rdf-syntax-grammar
mods:
  schema location: http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
  title info:
    title: Contemporary computer assisted approaches to molecular structure elucidation
  name:
    name part: Williams, Antony.
    role:
      role term: creator
  name:
    name part: Blinov, Kirill.
  name:
    name part: Elyashberg, Mikhail.
  type of resource: text
  genre: bibliography
  genre: Electronic books.
  origin info:
    place:
      place term: enk
    date issued: 2011
    copyright date: 2012
    issuance: monographic
  language:
    language term: eng
  physical description:
    form: remote
    extent: 1 online resource (xxii, 482 pages) : illustrations (some color)
  abstract: Computer Assisted Structure Elucidation (CASE) systems are powerful software applications capable of outperforming human data interpretation in terms of both speed and reliability. They combine software algorithms with tools for molecular structure elucidation using spectroscopic data. 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. It uses the authors' software development experience to discuss the present state-of-the-art and explains how the synergistic marrying of man and machine can provide superior results. Readers will gain a firm grounding in the fundamentals of CASE, an understanding of the challenges associated with algorithms, and an appreciation of the technologies underlying NMR prediction and structure verification. Scientists who have never used CASE systems before will find all the information necessary to master this new and very effective approach. Those with some experience will benefit from details on the latest developments.
  table of contents: Foreword; Introduction;An Introduction to general CASE Principles; Axiomatic Approaches to Structure Elucidation; NMR Spectrum Prediction and Structure Confirmation; Knowledge bases and their application to CASE; Data processing, preparation and input; Generating Molecular Connectivities from Spectral Data; Approaches to Algorithmic Structure Generation; The Challenges of Non-Standard Spectral Responses; Algorithmic Determination of Relative Stereochemistry; Applications of CASE to real world examples; Applications of CASE systems to structure revision -- algorithms and humans, the need for synergistic collaboration; An Evaluation of the performance of modern CASE systems -- Structure Elucidator; Comparisons of Systematic CASE Systems Versus Traditional Approaches; A Vision of the Future of CASE Systems; Conclusions
  note: Antony Williams, Mikhail Elyashberg and Kirill Blinov.
  note: Electronic resource.
  note: Includes bibliographical references and index.
  subject:
    topic: Molecular Structure
  subject:
    topic: Expert Systems
  subject:
    topic: Magnetic Resonance Spectroscopy
    topic: methods
  subject:
    topic: Software
  subject:
    topic: Molecular structure
    topic: Computer simulation
  subject:
    topic: Molecular structure
    topic: Computer simulation
  subject:
    topic: SCIENCE
    topic: Chemistry
    topic: Computational & Molecular Modeling
  classification: QD480 .W55 2011eb
  classification: 541.220113
  related item:
    title info:
      title: Contemporary computer assisted approaches to molecular structure elucidation
    name:
      name part: Williams, Antony.
    origin info:
      publisher: Cambridge : Royal Society of Chemistry, 2012
    identifier: (OCoLC)773420602
  related item:
    title info:
      title: New developments in NMR ; no. 1
  identifier: 1849734577
  identifier: 9781849734578
  identifier: 1849734321
  identifier: 9781849734325
  identifier: T3625 Royal Society of Chemistry
  identifier: http://proxy.library.tamu.edu/login
  record info:
    record content source: UKRSC
    record creation date: 111122
    record change date: 20210728140408.0
    record identifier: in00004358031
    language of cataloging:
      language term: eng