Integrating mass spectrometry and computational chemistry for suspect and non-targeted screening of industrial effluents

Thousands of chemical compounds are released into the environment as a result of human activity. While exposure to manufactured chemicals is concerning, the majority of such contaminants are not monitored by regulatory agencies and their environmental and human health impacts are unknown. The objective of this collaboration is to develop and evaluate state-of-the-art tools to identify chemical contaminants in our environment. Specifically, contaminant molecules will separated and detected using a technique called gas chromatography-atmospheric pressure ionization mass spectrometry. Identification is typically achieved by comparing the mass spectrum of a contaminant, i.e. its “chemical fingerprint”, with reference libraries. An approach using sophisticated data processing software and computer modelling will be developed to predict the appearance of a chemical’s fingerprint and aid in the identification of unknown contaminants. TO BE CONT’D

Faculty Supervisor:

Myrna Simpson


Sophia Schreckenbach


Waters Limited


Environmental sciences


Environmental industry




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