CHARECTERIZATION OF UNKNOWN CHEMICALS: USING GAS CHROMATOGRAPHY/FOURIER TRANSFORM ION CYCLOTRON RESONANCE MASS SPECTROMETRY AND AB-INITIO CALCULATIONS

The major goal of this book was to combine modern mass spectral techniques and advanced ab-initio molecular orbital calculations for analytical characterization of complex sample mixtures. Multidimensional mass spectral techniques and theoretical molecular modeling approaches were developed to identify disinfection by-products (DBPs) that were present in drinking water samples from local sources. Analogous methodologies that utilized thermochemical analysis, including both experimental and theoretical calculations, were employed to improve analytical resolution and identify components of a complex petroleum mixture. In the process of developing these multidimensional methods, we were able to address challenges such as solvent contamination that are associated with identification of DBPs using conventional methods. Moreover, we were able to develop a complementary theoretical method that utilizes proton transfer (PT) energy profiles for proton affinity (PA) determinations.