Computer–Based Structure Elucidation from Spectral Data

The Art of Solving Problems

Mikhail E. Elyashberg, Antony J. Williams (Autoren)

Buch | Softcover

XVI, 447 Seiten

2016 | 1. Softcover reprint of the original 1st ed. 2015
Springer Berlin (Verlag)
978-3-662-51054-4 (ISBN)

Artikel merken

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.

Prof. Dr. Mikhail Elyashberg mikhail.elyashberg@gmail.com Antony Williams Kirill Blinov

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.

"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)

Erscheinungsdatum	21.10.2016
Reihe/Serie	Lecture Notes in Chemistry
Zusatzinfo	XVI, 447 p. 536 illus., 352 illus. in color.
Verlagsort	Berlin
Sprache	englisch
Maße	155 x 235 mm
Themenwelt	Naturwissenschaften ► Chemie ► Analytische Chemie
Themenwelt	Naturwissenschaften ► Chemie ► Physikalische Chemie
Schlagworte	ACD/Structure Elucidator • Chemistry • Chemistry and Materials Science • Computer Applications in Chemistry • Computer Assisted Structure Elucidation (CASE) • Expert System for Structure Elucidation • Information technology: general issues • IR Spectra Interpretation • Mass Spectra Interpretation • NMR Spectra Interpretation • Organic Chemistry • Physical Chemistry • Spectroscopy/Spectrometry • Spectrum analysis, spectrochemistry, mass spectrom
ISBN-10	3-662-51054-5 / 3662510545
ISBN-13	978-3-662-51054-4 / 9783662510544
Zustand	Neuware