Multidimensional NMR spectra are the method of choice for determination of 3D liquid structure and dynamics of bio-organic compounds such as hydrocarbons, proteins, enzymes and DNA fragments. The currently required human interpretation of such data limits the complexity and number of compounds analyzable with these methods. The goals of the proposed research are to: (l) Improve the developed analysis software in the resolution of overlapping signals by complementing the currently used isolated-line- model with an overlap regression model. This permits the spectroscopist to reliably analyze signals close to the resolution limit of the spectrometer used and thereby increase the complexity of analyzable samples. (2) Extend the applicability of the automated analysis from detection of two-spin systems to arbitrary spin systems. Besides being able to analyze 2D INADEQUATE data of abundant nuclei (e.g., 1H, enriched 13C) this will extend the method to the analysis of general 2D spectra.
| Dunkel, Reinhard; Wu, Xinzi (2007) Identification of organic molecules from a structure database using proton and carbon NMR analysis results. J Magn Reson 188:97-110 |
