Chemical structure elucidation in CAST/CNMR system

Abstract

A new chemical structure elucidator, called CAST/CNMR Structure Elucidator, has been developed. Since the new elucidator uses a structure-spectrum database, its capability depends on the quality and quantity of the database; however, the elucidator produces a correct structure if all fragments are included in the database. As is known, computer-assisted chemical structure elucidation (CASE) has been intensively studied since the first use of computers in chemistry in the 1960's. Nonetheless, there still remain challenges as to how to deal with large-scale databases that are being continuously updated and how to obtain candidate/correct structures as fast as possible. The new elucidator utilizes practically efficient graph algorithms, which in combination of the progress of computers provides a fast elucidation of chemical structures from an NMR spectrum. Its application to the analysis of organic compounds, e.g., structure revision, has been already started.