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Contemporary computer assisted approaches to molecular structure elucidation /

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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 des...

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Bibliographic Details
Main Author: Williams, Antony
Other Authors: Blinov, Kirill, Elyashberg, Mikhail
Format: eBook
Language:English
Published: Cambridge : Royal Society of Chemistry, [2011]
Series:New developments in NMR ; no. 1.
Subjects:
Molecular Structure.
Expert Systems.
Magnetic Resonance Spectroscopy > methods.
Software.
Molecular structure > Computer simulation.
SCIENCE > Chemistry > Computational & Molecular Modeling.
Electronic books.
Online Access:Connect to the full text of this electronic book
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