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Computer-based structure elucidation...

Elyashberg, Mikhail E.

Computer-based structure elucidation from spectral datathe art of solving problems /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Computer-based structure elucidation from spectral databy Mikhail E. Elyashberg, Antony J. Williams.
Reminder of title:	the art of solving problems /
Author:	Elyashberg, Mikhail E.
other author:	Williams, Antony J.
Published:	Berlin, Heidelberg :Springer Berlin Heidelberg :2015.
Description:	xvi, 447 p. :ill. (some col.), digital ;24 cm.
Contained By:	Springer eBooks
Subject:	Molecular structureComputer simulation.
Online resource:	http://dx.doi.org/10.1007/978-3-662-46402-1
ISBN:	9783662464021 (electronic bk.)

Computer-based structure elucidation from spectral datathe art of solving problems /
Elyashberg, Mikhail E.

Computer-based structure elucidation from spectral datathe art of solving problems /[electronic resource] :by Mikhail E. Elyashberg, Antony J. Williams. - Berlin, Heidelberg :Springer Berlin Heidelberg :2015. - xvi, 447 p. :ill. (some col.), digital ;24 cm. - Lecture notes in chemistry,v.890342-4901 ;. - Lecture notes in chemistry ;v.78..

PART I: ACD/Structure Elucidator Expert System -- Fundamentals of the Structure Elucidator Expert Systems -- Strategies of Structure Elucidation -- PART II: Getting Started Structure Elucidator -- Simple Examples of Structure Elucidation -- PART III: Solution of Real World Problems.- Structure Elucidation Using Strict Structure Generation -- Structure Elucidation Using Fuzzy Structure Generation.

Here, the authors introduce readers to solving molecular structure elucidation problems using the expert system ACD/Structure Elucidator. They explain in detail the concepts of the Computer-Assisted Structure Elucidation (CASE) approach and point out the crucial role of understanding the axiomatic nature of the data used to deduce the structure. Aspects covered include the main blocks of the expert system and essential features of the mathematical algorithms used. Graduate and PhD students as well as practicing chemists are provided with a detailed explanation of the various practical approaches depending on available spectral data peculiarities and the complexity of the unknown structure. This is supported by a large number of real-world completed examples, most of which are related to the structure elucidation of natural product molecules containing unusual skeletons. Dedicated software and further supplementary material are available at www.acdlabs.com/TeachingSE.

ISBN: 9783662464021 (electronic bk.)

Standard No.: 10.1007/978-3-662-46402-1doiSubjects--Topical Terms:

239901
Molecular structure
--Computer simulation.

LC Class. No.: QD480

Dewey Class. No.: 541.22

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