50. A COMPREHENSIVE SOFTWARE SYSTEM FOR MANAGING NMR DATA. V.L. Shilay, D.F. Mitushev, A. A. Petrauskas, Advanced Chemistry Development Inc., 141 Adelaide St. West, Suite 1501, Toronto, Ontario, M5H 3L5, Canada.
Advanced Chemistry Development, Inc. has developed a comprehensive software system for managing NMR data. It includes the following: 1) importing raw FID NMR data from spectrometers, 2) data processing (FT, phasing, base line correction, peak picking), 3) converting to tables of fully assigned chemical shifts and coupling constants, 4) updating to a data base which can be searched according to substructure, formula, MW, chemical shifts and coupling constants, 5) accurate prediction of new spectra based on the previously accumulated experimental data, 6) Web-based Java applets and plug-ins allowing to access the system via company intranet. The purpose of this system is to provide a complete corporate solution for NMR collecting, interpreting, searching, predicting and exchanging - all fully automated and easily customizable.