Multidimensional NMR spectra are crucial for the structure elucidation of bio-organic compounds and the determination of the 3D liquid structure and dynamics of such compounds. Applications of these techniques range from the structure elucidation of proteins and other biologically active natural products to an understanding of the structure-function relationship through molecular modeling for the design of novel drugs. We have developed and patented automated NMR spectral analysis software. Varian Associates markets the 2D NMR analysis software world-wide under the trade name FRED (Full Reduction of Entire Datasets). Analysis of larger bio-molecules such as proteins or nucleic acid fragments over 10,000 Dalton require a spectral resolution that only 3D and 4D NMR spectra can provide. Our Phase I research program has demonstrated that the greatly improved analysis sensitivity, the accurate numerical signal descriptions, and the automation of the analysis process which our analysis technology provides become even more important for 3D and higher dimensional spectra. The goals for Phase II are to: . develop 3D & 4D analysis modules to be integrated in our commercially available analysis software, . extend our signal overlap correction algorithm to multidimensional spectra to obtain optimal analysis results in crowded spectral regions, and . combine the analysis technology with structure generation and molecular modeling software for the further automation of the NMR structure determination process.
The result of the proposed research will be a software package for the analysis of multidimensional NMR spectra capable of running on currently available NMR computer equipment. Each improvement in the information extraction from data collected on instruments with values averagng close to $1M each portends a major improvement in cost efficiency. This new analysis software should then be supplied to the end-user bundled with each NMR system software.
| 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 |
