Computer–Based Structure Elucidation from Spectral Data PDF Download
Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download Computer–Based Structure Elucidation from Spectral Data PDF full book. Access full book title Computer–Based Structure Elucidation from Spectral Data by Mikhail E. Elyashberg. Download full books in PDF and EPUB format.
Author: Mikhail E. Elyashberg Publisher: Springer ISBN: 3662464020 Category : Science Languages : en Pages : 458
Book Description
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.
Author: Mikhail E. Elyashberg Publisher: Springer ISBN: 3662464020 Category : Science Languages : en Pages : 458
Book Description
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.
Author: Mikhail Elyashberg Publisher: Royal Society of Chemistry ISBN: 1849734321 Category : Science Languages : en Pages : 505
Book Description
This book describes the principles on which CASE systems are based and concisely explains the algorithmic concepts behind the programs. It puts the technique in the context of its origins and describes the challenges that have been overcome to produce modern CASE systems.
Author: Mikhail E. Elyashberg Publisher: ISBN: 9783662464038 Category : Languages : en Pages :
Book Description
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.
Author: Thomas Engel Publisher: John Wiley & Sons ISBN: 352734201X Category : Science Languages : en Pages : 660
Book Description
Edited by world-famous pioneers in chemoinformatics, this is a clearly structured and applications-oriented approach to the topic, providing up-to-date and focused information on the wide range of applications in this exciting field. The authors explain methods and software tools, such that the reader will not only learn the basics but also how to use the different software packages available. Experts describe applications in such different fields as structure-spectra correlations, virtual screening, prediction of active sites, library design, the prediction of the properties of chemicals, the development of new cosmetics products, quality control in food, the design of new materials with improved properties, toxicity modeling, assessment of the risk of chemicals, and the control of chemical processes. The book is aimed at advanced students as well as lectures but also at scientists that want to learn how chemoinformatics could assist them in solving their daily scientific tasks. Together with the corresponding textbook Chemoinformatics - Basic Concepts and Methods (ISBN 9783527331093) on the fundamentals of chemoinformatics readers will have a comprehensive overview of the field.
Author: Neil A. B. Gray Publisher: Wiley-Interscience ISBN: Category : Science Languages : en Pages : 568
Book Description
Drawing on a wide range of recent research, this book introduces the most important new algorithms for solving problems in structural chemistry. It is a review of problems related to the representation and manipulation of chemical data, illustrated with various approaches to their solutions.
Author: Ernö Pretsch Publisher: Springer Nature ISBN: 3662624397 Category : Science Languages : en Pages : 478
Book Description
This succinct compilation of essential reference data for the interpretation of NMR, IR, UV/Vis, and mass spectra also provides a hands-on guide for interpreting experimental spectral data and elucidating the structure of the respective compounds behind them. This fourth edition of the highly successful and concise textbook contains about 20% new data.
Author: Antony Williams Publisher: Royal Society of Chemistry ISBN: 1849735182 Category : Science Languages : en Pages : 344
Book Description
Strychnine’s poisonous nature was known in 16th century Europe, and the alkaloid was isolated in pure form for the first time in 1818. Then began a more than century-long quest to unravel the structure of strychnine that led to two Nobel prizes, clearly without the assistance of the modern spectroscopic methods to which we now have access. In his 1963 report of the synthesis, Woodward said, "The tangled skein of atoms which constitutes its molecule provided a fascinating structural problem that was pursued intensively during the century just past, and was solved finally only within the last decade." The structure elucidation of complex natural products is facilitated today by access to modern instrumentation and experimental techniques. Using a modern 600 MHz NMR spectrometer equipped with a 1.7 mm cryogenic probe and a 1 mg sample, it is now possible to acquire a comprehensive suite of 2D NMR spectra that rigorously characterizes the complex structure of strychnine in a scant 24 hours. When the 2D NMR data are combined with Computer-Assisted Structure Elucidation methods, the structure can be solved in mere seconds. It is against this historical backdrop that these two volumes regarding the Structure Elucidation of Natural Products by NMR is set. Volume 1 discusses contemporary NMR approaches including optimized and future hardware and experimental approaches to obtain both the highest quality and most appropriate spectral data for analysis. Volume 2 considers data processing and algorithmic based analyses tailored to natural product structure elucidation and reviews the application of NMR to the analysis of a series of different natural product families including marine natural products, terpenes, steroids, and carbohydrates. These books, bringing together acknowledged experts, uniquely focus on the combination of experimental approaches and modern hardware and software applied to the structure elucidation of natural products. The volumes will be an essential resource for NMR spectroscopists, natural product chemists and industrial researchers working on natural product analysis or the characterization of impurities and degradation products of pharmaceuticals that can be scarce as natural product samples.
Author: Ernö Pretsch Publisher: Wiley-VCH ISBN: Category : Science Languages : en Pages : 308
Book Description
Interpreting spectra is often one of the unavoidable tasks for every chemist, unfortunately taking up much time. This book provides practical instructions and a software package for a faster, simpler yet more reliable structure elucidation. ? covers the most important analytical methods (MS, IR and NMR) ? combination of modern theory and practical software is ideal for any user ? experienced and successful team of authors ? invaluable source of information for all students, organic chemists and spectroscopists ? numerous spectral examples with comments
Author: Mikhail E. Elyashberg
Author: Mikhail E. Elyashberg
Author: Mikhail Elyashberg
Author: Mikhail E. Elyashberg
Author: Dennis H. Smith
Author: Thomas Engel
Author: Stanford University. Computer Science Dept. Heuristic Programming Project
Author: Neil A. B. Gray
Author: Ernö Pretsch
Author: Antony Williams
Author: Ernö Pretsch