Prediction of the Response of a Photoionization Detector to a Complex Gaseous Mixture of Volatile Organic Compounds Produced by α-Pinene Oxidation.

ABSTRACT: Photoionization detectors (PIDs) are lightweight and respond in real time to the concentrations of volatile organic compounds (VOCs), making them suitable for environmental measurements on many platforms. However, the nonselective sensing mechanism of PIDs challenges data interpretation, particularly when exposed to the complex VOC mixtures prevalent in the Earth's atmosphere. Herein, two approaches to this challenge are investigated. In the first, quantum-chemistry calculations are used to estimate photoionization cross sections and ionization potentials of individual species. In the second, machine learning models are trained on these calculated values, as well as empirical PID response factors, and then used for prediction. For both approaches, the resulting information for individual s

SUBMITTER: Stewart MP 

PROVIDER: S-EPMC10592314 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature