New NMR Techniques Exploiting the Filter Diagonalization Method

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Athan Shaka of the University of California, Irvine is supported by the Experimental Physical Chemistry Program to develop a new family of pulsed nuclear magnetic resonance (NMR) experiments that rely on a novel approach to extract information from multi-dimensional time signals. The filter diagonalization method (FDM) will be used as an alternative to the fast Fourier transform method to process raw time-domain NMR data. Using the FDM algorithm procedure, the following spectral parameters will be extracted: frequencies, linewidths, amplitudes, and phases. This approach is expected to lead to useful input for various assignment and structural refinement packages, and provide an opportunity to reformulate how many NMR experiments are carried out at the pulse sequence/data acquisition stage. Nuclear magnetic resonance spectroscopy is an analysis technique that is widely used by chemists and other scientists to derive structural information about molecules. Outcomes from development of this new NMR analysis method are expected to have impact across a wide range of chemical analysis problems, ranging from routine assignment of spectra from large combinatorial libraries of small molecules to enabling the structure determinations of large biologically relevant molecules.