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A review of parametrized trajectory method-based chemical kinetics application to food and flavor analysis

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Abstract

Volatile organic compounds (VOCs) are considered crucial in determining the aroma and flavor profile of food and fermented beverages. Volatile compounds emitted from food carry invaluable information that can be used to detect subtle changes in food products and are viewed as an indicator of food quality. Chemical ionization-based direct-ionization mass spectrometry (DI-MS) techniques, which are prominently used in determining the concentration of an unknown mixture of compounds, for example, air, are reviewed. DI-MS techniques, such as proton transfer reaction mass spectrometry (PTR-MS) and selected ion flow tube mass spectrometry (SIFT-MS) offer real-time, rapid, high-sensitivity, and online analysis of VOCs. Accurate quantification of trace gases can be achieved without instrument calibration if we know the rate coefficients of ion-molecule reactions. The rate coefficients can be used to calculate the sensitivities of VOCs as detected by chemical ionization mass spectrometry (CI-MS) methods. The neutral molecule’s electric dipole moment and polarizability are essential input parameters to compute rates using parametrized trajectory model. An application for the calculation of rates is provided (GitHub: link) under elevated energy and temperature conditions, along with a database dedicated to physical and chemical properties of most exotic VOCs linked to food and alcoholic beverages.

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Acknowledgements

Financial support provided by the Fondazione Edmund Mach (Grant ADP, 2018) is highly valued.

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  1. QuantumSIMM, Kangra, Himachal Pradesh, 177105, India

    Manjeet Bhatia

  2. Dipartimento di Fisica, Università degli Studi di Milano, Via Celoria, 16, 20133, Milano, Italy

    Manjeet Bhatia

  3. Department of Food Quality and Nutrition, Research and Innovation Centre, Fondazione Edmund Mach, 38010, San Michele all’Adige, TN, Italy

    Manjeet Bhatia

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A CSV file containing data of all the parameters and python+tkinter code is provided and can be obtained from GitHub: link.

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Bhatia, M. A review of parametrized trajectory method-based chemical kinetics application to food and flavor analysis. Eur Food Res Technol 249, 1953–1968 (2023). https://doi.org/10.1007/s00217-023-04289-8

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