Last edited by Sadal
Wednesday, May 13, 2020 | History

5 edition of Computer-aided structure elucidation found in the catalog.

Computer-aided structure elucidation

spectra interpretation and structure generation

  • 245 Want to read
  • 33 Currently reading

Published by Wiley-VCH in Weinheim .
Written in English

    Subjects:
  • Organic compounds -- Structure.,
  • Organic compounds -- Spectra -- Computer simulation.

  • Edition Notes

    StatementE. Pretsch ... [et al.]
    ContributionsPretsch, Ernö, 1942-
    Classifications
    LC ClassificationsQD476 .C66 2002
    The Physical Object
    Paginationxi, 279 p. :
    Number of Pages279
    ID Numbers
    Open LibraryOL3705450M
    ISBN 103527306404
    LC Control Number2003274154
    OCLC/WorldCa50403858

    described are their isolation, structure elucidation, and biological activities observed for each, as is a proposed biogenetic pathway. Computer-assisted structure elucidation (CASE) is a technological development made in recent years to overcome obstacles in . Structure-Spectrum Correlations and Computer-Assisted Structure Elucidation: Achievements and Future Opportunities Chapter April with 47 Reads How we measure 'reads'.

    structure elucidation.9−11,16 Last, the molecular formula of quinidine, C 20 H 24 N 2 O 2, is provided to the program in order to facilitate the structure determination process in subsequent steps. Molecular Connectivity Diagram and Computer-Assisted Structure Elucidation To facilitate the learning of de novo structure determination via. The involvement of several scientists in the development of Computer-Aided Structure Elucidation (CASE) methods has resulted into the development of a series of .

    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 : Royal Society of Chemistry. Computer‐assisted structure elucidation (CASE) is the class of expert systems that derives molecular structures primarily from one‐dimensional and two‐dimensional nuclear magnetic resonance data. Contemporary CASE systems, including Advanced Chemistry Development/Structure Elucidator (ACD/SE), consider cross‐peaks in heteronuclear.


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Computer-aided structure elucidation Download PDF EPUB FB2

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)Cited by: 8.

Computer-assisted structure elucidation Hardcover – January 1, by Neil A. B Gray (Author) › Visit Amazon's Neil A. B Gray Page. Find all the books, read about the author, and more.

See search results for this author. Are you an author. Learn about Author Central Cited by: 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 by: Published by RSC publishing in and on pages, the book provides a comprehensive overview on computer-assisted structure elucidation.

The book is divided into three parts (Basics of CASE, Overview of CASE systems, and a comprehensive discussion of their own system, Structure Elucidator) comprised of overall 14 chapters.5/5(3). Computer-Assisted Structure Elucidation (CASE) applications are widely used today to characterize chemical structures from both natural and synthetic products.

In the past decade, multiple reviews have been published to illustrate that ACD/Structure Elucidator Suite [] is capable of identifying the chemical structure of very complex molecules with the aid of NMR and MS information. A set of 79 2 J CH and 3 J CH collected from a single HSQMBC experiment on a sample of strychnine were used in the CASE‐3D protocol (Computer‐Assisted 3D Structure Elucidation).

In addition to the most commonly used 3 J CH coupling constants, the subset of 32 2 J CH alone showed an excellent degree of configuration selection. There are still a disturbing number of incorrect natural product structure elucidations reported in the literature.

The use of Computer-Assisted Structure Elucidation (CASE) programs can minimize this risk by generating all structures that are consistent with the input data and by ranking these structures in order of by: 8. The Structure Elucidation Challenge Between anddifferent datasets were submitted from various industries as challenges to the ACD/Structure Elucidator Suite system.

[3] The structures determined ranged from to more than Da (Figure 5) and the software had excellent success determining the correct structures (Figure 6). Introduction. In its modern usage, the term computer-assisted structure elucidation (CASE) refers to the process where a software is applied to generate all possible molecular structures that are consistent with a particular set of NMR spectroscopic data, possibly complemented with the known or assumed elemental composition of the molecule.

1 When the concept of this monograph was raised Cited by: 2. Structure elucidation in this article is focused on databases, expert systems and modelling techniques based on different spectroscopic methods. Databases of spectroscopic data include information.

Article Views are the COUNTER-compliant sum of full text article downloads since November (both PDF and HTML) across all institutions and individuals. Computer-aided structure elucidation methodology is discussed. Major processes involved in computer-aided structure elucidation systems are partial-structure elucidation, structure generation, and structure examination.

For the three representative systems CONGEN, CASE, and CHEMICS, these processes are examined. 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.

Computer-Assisted Structure Elucidation (CASE) is comprised of two steps: 1) generation of all possible structural isomers for a given molecular formula and 2D NMR data (COSY, HSQC and HMBC), and. This book has three major sections that facilitate understanding the science, evolution of and workflows for Computer-Assisted Structure Elucidation as applied to molecular structures.

Part I addresses the fundamental concepts and mathematical coding and processing of spectral molecular structure information into useful information concepts and matrices that can be used in structure elucidation.5/5.

Quindolinocryptotackieine: the elucidation of a novel indoloquinoline alkaloid structure through the use of computer‐assisted structure elucidation and 2D NMR. Kirill Blinov. Advanced Chemistry Development, MoscowRussian Federation. Structure selection on the basis of spectrum prediction 5 Conclusions 6 References 1 Introduction Computer-Aided Structure Elucidation (CASE) is an area of scientific investigation initiated over forty years ago, and one that is on the frontier between organic chemistry, molecular spec-troscopy and computer science.

As a result of the. Computer-Aided Structure Elucidation: Spectra Interpretation and Structure Generation by Ernö Pretsch, Gábór Tóth, Martin Badertscher and Morton E. Munk (, Paperback) Be the first to write a review. About this product. Stock photo. Pre-owned: lowest price.

The. Contemporary Computer-Aided Structure Elucidation (CASE) systems are heavily based on the utilization of 2D NMR spectra.

The utilization of HMBC/GHMBC and COSY/GCOSY correlations generally assumes that these correlations result from JCH and JHH spin−spin couplings, respectively, and consequently these values are used as the default setting in these by: Abstract.

Program case, an evolving computer model of the structure elucidation process, treats three major tasks: reduction of chemical and spectral properties to their structural implications, generation of complete molecular structures compatible with the structural features identified, and ranking these structures by comparing predicted and observed spectral by: 7.

Exhaustive set of non-isomorphic sub-graphs and its application to chemical structure elucidation using a IR spectroscopy database. Analytica Chimica Acta(), DOI: /S(99) V.N.

Piottukh-Peletsky, B.G. Derendyaev.Computer-assisted structure elucidation. [Neil A B Gray] Home. WorldCat Home About WorldCat Help. Search. Search for Library Items Search for Lists Search for Contacts Drawing on a wide range of recent research, this book introduces the most important new algorithms for solving problems in structural chemistry.Synopsis 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 : Royal Society of Chemistry.