The Application Of NMR-based Statistical Total Correlation Spectroscopy (STOCSY)

Statistical Total Correlation Spectroscopy (STOCSY) takes advantage of the multicollinearity of the intensity variables in a set of 1H NMR spectra to generate a pseudo-two-dimensional NMR spectrum. In STOCSY, the signals exhibiting the highest correlations are usually derived from the same molecule. Since the correlations are statistical rather than physical, related metabolites deriving from common pathways or mechanisms also show high correlations with each other. In this thesis, STOCSY has been applied to two different experiments, respectively.1. STOCSY has been used to analyze the metabolites in rat kidney. A pseudo 2D spectroscopy has been achieved from a set of 1H HR-MAS NMR spectroscopy. It was found that STOCSY could aid to the assignment of substances in tissues, most of the correlations among resonances in the same metabolites could be seen clearly in the spectroscopy.2. In the pulsed-field-gradient NMR experiment (PFG NMR), the self-diffusion movement results in the attenuation of the resonances. Resonances from the same molecules will reduce at the same rate. Thereby, with statistical correlation analysis, a pseudo 2D spectroscopy named Molecular Total Correlation Spectroscopy (MTOCSY) can be established, it shows all the correlations within metabolites, and can be used to identify the metabolites in complex biofluids.