Paper Info
Title
Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments.
Abstract
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.
Year
DOI
Venue
2004
10.1021/ci0341060
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
Keywords
Field
DocType
structure elucidation,mass spectra,molecular structure,chemical structure,expert system
Molecule,Two-dimensional nuclear magnetic resonance spectroscopy,Computational chemistry,Expert system,Combinatorial chemistry,Theoretical computer science,Spectral data,Mathematics
Journal
Volume
Issue
ISSN
44
3
0095-2338
Citations 
PageRank 
References 
8
2.97
4
Authors
6
Name
Order
Citations
PageRank
Mikhail E. Elyashberg1239.02
Kirill A. Blinov22910.37
Antony J. Williams313120.30
Sergey G. Molodtsov4187.72
Gary E. Martin5177.63
Eduard R. Martirosian6103.40