Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation

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Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation

Elyashberg, Mikhail E/ Williams, Antony/ Blinov, Kirill

ウェブストア価格 ¥40,825（本体¥37,114）
Royal Society of Chemistry（2011/11発売）
外貨定価 UK£ 146.99
ポイント 371pt

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製本 Hardcover:ハードカバー版／ページ数 504 p.
言語 ENG
商品コード 9781849734325
DDC分類 541.220113

Full Description

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.

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