Diophantine mass spectrometric structure analysis

An efficient methodology has been designed to facilitate the elucidation of chemical structures of compounds synthesized by chemists engaged in silico ne research-specifically as it pertains to the analyses of mixtures of orga nofunctionalized Si-containing compounds. By combining electrospray MS data , IR/NMR functional group data and Diophantine mathematical analysis, one c an obtain a materials balance of a particular chemical reaction without req uiring difficult/time-consuming separations. This approach has been applied successfully to the analysis of F-endblocked polydiphenylsiloxanes up to 3 000 Da and can be readily tailored for the structural elucidation of any or ganic compound. (C) 1999 American Society for Mass Spectrometry.