33. NMR PREDICTION SOFTWARE AND TUBELESS NMR - AN ANALYTICAL TOOL FOR SCREENING OF COMBINATORIAL LIBRARIES Antony Williams Dmitry Mityshev, Vladimir Shilay, Sergey Bakulin, 133 Richmond St. West Suite 605, Toronto, ON M5H 2L3 Canada.
Tubeless NMR is quickly becoming the method of choice for the application of the Nuclear Magnetic Resonance technique to the analysis of combinatorial libraries. This routine acquisition of large amounts ofspectral data can indeed increase the rate of throughput for such analyses but the technology can lead to an inordinate amount of data with no appropriate manner to track and database the information in a facilemanner. We have developed software to allow the databasing of NMR spectral curves associated with molecular structures, and the application previously developed H1 NMR prediction algorithms allow predicted spectra to be generated for each of the suggested structures and displayed on screen for direct visual comparison with the experimental spectra. A statistical analysis based on the differences in shifts between the experimental and predicted spectra is performed and the obtained values are then displayed using color coding to display ranges for the match factors.