26 - 28 September, 2000. Princeton, NJ, USA, Chemical and Pharmaceutical Structure Analysis - 2000 "Techniques and Trends for High Throughput Analysis"

Spectroscopy Management and Prediction Tools for the Screening of Combinatorial Library Analytical Data

Antony Williams

Abstract

Both MS and NMR have become common tools for the analytical screening of spectral data from combinatorial libraries. Though MS tools have experienced significant software development for breaking through the data analysis bottleneck, little effort has occurred in NMR above and beyond standard processing. 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. This talk will give an overview of this approach and similar approaches being taken in MS.

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