McGill
Food Science Association
Student Research
Development of quantitative structure-retention relationships for the identification of unknown chemical substances migrating from food packaging
(Hamza Ahmed Chughtai, NSERC-USRA Summer 2019)
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A quantitative structure-retention relationship (QSRR) was successfully established to correlate the chromatographic retention time and molecular descriptors using 145 chemicals analyzed by HPLC-Q-ToF-MS. Based on a Random Forest algorithm, 4 non-linear QSRR models were built and validated both internally and externally. The best predictive model was then used for retention time prediction allowing the successful removal of false-positive identities and hence improving and accelerating the identification of unknown chemicals migrating from food packaging samples.
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Want to show off your research project from the summer? Send us an email at fsa.foodscience@mail.mcgill.ca with your name, year, major as well as a little blurb (200 words or less)
about your project and any photos you may have!