Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation

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Publisher : Royal Society of Chemistry
ISBN 13 : 1782625763
Total Pages : 505 pages
Book Rating : 4.7/5 (826 download)

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Book Synopsis Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation by : Mikhail E Elyashberg

Download or read book Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation written by Mikhail E Elyashberg and published by Royal Society of Chemistry. This book was released on 2015-11-09 with total page 505 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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–Based Structure Elucidation from Spectral Data

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Author :
Publisher : Springer
ISBN 13 : 3662464020
Total Pages : 458 pages
Book Rating : 4.6/5 (624 download)

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Book Synopsis Computer–Based Structure Elucidation from Spectral Data by : Mikhail E. Elyashberg

Download or read book Computer–Based Structure Elucidation from Spectral Data written by Mikhail E. Elyashberg and published by Springer. This book was released on 2015-02-27 with total page 458 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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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Publisher :
ISBN 13 :
Total Pages : 204 pages
Book Rating : 4.:/5 (4 download)

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Book Synopsis Computer-assisted Structure Elucidation by : Craig Alan Shelly

Download or read book Computer-assisted Structure Elucidation written by Craig Alan Shelly and published by . This book was released on 1978 with total page 204 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Computer-assisted Structure Elucidation

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Author :
Publisher :
ISBN 13 :
Total Pages : 168 pages
Book Rating : 4.:/5 ( download)

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Book Synopsis Computer-assisted Structure Elucidation by : Dennis H. Smith

Download or read book Computer-assisted Structure Elucidation written by Dennis H. Smith and published by . This book was released on 1977 with total page 168 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Computer-assisted Structure Elucidation

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Author :
Publisher : Wiley-Interscience
ISBN 13 :
Total Pages : 568 pages
Book Rating : 4.:/5 (44 download)

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Book Synopsis Computer-assisted Structure Elucidation by : Neil A. B. Gray

Download or read book Computer-assisted Structure Elucidation written by Neil A. B. Gray and published by Wiley-Interscience. This book was released on 1986 with total page 568 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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-Based Structure Elucidation from Spectral Data

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Author :
Publisher :
ISBN 13 : 9783662464038
Total Pages : pages
Book Rating : 4.4/5 (64 download)

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Book Synopsis Computer-Based Structure Elucidation from Spectral Data by : Mikhail E. Elyashberg

Download or read book Computer-Based Structure Elucidation from Spectral Data written by Mikhail E. Elyashberg and published by . This book was released on 2015 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 Programs

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Author :
Publisher :
ISBN 13 :
Total Pages : 256 pages
Book Rating : 4.:/5 (284 download)

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Book Synopsis Computer-assisted Structure Elucidation Programs by : Yi-fen Li

Download or read book Computer-assisted Structure Elucidation Programs written by Yi-fen Li and published by . This book was released on 1993 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Computer-assisted Structure Elucidation Using Automatically Acquired [superscript 13]C NMR Rules

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Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (271 download)

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Book Synopsis Computer-assisted Structure Elucidation Using Automatically Acquired [superscript 13]C NMR Rules by : Stanford University. Computer Science Dept. Heuristic Programming Project

Download or read book Computer-assisted Structure Elucidation Using Automatically Acquired [superscript 13]C NMR Rules written by Stanford University. Computer Science Dept. Heuristic Programming Project and published by . This book was released on 1977 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Computer-assisted Structure Elucidation. Modelling Chemical Reaction Sequences Used in Molecular Structure Problems

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Publisher :
ISBN 13 :
Total Pages : 31 pages
Book Rating : 4.:/5 (123 download)

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Book Synopsis Computer-assisted Structure Elucidation. Modelling Chemical Reaction Sequences Used in Molecular Structure Problems by : Stanford University. Heuristic Programming Project. Heuristic Programming Project

Download or read book Computer-assisted Structure Elucidation. Modelling Chemical Reaction Sequences Used in Molecular Structure Problems written by Stanford University. Heuristic Programming Project. Heuristic Programming Project and published by . This book was released on with total page 31 pages. Available in PDF, EPUB and Kindle. Book excerpt:

COMPUTER-ASSISTED STRUCTURE ELUCIDATION- PAPERS PRESENTED AT A SYMPOSIUM SPONSORED BY THE DIVISION OF CHEMICAL INFORMATION AT THE 173RD MEETING OF THE ACS.

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Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (847 download)

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Book Synopsis COMPUTER-ASSISTED STRUCTURE ELUCIDATION- PAPERS PRESENTED AT A SYMPOSIUM SPONSORED BY THE DIVISION OF CHEMICAL INFORMATION AT THE 173RD MEETING OF THE ACS. by :

Download or read book COMPUTER-ASSISTED STRUCTURE ELUCIDATION- PAPERS PRESENTED AT A SYMPOSIUM SPONSORED BY THE DIVISION OF CHEMICAL INFORMATION AT THE 173RD MEETING OF THE ACS. written by and published by . This book was released on with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Modern NMR Approaches to the Structure Elucidation of Natural Products

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Author :
Publisher : Royal Society of Chemistry
ISBN 13 : 1849733937
Total Pages : 532 pages
Book Rating : 4.8/5 (497 download)

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Book Synopsis Modern NMR Approaches to the Structure Elucidation of Natural Products by : Antony Williams

Download or read book Modern NMR Approaches to the Structure Elucidation of Natural Products written by Antony Williams and published by Royal Society of Chemistry. This book was released on 2016-12-14 with total page 532 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Ghanian plant Cryptolepis sanguinolenta is the source of a series of fascinating indoloquinoline alkaloids. The most unusual member of this alkaloid series was initially proposed to be a spiro nonacyclic structure, named cryptospirolepine, and was elucidated in 1993 based on the technologies available at that time. There were, however, several annoying attributes to the structure that bothered analysts for the ensuing 22 years. During the two decades that followed the initial work there have been enormous developments in NMR technology. Using new experimental approaches, specifically homodecoupled 1,1- and 1,n-HD-ADEQUATE NMR experiments developed in 2014, the structure of only a 700 µg sample of cryptospirolepine has been revised and is shown on the cover of this volume. The confluence of the NMR technological and methodological advances that allowed the revision of the structure of cryptospirolepine using a submilligram sample seems a fitting example for this book, which is dedicated to the NMR characterization of various classes of natural products. 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, alkaloids and carbohydrates. 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. 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 as scarce as natural product samples.

Computer Assisted Structure Elucidation, Ranking of Candidate Structures, Based on Comparison Between Predicted and Observed Mass Spectra

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Publisher :
ISBN 13 :
Total Pages : 4 pages
Book Rating : 4.:/5 (123 download)

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Book Synopsis Computer Assisted Structure Elucidation, Ranking of Candidate Structures, Based on Comparison Between Predicted and Observed Mass Spectra by : Stanford University. Computer Science Dept. Heuristic Programming Project

Download or read book Computer Assisted Structure Elucidation, Ranking of Candidate Structures, Based on Comparison Between Predicted and Observed Mass Spectra written by Stanford University. Computer Science Dept. Heuristic Programming Project and published by . This book was released on with total page 4 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Development of a System for Computer-assisted Structure Elucidation of Small Organic Compounds

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Publisher :
ISBN 13 :
Total Pages : 0 pages
Book Rating : 4.:/5 (141 download)

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Book Synopsis Development of a System for Computer-assisted Structure Elucidation of Small Organic Compounds by : Michael Wenk

Download or read book Development of a System for Computer-assisted Structure Elucidation of Small Organic Compounds written by Michael Wenk and published by . This book was released on 2023* with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Computers in Chemistry

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Publisher :
ISBN 13 :
Total Pages : 396 pages
Book Rating : 4.F/5 ( download)

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Book Synopsis Computers in Chemistry by : Christopher Wayne Crandell

Download or read book Computers in Chemistry written by Christopher Wayne Crandell and published by . This book was released on 1982 with total page 396 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Computer-assisted Structure Elucidation

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Publisher :
ISBN 13 :
Total Pages : 151 pages
Book Rating : 4.:/5 (488 download)

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Book Synopsis Computer-assisted Structure Elucidation by : Dennis H. Smith

Download or read book Computer-assisted Structure Elucidation written by Dennis H. Smith and published by . This book was released on 1977 with total page 151 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Organic Structure Analysis

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Publisher : Oxford University Press, USA
ISBN 13 :
Total Pages : 664 pages
Book Rating : 4.F/5 ( download)

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Book Synopsis Organic Structure Analysis by : Phillip Crews

Download or read book Organic Structure Analysis written by Phillip Crews and published by Oxford University Press, USA. This book was released on 2010 with total page 664 pages. Available in PDF, EPUB and Kindle. Book excerpt: The most up-to-date integrated spectroscopy text available, Organic Structure Analysis, Second Edition, is the only text that teaches students how to solve structures as they are solved in actual practice. Ideal for advanced undergraduate and graduate courses in organic structure analysis, organic structure identification, and organic spectroscopy, it emphasizes real applications--integrating theory as needed--and introduces students to the latest spectroscopic methods. FEATURES * Focus on Structure: Opens with structural elements and then considers the characteristics, advantages, and disadvantages of spectroscopic methods. Includes coverage of the steps used in determining a molecular structure, the limitations to organic structure determination by spectroscopic methods, and an "Organic Structure Analyses Gone Bad" table (all unique to this text) * Practical Organization: Presents the most commonly used methods first, beginning with an overview of strategies, followed by the use of NMR, and then moving on to mass spectrometry, infrared, and ultraviolet * Innovative Real-World Problem-Solving Approach: Follows the actual information flow used by chemists to solve molecular structures, as opposed to the standard methods-based approach of other texts * Unique Chapter (12) Featuring 51 Structure-Solving Problems: Each problem emphasizes a different method; the problems increase in difficulty throughout the chapter, successively building on students' knowledge and requiring them to integrate multiple methods to identify molecules. NEW TO THE SECOND EDITION * Coverage of the Latest Instrumental and Computational Advances: Examines the use of modern instruments, data processing, and computer-assisted structure elucidation techniques * Updated and Expanded Treatment of NMR (Chapters 2-5): An extensively revised Chapter 5 discusses multi-pulse 1D and 2D NMR methods, 1D TOCSY and 1D NOESY sequences, and using NOESY and ROESY in determining relative stereochemistry and solution conformation. * Additional Coverage of Mass Spectrometry: A new chapter (7) expands the discussion of mass spectrometry to three chapters (6-8). Topics include cutting-edge MS instrumentation and new information on tandem MS techniques, combining NMR with MS, large-molecule MS, chemo-informatics, and more. * More Exercises and Improved Spectra: The second edition includes 25% more problems than the previous edition (279 total). In addition, many of the spectra, including all of those presented in Chapters 11 and 12, have been reprocessed or reacquired for greater clarity.

Evolutionary Algorithm as an Approach for Computer Assisted Structure Elucidation of Organic and Bioorganic Compounds

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Publisher :
ISBN 13 :
Total Pages : 204 pages
Book Rating : 4.:/5 (18 download)

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Book Synopsis Evolutionary Algorithm as an Approach for Computer Assisted Structure Elucidation of Organic and Bioorganic Compounds by : Yongquan Han

Download or read book Evolutionary Algorithm as an Approach for Computer Assisted Structure Elucidation of Organic and Bioorganic Compounds written by Yongquan Han and published by . This book was released on 2003 with total page 204 pages. Available in PDF, EPUB and Kindle. Book excerpt: