ArticleJournal of mass spectrometry : JMS2026
An Automated Tool for Predicting Ion-Molecule Reaction Rates in CI-MS: Application to PCDDs and PCDFs.
Article in Journal of mass spectrometry : JMS, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Authors and funding
1 author.
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Abstract
Polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs) are persistent environmental pollutants that bioaccumulate through the food chain, posing serious health risks to humans and animals. Dioxins and Furans are persistent, ultra-trace semi-volatile organic compounds (SVOCs) characterized by exceptionally low vapor pressures. Their quantification using chemical ionization mass spectrometry (CI-MS) and gas chromatography mass spectrometry (GC-MS) critically depends on their intrinsic physicochemical properties. In this work, density functional theory (DFT) calculations were employed to determine key molecular parameters of analytical relevance, including proton affinity, ionization energy, dipole moment, and polarizability of the 20 most important PCDDs and PCDFs. Furthermore, rate coefficients for ion-molecule reactions with the reagent ions H
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