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)
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.
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!