Advanced molecular separations and data interpretation tools

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This research program focuses on improving the quantity and quality of information that can be gleaned from gas chromatographic (GC) analyses. GC and multidimensional GC are tools that are routinely used to separate, quantify, and identify small organic molecules (in silico expansion of our library using techniques for predicting properties based on molecular structures. The ultimate goal is the ability to draw a molecule and predict its behaviour in a given GC experiment. The marriage of these two aspects of the program will lead to an intelligent search algorithm to find important molecules in samples and postulate their molecular structures. This will be the first major advancement in this area of GC in decades. It will change how people use the technology. We will apply these methods to problems of identifying emerging designer steroids, identifying structures for synthetic cannabinoids, and detailed molecular characterization of petroleum samples. HQP will also study fundamentals of separation mechanisms and chemical reactions of some analytes with the GC column (which is supposed to separate molecules without undergoing a chemical reaction) as well as studies of the pyrolysis of household materials. The latter is in support of our ongoing work into automated tools for the detection of ignitable liquids in fire debris. Finally, assuming that an equipment grant is successful, we will also explore a new spectroscopic detector for GC.