© 2015

Computer–Based Structure Elucidation from Spectral Data

The Art of Solving Problems


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


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


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

  1. 1.Moscow DepartmentAdvanced Chem. DevelopmentMoscowRussia
  2. 2.ChemConnector Inc.Wake ForestUSA

About the authors

Prof. Dr. Mikhail Elyashberg
Antony Williams
Kirill Blinov

Bibliographic information

Industry Sectors
Chemical Manufacturing


“The book is primarily an instruction manual for the ACD/Structure Elucidator software, clearly different from educational books for the basic understanding of spectra–structure relationships. For users of the Structure Elucidator software, e.g., Ph.D. students and practicing chemists who are familiar with the basic principles of molecular spectroscopy and with experience in structure elucidation, the book is strongly recommended. … This is the most comprehensive valuable resource for anyone using the ACD/Structure Elucidator.” (Reinhard Meusinger, Analytical and Bioanalytical Chemistry, Vol. 408, 2016)