Computer Assisted Structure Elucidation
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Computer Based Structure Elucidation From Spectral Data
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Author : Mikhail E. Elyashberg
language : en
Publisher: Springer
Release Date : 2015-02-27
Computer Based Structure Elucidation From Spectral Data written by Mikhail E. Elyashberg and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-02-27 with Science categories.
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.
Contemporary Computer Assisted Approaches To Molecular Structure Elucidation
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Author : Mikhail Elyashberg
language : en
Publisher: Royal Society of Chemistry
Release Date : 2012
Contemporary Computer Assisted Approaches To Molecular Structure Elucidation written by Mikhail Elyashberg and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with Science categories.
The first volume that describes the principles on which expert (CASE) systems for structure elucidation are based and concisely explains the algorithmic concepts behind the programs. .
Computer Based Structure Elucidation From Spectral Data
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Author : Mikhail E. Elyashberg
language : en
Publisher:
Release Date : 2015
Computer Based Structure Elucidation From Spectral Data written by Mikhail E. Elyashberg and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015 with categories.
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.
Computer Assisted Structure Elucidation
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Author : Neil A. B. Gray
language : en
Publisher: Wiley-Interscience
Release Date : 1986
Computer Assisted Structure Elucidation written by Neil A. B. Gray and has been published by Wiley-Interscience this book supported file pdf, txt, epub, kindle and other format this book has been release on 1986 with Science categories.
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.
Computer Assisted Structure Elucidation
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Author : Dennis H. Smith
language : en
Publisher:
Release Date : 1977
Computer Assisted Structure Elucidation written by Dennis H. Smith and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1977 with Science categories.
Applied Chemoinformatics
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Author : Thomas Engel
language : en
Publisher: John Wiley & Sons
Release Date : 2018-04-19
Applied Chemoinformatics written by Thomas Engel and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-04-19 with Science categories.
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.
Contemporary Computer Assisted Approaches To Molecular Structure Elucidation
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Author : Mikhail E Elyashberg
language : en
Publisher: Royal Society of Chemistry
Release Date : 2015-11-09
Contemporary Computer Assisted Approaches To Molecular Structure Elucidation written by Mikhail E Elyashberg and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-11-09 with Science categories.
Computer-Assisted Structure Elucidation (CASE) systems are a combination of software algorithms and tools to support and enable chemists and spectroscopists engaged in the process of molecular structure elucidation via the analysis of spectroscopic data. These expert systems dramatically reduce the time associated with structure elucidation and improve the reliability of the results. Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation describes the principles on which these expert systems for spectroscopic structure elucidation are based and concisely explains the algorithmic concepts behind the programs. The authors use their own personal experiences in the development of the Structure Elucidator (StrucEluc) CASE software system to discuss the present state-of-the-art in computer-assisted structure elucidation. Scientists that are presently using CASE systems will be interested in the algorithms and modern approaches and for organizations that are currently using the StrucEluc platform the book is designed to help researchers understand the strategies behind CASE as well as details regarding the StrucEluc platform. For scientists that have never used CASE systems they will now have access to all necessary information to understand CASE systems for mastering this new and very effective approach to structure elucidation. The authors overall goal is writing this book is to produce the 'must read' definitive text that will represent the results of decades of work to develop computer-assisted structure elucidation software systems. CASE systems are now powerful software tools commonly outperforming and correcting human interpretations of data. This book will also provide an historical perspective of the work of the founding fathers of the technique and identify the challenges that have been overcome to produce modern CASE systems.
Computer Assisted Structure Elucidation
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Author : Dennis H. Smith
language : en
Publisher:
Release Date : 1977
Computer Assisted Structure Elucidation written by Dennis H. Smith and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1977 with Science categories.
Computer Aided Structure Elucidation
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Author : Ernö Pretsch
language : en
Publisher: Wiley-VCH
Release Date : 2002-12-30
Computer Aided Structure Elucidation written by Ernö Pretsch and has been published by Wiley-VCH this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002-12-30 with Science categories.
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