RECENT ADVANCES IN THE AUTOMATED STRUCTURE ELUCIDATION SYSTEM, CHEMICS - UTILIZATION OF 2-DIMENSIONAL NMR SPECTRAL INFORMATION AND DEVELOPMENT OF PERIPHERAL FUNCTIONS FOR EXAMINATION OF CANDIDATES

A program for applying two-dimensional NMR spectroscopic data from H-1 -C-13 COSY (one-bond C-H correlations)/H-1-H-1 COSY (three bond H-H co rrelations) and 2D-INADEQUATE (one-bond C-C correlations) experiments has been developed and introduced into CHEMICS. The main concepts empl oyed in this study consists of making a more accurate assignment of C- 13 and H-1 chemical shifts to carbons and hydrogens in the sample stru cture at the data analysis step in CHEMICS followed by the generation of more probable structures as candidates using C-13-C-13 and H-1-H-1 coupling information. The detailed algorithm are described. In additio n, current configuration of CHEMICS including peripheral functions for examination of candidates by mass and C-13-NMR spectral prediction an d the brief overview are described.