Contemporary computer assisted approaches to molecular structure elucidation
By: Antony Williams, Mikhail Elyashberg and Kirill Blinov
Contributors: Elyashberg, Mikhail; Blinov, Kirill; Royal Society of Chemistry (Great Britain)
Series: New developments in NMR
Publisher: Royal Society of Chemistry
Published: 2011
Place of publication: Cambridge
Language: eng
Format: [electronic resource] /
ISBN-13: 9781849734578
Subjects: Molecular structure; Computer simulation
Other titles: RSC ebook collection.
Description: 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: Description based on print version record.