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On the performance of proton-transfer-reaction mass spectrometry for breath-relevant gas matrices

: Beauchamp, J.; Herbig, J.; Dunkl, J.; Singer, W.; Hansel, A.


Measurement Science and Technology 24 (2013), No.12, Art. 125003, 13 pp.
ISSN: 0957-0233
Journal Article
Fraunhofer IVV ()

The accuracy of quantitative volatile organic compound (VOC) detection by proton-transfer-reaction mass spectrometry (PTR-MS) is substantially enhanced if the instrument is calibrated. Although quantification of a compound is in principle possible by mathematical methods based on kinetic theory, the underlying picture can become complicated depending on the gas matrix, leading to error. A simple, reliable method to overcome this is to calibrate the instrument using standard gas mixtures containing VOCs at known concentrations, which enables the compound-dependent sensitivity of the instrument to be determined. A dynamic gas calibration unit was developed to generate variable but known quantities of selected standard compounds in a carrier gas of variable relative humidity (RH; up to 100% at 37 degrees C) and CO2 content (<= 10%(v)) to reflect the changing conditions of a breath-gas sample matrix. Besides individual compound sensitivities, calibration also yields the limits of detection and quantification of the experimental method. Extensive calibrations of PTR-MS with several breath-relevant compounds were made at varying RH and CO2. Gas matrix effects of several compounds were negligible when appropriate mass-dependent transmission correction and normalization to the primary ions (m/z 21 and m/z 37) were applied. Two compounds are discussed in particular, namely acetaldehyde, which interferes with a CO2-related background, and formaldehyde, which shows a nonlinear dependence on sample gas humidity.