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| - Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidationfrom 1D and 2D NMR Data and Molecular Fragments
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| - StrucEluc is an expert system that allows the computer-assisted elucidation of chemical structures based onthe inputs of a series of spectral data including 1D and 2D NMR and mass spectra. The system has beenenabled to allow a chemist to utilize fragments stored in a fragment database as well as user-defined fragmentssubmitted by the chemist in the structure elucidation process. The association of fragments in this way hasbeen shown to dramatically speed up the process of structure generation from 2D NMR data and has helpedto minimize or eliminate the need for user intervention thereby further enabling the vision of automatedelucidation. The use of fragments has frequently transformed very difficult 2D NMR elucidation challengesinto easily solvable tasks. A strategy to utilize molecular fragments has been developed and optimizedbased 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 literaturesources is also reviewed in this work.
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