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Computer–Based Structure Elucidation from Spectral Data

The Art of Solving Problems

  • Mikhail E. Elyashberg
  • Antony J. Williams

Part of the Lecture Notes in Chemistry book series (LNC, volume 89)

Table of contents

  1. Front Matter
    Pages i-xvi
  2. The Structure Elucidator Expert System

    1. Front Matter
      Pages 1-1
    2. Mikhail E. Elyashberg, Antony J. Williams
      Pages 3-51
    3. Mikhail E. Elyashberg, Antony J. Williams
      Pages 53-95
  3. Getting Started with Structure Elucidator

    1. Front Matter
      Pages 97-97
    2. Mikhail E. Elyashberg, Antony J. Williams
      Pages 99-180
  4. Solution of Real World Problems

    1. Front Matter
      Pages 181-181
    2. Mikhail E. Elyashberg, Antony J. Williams
      Pages 183-306
    3. Mikhail E. Elyashberg, Antony J. Williams
      Pages 307-444
  5. Back Matter
    Pages 445-447

About this book

Introduction

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.

Keywords

ACD/Structure Elucidator Computer Assisted Structure Elucidation (CASE) Expert System for Structure Elucidation IR Spectra Interpretation Mass Spectra Interpretation NMR Spectra Interpretation

Authors and affiliations

  • Mikhail E. Elyashberg
    • 1
  • Antony J. Williams
    • 2
  1. 1.Moscow DepartmentAdvanced Chem. DevelopmentMoscowRussia
  2. 2.ChemConnector Inc.Wake ForestUSA

Bibliographic information

  • DOI https://doi.org/10.1007/978-3-662-46402-1
  • Copyright Information Springer-Verlag Berlin Heidelberg 2015
  • Publisher Name Springer, Berlin, Heidelberg
  • eBook Packages Chemistry and Materials Science
  • Print ISBN 978-3-662-46401-4
  • Online ISBN 978-3-662-46402-1
  • Series Print ISSN 0342-4901
  • Series Online ISSN 2192-6603
  • Buy this book on publisher's site
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