Handling of Highly Symmetric Molecules for Chemical Structure Elucidation in a CAST/CNMR System

Abstract

In chemical structure elucidation, symmetric structures sometimes need careful handling. In the course of the development of a system for NMR-based structure elucidation, we have developed a method for processing chemical structures with high symmetry by applying an efficient algorithm for graph inference. In the present letter, we describe the outline of the algorithm by taking bibenzyl as an example. The method has been implemented to CAST/ CNMR, a system for NMR-based structure/chemical shift prediction.

Database Independent Automated Structure Elucidation of Organic Molecules Based on IR, 1H NMR, 13C NMR, and MS Data

“…The idea of using computers to solve chemical structures from experimental spectroscopic data dates from the 1960s. , Over the past decades, by combining the techniques of chemistry and computer science, a number of structure elucidation systems have been developed, − accompanied by reports of constant improvements of known and developments of novel impressive algorithms. − The goal of such expert systems is to determine unknown molecular structures from experimental data with minimal human intervention. Although CASE (Computer Aided Structure Elucidation) programs are beginning to provide very good results in structure elucidation, they are still not entirely automated and usually a number of 2D in addition to the 1D NMR spectra must be provided .…”