Applications of prediction and spectral management tools for nuclear magnetic resonance from a combinatorial plate

Antony J. WIlliams
Pittcon'99, Orlando, Florida March 10th 1999

Tubeless NMR is quickly becoming the method of choice for the application of the Nuclear Magnetic Resonance technique to the analysis of combinatorial libraries. The routine acquisition of large amounts of spectral 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 facile manner. The development of software to allow the databasing of NMR spectral curves associated with molecular structures, and the application of NMR prediction algorithms to allow comparison of experimental and predicted spectra has been attempted. Software is now available which allows the user to access and process NMR data directly from the spectrometer and display in a 96 well plate format. The spectral curves generated can be stored directly in a database and associated with chemical structures and user definable textual data fields. Since the chemist can often offer suggestions for the structures expected for each vial on the plate it would be appropriate to attempt to relate the experimental spectra to those predicted for the structure. 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. An analysis for matching experimental and predicted spectra can be performed based on the differences in shifts and integrals between the spectra. This talk will give an overview of these software capabilities for dealing with Combinatorial analytical data.

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