Work

Real‐Time Proton Transfer Reaction Mass Spectrometry for Pesticide Detection: A DFT‐Based Feasibility Evaluation

Year: 2025

Type: article

Abstract: ABSTRACT This feasibility study evaluates the application of proton transfer reaction mass spectrometry (PTR‐MS) for the online measurement of pesticides. Although PTR‐MS has established its efficacy in detecting volatile organic compounds, its potential for pesticide detection remains underexplored. DFT calculations were performed at the B3LYP/6‐311++G(d,p) level to predict essential molecular properties, including dipole moments, polarizabilities, proton affinities, and ionization energies. These calculations provided insights into the thermodynamics of ion–molecule reactions, revealing that most pesticides exhibit favorable ionization reactions with H3O+ and NO+, whereas NH4+ may present challenges for certain compounds like fenitrothion. Additionally, we calculated ion–molecule reaction rate constants, which facilitate quantification without prior standard calibration. This study lays the groundwork for the future development of real‐time pesticide residue monitoring techniques based on PTR‐MS, with potential application in food safety and environmental monitoring.

Source: Journal of Mass Spectrometry

DOI: 10.1002/jms.5163

Authors: Yuliang Huang, Tong Yang, Chunguang Xie, Ping Cheng

Institution: Shanghai University

Language: English

Topic: Mass Spectrometry Techniques and Applications

Subfield: Spectroscopy

Field: Chemistry

Domain: Physical Sciences

Open Access status: bronze

Funders: Shanghai Science and Technology Development Foundation, National Natural Science Foundation of China

Awards: G1646829957, G47957547, G5689996698