Review of “Contemporary computer-assisted approaches to molecular structure elucidation (new developments in NMR)” by Mikhail E Elyashberg, Antony Williams and Kirill Blinov
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Abstract
Book details
Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation (New
Developments in NMR) by Mikhail E Elyashberg, Antony Williams and Kirill Blinov. Edited
by William Price. RSC Publishing, 2012. ISBN: 978-1-84973-432-5; eISBN: 978-1-84973-457-8.
Computer-assisted structure elucidation (CASE) aims to provide users in chemistry,
molecular biology, or other areas dealing with structures of small molecules with
suggestions on the structural identity of molecules based on spectroscopic, chromatographic
and other boundary information. With "Contemporary computer-assisted approaches to
molecular structure elucidation", Mikhail Elyashberg, Antony Williams and Kirill Blinov,
all world-renowned experts on the topic, have recently written a normative standard
text-book on the topic. Published by RSC publishing in 2012 and on 481 pages, the
book provides a comprehensive overview on computer-assisted structure elucidation.
The book is divided into three parts comprised of overall 14 chapters.
Part I lays out the fundamentals of CASE systems: the authors walk the reader through
chapters covering different possible strategies for computer-assisted structure elucidation
after which they give a brief history of the field. As the authors point out, the
CASE process can be reduced to logically interfering ‘the most probable structural
hypothesis from a set of statements reflecting the interrelation between a spectrum
and structure’. Given that every human expert in structure elucidation will be biased
by his or her own education, history of certain compound classes worked on, or types
of spectroscopy used, CASE systems can be incredibly valuable by suggesting solutions
to the structure elucidation problem outside of our range of experience. In chapter
2, the authors describe a set of fundamental assumptions about the interpretation
of spectroscopic data that are typically made in both the human as well as the machine-based
structure or sedation process, followed by an account of methods of NMR spectrum prediction
and structure verification in chapter 3. The following chapter 4 on methods of relative
stereochemistry determination in CASE systems concludes part number one. The second
part of the book is dedicated to a walk-through of examples of existing case expert
systems that have bullied been produced and published in the last 40 years. The last
part of the book, covering more than half of the total number of pages, is then dedicated
to the structure elucidation expert system developed by the authors themselves called
"Structure Elucidator". This is certainly justified, because structure elucidator
is easily the most comprehensive and usable case system on the market to date. To
the best of my knowledge, there is no system even close to structure elucidator in
terms of coverage, comprehensiveness, usability and speed. In this final chapter the
authors describe the fundamental knowledge bases underlying the structure elucidator
system, followed by an account of the primary data processing strategies within structure
elucidator, after which they turn to the approaches used for structure elucidation
in the system. In this chapter they provide interesting examples of a number of complex
natural products that can be elucidated it with this system. Natural product structure
elucidation and the revision of already published natural product structures are the
topic of the following chapters. The book concludes with two chapters on the comparison
of a systematic case system approach to the traditional approach to structure elucidation
as well as an evaluation of the performance of the structure elucidator system.
The book delivers what the title promises. I have been working on CASE systems in
the last 15 years and wrote a number of reviews on the topic. This is clearly the
most comprehensive book on computer-assisted structure elucidation on the market and
generally a valuable resource for anyone working in the area of structure elucidation
of small molecules.
Competing interests
The author declares that he has no competing interests.
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