Molecular origins of ion mobility spectra: towards artificial intelligence

摘要

During the last year, the principles and predictive tools for this analyzer have been advanced beyond the nominal understanding considered heretofore acceptable for specialized uses of IMS. The importance and need for these advances reside in the creation of automated intelligence (to minimize the need for human resources) and in the formation of tools for the identification of chemicals not previously characterized by IMS. In our findings, IMS spectra were found to arise from considerations both of proton affinities in the initial event of ion creation and of ion stabilities in the non-equilibrium, uni-polar drift region. Aliphatic amines were systematically explored and kinetic measurements were made on ion stabilities and used in modeling the origins of ion mobility spectra. Neural networks were used to explore an existing data base and results revealed hitherto unknown properties of ion mobility spectra. All the parameters necessary for successful completion of the research plan have been explored and instituted and the data base will be described.