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Computer-based structure elucidation from spectral data[electronic resource] :the art of solving problems /

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
杜威分類號:	541.22
書名/作者:	Computer-based structure elucidation from spectral data : the art of solving problems // by Mikhail E. Elyashberg, Antony J. Williams.
作者:	Elyashberg, Mikhail E.
其他作者:	Williams, Antony J.
出版者:	Berlin, Heidelberg : : Springer Berlin Heidelberg :, 2015.
面頁冊數:	xvi, 447 p. : : ill. (some col.), digital ;; 24 cm.
Contained By:	Springer eBooks
標題:	Molecular structure - Computer simulation.
標題:	Spectrum analysis - Data processing.
標題:	Structural bioinformatics.
標題:	Cheminformatics.
標題:	Chemistry.
標題:	Spectroscopy/Spectrometry.
標題:	Organic Chemistry.
標題:	Physical Chemistry.
標題:	Computer Applications in Chemistry.
ISBN:	9783662464021 (electronic bk.)
ISBN:	9783662464014 (paper)
內容註:	PART I: ACD/Structure Elucidator Expert System -- Fundamentals of the Structure Elucidator Expert Systems -- Strategies of Structure Elucidation -- PART II: Getting Started Structure Elucidator -- Simple Examples of Structure Elucidation -- PART III: Solution of Real World Problems.- Structure Elucidation Using Strict Structure Generation -- Structure Elucidation Using Fuzzy Structure Generation.
摘要、提要註:	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.
電子資源:	http://dx.doi.org/10.1007/978-3-662-46402-1

Computer-based structure elucidation from spectral data[electronic resource] :the art of solving problems /
Elyashberg, Mikhail E.

Computer-based structure elucidation from spectral datathe art of solving problems /[electronic resource] :by Mikhail E. Elyashberg, Antony J. Williams. - Berlin, Heidelberg :Springer Berlin Heidelberg :2015. - xvi, 447 p. :ill. (some col.), digital ;24 cm. - Lecture notes in chemistry,v.890342-4901 ;. - Lecture notes in chemistry ;v.78..

PART I: ACD/Structure Elucidator Expert System -- Fundamentals of the Structure Elucidator Expert Systems -- Strategies of Structure Elucidation -- PART II: Getting Started Structure Elucidator -- Simple Examples of Structure Elucidation -- PART III: Solution of Real World Problems.- Structure Elucidation Using Strict Structure Generation -- Structure Elucidation Using Fuzzy Structure Generation.

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.

ISBN: 9783662464021 (electronic bk.)

Standard No.: 10.1007/978-3-662-46402-1doiSubjects--Topical Terms:

587719
Molecular structure
--Computer simulation.

LC Class. No.: QD480

Dewey Class. No.: 541.22

Computer-based structure elucidation from spectral data[electronic resource] :the art of solving problems /
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