Reference number : GC-2017-Q3-00305, amendment number : , agreement type : G, recipient legal name : Hopkins, Scott (University of Waterloo), recipient country : CA, recipient province : nan, recipient city : Ontario, recipient postal code : nan, program name english : Collaborative Research and Development Grants - Project, program name french : Subventions de recherche et développement coopérative - projet, program purpose english : Differential Mobility Spectrometry, or DMS, is emerging as a power tool for use in a rapidly growing number_x000D_
and variety of applications involving ion detection and characterization. Analytical laboratories associated with_x000D_
the pharmaceutical industry, medical research, and environmental monitoring are all now employing DMS_x000D_
technology. DMS characterizes charged chemical species by their mobility through an inert gas under dynamic_x000D_
electric field conditions. Ions are separated based on their mass-to-charge ratios, their shapes, and how they_x000D_
interact with the gas in the collision cell. Instrument sensitivities are typically on the parts-per-billion to_x000D_
parts-per-trillion range. Recently, in collaboration with researchers at SCIEX, we demonstrated that dynamic_x000D_
clustering and de-clustering lies at the origin or the enhanced separation displayed by DMS in comparison with_x000D_
other separation techniques. Moreover, we have demonstrated that instrument conditions can be tuned such that_x000D_
the species being probed will exhibit either gas-phase or solution-phase properties, and that the clustering_x000D_
propensities of ions correlate strongly with their condensed phase properties. This work, which is conducted in_x000D_
partnership with SCIEX, will provide an unambiguous structural characterization of the molecular ions which_x000D_
are separated and isolated by DMS._x000D_
Here, we will characterize the DMS behaviour of a variety of compounds while simultaneously probing these_x000D_
species with high-resolution laser spectroscopy. These studies will also be supported by high-level quantum_x000D_
chemical calculations. The experimental and computational results that we obtain will be used to build a_x000D_
database to which we will apply machine learning. This work will provide a deep, fundamental description of_x000D_
the dynamic clustering environment in the DMS instrument, and will provide an unambiguous picture of the_x000D_
relationship between an ion's structure and its physicochemical properties in the gas- and condense-phases._x000D_
This information is critical for the development for DMS-based physicochemical properties assays., program purpose french : Differential Mobility Spectrometry, or DMS, is emerging as a power tool for use in a rapidly growing number_x000D_
and variety of applications involving ion detection and characterization. Analytical laboratories associated with_x000D_
the pharmaceutical industry, medical research, and environmental monitoring are all now employing DMS_x000D_
technology. DMS characterizes charged chemical species by their mobility through an inert gas under dynamic_x000D_
electric field conditions. Ions are separated based on their mass-to-charge ratios, their shapes, and how they_x000D_
interact with the gas in the collision cell. Instrument sensitivities are typically on the parts-per-billion to_x000D_
parts-per-trillion range. Recently, in collaboration with researchers at SCIEX, we demonstrated that dynamic_x000D_
clustering and de-clustering lies at the origin or the enhanced separation displayed by DMS in comparison with_x000D_
other separation techniques. Moreover, we have demonstrated that instrument conditions can be tuned such that_x000D_
the species being probed will exhibit either gas-phase or solution-phase properties, and that the clustering_x000D_
propensities of ions correlate strongly with their condensed phase properties. This work, which is conducted in_x000D_
partnership with SCIEX, will provide an unambiguous structural characterization of the molecular ions which_x000D_
are separated and isolated by DMS._x000D_
Here, we will characterize the DMS behaviour of a variety of compounds while simultaneously probing these_x000D_
species with high-resolution laser spectroscopy. These studies will also be supported by high-level quantum_x000D_
chemical calculations. The experimental and computational results that we obtain will be used to build a_x000D_
database to which we will apply machine learning. This work will provide a deep, fundamental description of_x000D_
the dynamic clustering environment in the DMS instrument, and will provide an unambiguous picture of the_x000D_
relationship between an ion's structure and its physicochemical properties in the gas- and condense-phases._x000D_
This information is critical for the development for DMS-based physicochemical properties assays., agreement title english : Structural characterization of ions using differential mobility spectrometry (DMS) and spectroscopy - implications for modeling the DMS process, agreement title french : Structural characterization of ions using differential mobility spectrometry (DMS) and spectroscopy - implications for modeling the DMS process, agreement number : CRDPJ, agreement value : 50000.0, agreement start date : 2017-12-13, agreement end date : nan, description english : nan, description french : nan, expected results english : nan, expected results french : nan, additional information english : Grant or Award spanning more than one fiscal year (2017-2018 to 2018-2019)., additional information french : Subvention ou bourse octroyée s'appliquant à plus d'un exercice financier (2017-2018 à 2018-2019)., owner organization : nserc-crsng, owner organization title : Natural Sciences and Engineering Research Council of Canada | Conseil de recherches en sciences naturelles et en génie du Canada