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A ‘Spectroscopist’s Dream’ Captures the Imagination of Journal Readers


An article describing structure elucidation methods using NMR achieves status as one of the top 10 most accessed articles in the Journal of Cheminformatics.

Toronto, Canada (November 4, 2009) — An article entitled ’Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist’s dream’ written by scientists at Advanced Chemistry Development, Inc., (ACD/Labs), The Russian Academy of Sciences, and ChemZoo Inc., has become one of the Top 10 Most Accessed Articles on the Journal of Cheminformatics website. The article coincides with the 40th anniversary of the first published works dealing with the creation of algorithms for computer-assisted structure elucidation (CASE).

The article aims to illustrate that CASE systems are finally approaching the goal of fully automated structure elucidation—a spectroscopist’s dream come true—and describes the main principles of CASE systems along with some of the challenges encountered in developing an effective system. The expert system, ACD/Structure Elucidator, using 2D NMR data is used to illustrate the principles of a modern CASE system.

CASE has traditionally attempted to employ a variety of types of analytical spectra to elucidate chemical structure including 1H and 13C NMR, IR, and UV, but without significant success. Only in the past two decades, with the increased availability and use of 2D NMR, has development of expert systems based on 2D NMR been possible.

The abstract and full article text is available on the Journal of Cheminformatics website.

For more information about ACD/Structure Elucidator software, visit our website.

About Advanced Chemistry Development

Advanced Chemistry Development, Inc., (ACD/Labs) develops desktop and enterprise software solutions for chemical, biochemical, and pharmaceutical R&D. Our expertise lies in vendor-neutral spectroscopic data processing and prediction, physicochemical and ADMET property prediction, analytical knowledge management, interactive reporting, and integrating analytical data with chemical structures to help protect and leverage valuable research knowledge.


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 chemical structure
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