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Book Cover
Author Williams, Antony.

Title Contemporary computer assisted approaches to molecular structure elucidation / Antony Williams, Mikhail Elyashberg and Kirill Blinov
Published Cambridge : Royal Society of Chemistry, 2011
Online access available from:
Royal Society of Chemistry eBooks    View Resource Record  


Description 1 online resource (1 volume) : illustrations
Series New developments in NMR
New developments in NMR.
Summary Computer Assisted Structure Elucidation (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. This 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. It uses the authors' software development experience to discuss the present state-of-the-art and explains how the synergistic marrying of man and machine can provide superior results.Readers will gain a firm grounding in the fundamentals of CASE, an understanding of the challenges associated with algorithms, and an appreciation of the technologies underlying 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
Notes Online version of the print title
Mode of access: World Wide Web
System requirements: Internet connectivity, World Wide Web browser, and Adobe Acrobat
Subject Molecular structure -- Computer simulation.
Form Electronic book
Author Blinov, Kirill.
Elyashberg, Mikhail.
Royal Society of Chemistry (Great Britain)
ISBN 1849734577 (electronic bk.)
9781849734578 (electronic bk.)