Computer–Based Structure Elucidation from Spectral Data

Computer–Based Structure Elucidation from Spectral Data

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 n...

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Những tác giả chính: Elyashberg, Mikhail E, Williams, Antony J
Định dạng: Sách
Ngôn ngữ:English
Được phát hành: Springer 2015
Những chủ đề:
Molecular structure
Computer simulation
Spectrum analysis
Data processing
Truy cập trực tuyến:https://scholar.dlu.edu.vn/thuvienso/handle/DLU123456789/58291
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Thư viện lưu trữ: Thư viện Trường Đại học Đà Lạt
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spelling oai:scholar.dlu.edu.vn:DLU123456789-582912023-11-11T06:01:42Z Computer–Based Structure Elucidation from Spectral Data Elyashberg, Mikhail E Williams, Antony J Molecular structure Computer simulation Spectrum analysis Data processing 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. 2015-09-15T09:11:10Z 2015-09-15T09:11:10Z 2015 Book 978-3-662-46401-4 https://scholar.dlu.edu.vn/thuvienso/handle/DLU123456789/58291 en application/pdf Springer
institution Thư viện Trường Đại học Đà Lạt
collection Thư viện số
language English
topic Molecular structure
Computer simulation
Spectrum analysis
Data processing
spellingShingle Molecular structure
Computer simulation
Spectrum analysis
Data processing
Elyashberg, Mikhail E
Williams, Antony J
Computer–Based Structure Elucidation from Spectral Data
description 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.
format Book
author Elyashberg, Mikhail E
Williams, Antony J
author_facet Elyashberg, Mikhail E
Williams, Antony J
author_sort Elyashberg, Mikhail E
title Computer–Based Structure Elucidation from Spectral Data
title_short Computer–Based Structure Elucidation from Spectral Data
title_full Computer–Based Structure Elucidation from Spectral Data
title_fullStr Computer–Based Structure Elucidation from Spectral Data
title_full_unstemmed Computer–Based Structure Elucidation from Spectral Data
title_sort computer–based structure elucidation from spectral data
publisher Springer
publishDate 2015
url https://scholar.dlu.edu.vn/thuvienso/handle/DLU123456789/58291
_version_ 1819807962565181440

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