Elaboration of Differential Mobility Spectrometry using Isomeric Ions and Computational Chemistry

Mass spectrometry is the analytical technique of choice for the identification of environmental contaminants,explosives, drugs and their metabolites. Hybrid instruments manufactured by AB SCIEX couple the emergingtechnology of differential mobility spectroscopy (DMS) with mass spectrometry to enhance these capabilities.The orthogonal technology of ion separation provided by DMS increases the selectivity of mass spectrometryand increases the range of scientific, environmental, pharmaceutical and clinical applications. In this project,researchers at Dalhousie University propose to work with AB SCIEX scientists to assess the utility andlimitations of the hybrid instruments to solve a challenging problem - the assignment of structures to gas-phaseions with charges located at multiple sites. Systematic structural variations of precursor molecules andhigh-level computational chemistry carried out at Dalhousie University will provide the detailed understandingof the behavior of gas-phase anions needed to support further novel applications of DMS mass spectrometry.