http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
Contemporary computer assisted approaches to molecular structure elucidation
1 online resource (xxii, 482 pages) : illustrations (some color)
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.
Foreword; Introduction;An Introduction to general CASE Principles; Axiomatic Approaches to Structure Elucidation; NMR Spectrum Prediction and Structure Confirmation; Knowledge bases and their application to CASE; Data processing, preparation and input; Generating Molecular Connectivities from Spectral Data; Approaches to Algorithmic Structure Generation; The Challenges of Non-Standard Spectral Responses; Algorithmic Determination of Relative Stereochemistry; Applications of CASE to real world examples; Applications of CASE systems to structure revision -- algorithms and humans, the need for synergistic collaboration; An Evaluation of the performance of modern CASE systems -- Structure Elucidator; Comparisons of Systematic CASE Systems Versus Traditional Approaches; A Vision of the Future of CASE Systems; Conclusions
Antony Williams, Mikhail Elyashberg and Kirill Blinov.
Includes bibliographical references and index.
Cambridge : Royal Society of Chemistry, 2012