MULTIDIMENSIONAL ANALYSIS OF ENVIRONMENTAL SAMPLES: GAS CHROMATOGRAPHY/FOURIER TRANSFORM ION CYCLOTRON RESONANCE MASS SPECTROMETRY AND AB-INITIO CALCULATIONS

摘要

1. The multidimensional approach using GC/FT-ICR MS in conjunction with ab initio calculations allows characterization of DBPs at a high level of confidence. 2. Experimentally and theoretically determined thermochemical data (e.g., proton transfer reactions using ab initio calculations) can be used as complementary tools in GC/MS analyses. Using this additional analytical dimension enhances unknown identification and structural characterization; such approaches are particularly valuable when the conventional search libraries are unavailable for "true unknown" identification.