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RSC Publishing Releases "Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation"

The authoritative text on Computer Assisted Structure Elucidation (CASE) by leading experts is now available. The book provides an understanding of the core principles, challenges, and insights into modern CASE systems and includes a large number of examples that highlight the applications of CASE towards the elucidation of complex natural product structures.

Toronto, Canada (January, 1, 2012)—Two years in the making, "Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation" (New Developments in NMR) arrives as the comprehensive text for Computer Assisted Structure Elucidation (CASE) systems. CASE systems are powerful software applications capable of outperforming human data interpretation in terms of both speed and reliability. They combine software algorithms with tools for molecular structure elucidation using spectroscopic data.

The book describes the principles on which CASE systems are based and concisely explains the algorithmic concepts behind the programs. It puts the technique in the context of its origins and describes the challenges that have been overcome to produce modern CASE systems. Readers will gain a firm grounding in the fundamentals of CASE, an understanding of the challenges associated with algorithms, and an appreciation of the underlying technologies used such as NMR prediction and structure verification. Scientists who have never used CASE systems before will find all the information necessary to master this new and very effective approach. Those with some experience will benefit from details on the latest developments.

Co-author Dr. Mikhail Elyashberg states, "We expect that in the near future, software applications devoted to CASE will become versatile, and ultimately indispensable tools for NMR spectroscopists not only for routine structure elucidation but also for the determination of the most probable relative stereochemistry of natural products.

"We also believe that the teaching of CASE methods in universities will help a new generation of chemists to work more efficiently. We believe that in the future CASE software will become a common tool for NMR Spectroscopists much like the software that an integral part of X-ray Crystallography today."

The book is part of the RSC series "New Developments in NMR". PDF copies of the front matter (Table of Contents, Foreword, Preface, etc.) as well as Chapter 1 of the book are available for free at

About the Authors

Prof. Dr. Mikhail Elyashberg is one of the scientists whose works were among pioneering publications devoted to CASE creation. Under his leadership, several generations of expert systems were developed, including the first commercially available expert system (Bruker's X-PERT) in 1996. Prof. Elyashberg has been a leading specialist in molecular spectroscopy in the Moscow Division of Advanced Chemistry Development and one of the key authors of the powerful ACD/Structure Elucidator system.

Dr. Antony J. Williams is the Vice President of Strategic Development, Royal Society of Chemistry and former Chief Scientific Officer at Advanced Chemistry Development, Inc. Focusing on technical development, Dr. Williams had the opportunity to work with some of the best intellect in the industry, both inside and outside the company, to develop some of the leading software tools in the marketplace.

Dr. Kirill Blinov is the Lead Software Development Specialist for ACD/Structure Elucidator at ACD/Labs. He joined ACD/Labs in 1997 and is an expert in data-processing and algorithmic development for NMR-based structure elucidation and nmr prediction.

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