Structure Elucidator:  A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments

• Published in: Journal of Chemical Information and Computer Sciences 2004-05, Vol.44 (3), p.771-792
• Main Authors: Elyashberg, Mikhail E, Blinov, Kirill A, Williams, Antony J, Molodtsov, Sergey G, Martin, Gary E, Martirosian, Eduard R
• Format: Article
• Language: English
• ISSN: 0095-2338; 1549-960X
• DOI: 10.1021/ci0341060

StrucEluc is an expert system that allows the computer-assisted elucidation of chemical structures based on the inputs of a series of spectral data including 1D and 2D NMR and mass spectra. The system has been enabled to allow a chemist to utilize fragments stored in a fragment database as well as user-defined fragments submitted by the chemist in the structure elucidation process. The association of fragments in this way has been shown to dramatically speed up the process of structure generation from 2D NMR data and has helped to minimize or eliminate the need for user intervention thereby further enabling the vision of automated elucidation. The use of fragments has frequently transformed very difficult 2D NMR elucidation challenges into easily solvable tasks. A strategy to utilize molecular fragments has been developed and optimized based on specific challenging examples. This strategy will be described here using real world examples. Experience gained by solving more than 150 structure elucidation problems from a variety of literature sources is also reviewed in this work.