Grant: Discovery Grants Program - Individual

Mass spectrometry (MS) is a cornerstone technique for chemical analysis. Forecasts project the global market to grow to $5.6 billion by 2025 with more than half of this growth coming from sales of ion mobility spectrometers, driven by the security and health sectors. My research program specializes in the chemistry and physics that underpins ion behaviour in dynamic clustering environments. Our work in this area has led to the development of several computational and experimental tools for probing the structures and properties of gas phase ionic clusters, including machine learning methods for determining cluster size and for correlating gas phase clustering behaviour with condensed phase properties (e.g., solubility). Here, I propose to explore the clustering environment of the DMS device more deeply, to develop new techniques for separating and quantifying analytes in complex mixtures, and to develop new methods for determining molecular properties.    We will: (1) develop a two-dimensional liquid chromatography and differential mobility spectrometer that is mated with a mass spectrometer, (2) explore non-reactive gases like CO2 as collision gas modifiers to protect weakly-bound analytes in energetic DMS environments, and (3) develop trapped ion photo-detachment spectroscopy for probing anionic species. Goal 1 will create a new tool for characterizing complex mixtures. Initial targets will be explosives, drugs of abuse, human metabolic biomarkers, and environmental contaminants. When device development and characterization is complete, we will engage established partners from the industrial, not-for-profit, and government sectors to mobilize the technology to the benefit of all Canadians. Machine learning will drive data acquisition and analysis. Goal 2 expands our recent work using solvent vapors to chemically modify the collision environment of DMS-MS instruments; doing so not only enhances ion mobility separation but can also protect fragile analytes from electric field-induced fragmentation in the device. By introducing non-reactive gases such as CO2, we will preserve fragile species such as nitro-explosives and acylcarnitines and enable their accurate quantification in complex mixtures. Goal 3 will employ our newly customized and globally-unique spectroscopy-enabled DMS-MS instrument to study mobility- and mass-selected anions. By introducing SF6 into the ion trap, we can capture nascent electrons and monitor the production of SF6- and SF5- when our tunable laser induces photo-detachment. This will allow us to unambiguously characterize anionic species, such as naphthenic acids isolated from oil sands processed water.    Ten highly qualified personnel (HQP) will be trained in these areas over the next five years. These HQP will have direct connections to end-users and will form strong relationships potential future employers. Importantly, their research will positively impact the environment, security, and health of all Canadians.