Volatile sulfur compounds play a crucial role in the aroma profile of food and fermented beverages. We explore chemical-ionization mass spectrometry (CI-MS) ion-molecule reaction kinetics of commonly used reagent ions to a list of volatile organic sulfur compounds (VOSCs). We compute the rate coefficients of ion-molecule reactions, useful for the accurate identification and quantification of trace gases, using capture collision models based on the electric dipole moment and polarizability of the neutral VOSCs. To this aim, we evaluate molecular properties, such as the electric dipole moment, polarizability, proton affinity (PA), and ionization energy (IE) for each VOSC, by means of hybrid density functional theory (DFT) simulations. The PA and IE values are useful in the selection of appropriate reagent ions to be used in CI-MS. We thoroughly investigate collision rate coefficients at effective temperatures and internal energies, as relevant for highly energetic proton transfer reaction mass spectrometry (PTR-MS) drift tube conditions. The data provided will be valuable for the rapid quantification of VOSCs in food and fermented beverages

Bhatia, M.; Manini, N.; Biasioli, F.; Cappellin, L. (2022). Calculated rate coefficients between CI-MS reagent ions and organosulfur compounds causing food taints and off-flavours. INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 478: 116860. doi: 10.1016/j.ijms.2022.116860 handle: http://hdl.handle.net/10449/75014

Calculated rate coefficients between CI-MS reagent ions and organosulfur compounds causing food taints and off-flavours

Biasioli, Franco;Cappellin, Luca
Ultimo
2022-01-01

Abstract

Volatile sulfur compounds play a crucial role in the aroma profile of food and fermented beverages. We explore chemical-ionization mass spectrometry (CI-MS) ion-molecule reaction kinetics of commonly used reagent ions to a list of volatile organic sulfur compounds (VOSCs). We compute the rate coefficients of ion-molecule reactions, useful for the accurate identification and quantification of trace gases, using capture collision models based on the electric dipole moment and polarizability of the neutral VOSCs. To this aim, we evaluate molecular properties, such as the electric dipole moment, polarizability, proton affinity (PA), and ionization energy (IE) for each VOSC, by means of hybrid density functional theory (DFT) simulations. The PA and IE values are useful in the selection of appropriate reagent ions to be used in CI-MS. We thoroughly investigate collision rate coefficients at effective temperatures and internal energies, as relevant for highly energetic proton transfer reaction mass spectrometry (PTR-MS) drift tube conditions. The data provided will be valuable for the rapid quantification of VOSCs in food and fermented beverages
Settore CHIM/01 - CHIMICA ANALITICA
2022
Bhatia, M.; Manini, N.; Biasioli, F.; Cappellin, L. (2022). Calculated rate coefficients between CI-MS reagent ions and organosulfur compounds causing food taints and off-flavours. INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 478: 116860. doi: 10.1016/j.ijms.2022.116860 handle: http://hdl.handle.net/10449/75014
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10449/75014
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