlinear model based on molecular collision rate theory for quantitative modeling of chemical analyte concentrations. The collision rate between any two molecules depends on the relative populations of each chemical species in the volume of air analyzed where most collisions between ions, or neutral molecules and ions, result in no charge transfer. The rate constants for formation of product ions and consumption of source ions are estimated using empirical data over a wide concentration range for several analytes and reagent gases. The rate constants are unique to the analyte and the reagent gas as well as the sensitivity of the particular IMS instrument and provide a quantitative model to relate the mobility peak amplitudes to the analyte concentration. The rate constants can also be normalized by the reaction ion consumption rate constant to remove the IMS instrument sensitivity and provide a qualitative metric for analyte identification independent of a particular IMS instrument. A quantitative example is given for an acetic acid plume measured by a hand-held IMS detector outdoors has the plume passes. The quantitative rate constants provide a reasonable basis for estimating analyte concentration from the ion mobility spectra over a wide range of analyte concentrations.",
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Quantitative ion mobility spectroscopy based on molecular collision rate theory. / Swanson, David Carl.

In: International Journal for Ion Mobility Spectrometry, Vol. 16, No. 4, 01.12.2013, p. 265-274.

Research output: Contribution to journalArticle

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