Program

Poster Presentations

Day 3, June 12（Fri.）　　Room P (5F 501+502)

3P-18

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Theoretical Study on the Formation Process of Gas-Phase Organic Ions in Atmospheric Pressure Ionization Ion Mobility Spectrometry: Effects of Humidity and Coexisting Small Molecules

(¹UOsaka, ²Nara Women's Univ.)
^oTakae Takeuchi^1,2, Yukari Nakai¹, Sayaka Shinomoto¹, Ayano Matsuo²

Atmospheric pressure ion mobility spectrometry (IMS) is a promising technique for the analysis of microbial-derived volatile metabolites in the environment and for breath analysis. However, because sampling is performed in air, detected ions often form clusters of ions with water molecule(s) or other small molecules added, making spectral elucidation difficult. In this study, we calculate the optimized geometries and the Gibbs free energies of all ions that may be produced. Collisional cross sections (CCS) for all ions were calculated using the classical orbital method with the MOBCAL2019 program. The calculated CCS and drift times (Td) were compared with experimental values in air.

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