What is it about?
The developers of CASE systems have been forced to overcome many obstacles hindering the development of a software application capable of drastically reducing the time and effort required to determine the structures of newly isolated organic compounds. Now that these systems are ready they can be used to check the quality of structure elucidation data reported in the literature.
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Why is it important?
Skilled scientists commonly elucidate structures incorrectly. Computers can have a symbiotic relationship with scientists to assist in ensuring that the elucidation process if unbiased and, often, more accurate. This articles analyzes a number of examples where the elucidation is challenged and then corrected using computer-assisted structure elucidation.
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This page is a summary of: Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems, Natural Product Reports, January 2010, Royal Society of Chemistry,
DOI: 10.1039/c002332a.
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Resources
BOOK: Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation
This book is the most detailed modern treatise available regarding Computer-Assisted Approaches to Structure Elucidation and was authored by myself and my colleagues from ACD/Labs
A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments
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
Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream
This article coincides with the 40 year anniversary of the first published works devoted to the creation of algorithms for computer-aided structure elucidation (CASE). The general principles on which CASE methods are based will be reviewed and the present state of the art in this field will be described using, as an example, the expert system Structure Elucidator.
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