October 29 - November 3, 2000. Atlantic City Convention Center, New Jersey, USA, 39th annual Eastern Analytical Symposium & Exposition (EAS)

High Throughput Screening Software Tools for Analytical Spectroscopy

Antony Williams, Sergey Golotvin, Vitaly Lashin and Sergey Bakulin

High throughput screening by Mass Spectrometry and Tubeless NMR have become the techniques of choice for the analysis of combinatorial libraries. Coupling automation with flow NMR and MS technology now allows MS and NMR spectra to be acquired on materials populating a combinatorial plate in only a few hours. This 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. 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. The development of software to allow the databasing of MS and NMR spectral curves associated with molecular structures, and the application of both NMR and MS prediction algorithms to allow comparison of experimental and predicted spectra has been addressed and will be addressed here.