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024 7 $a10.1007/978-3-662-46402-1
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035   $a(DE-He213)978-3-662-46402-1
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100   $a20150227d2015      u|         0
101 0 $aeng
135   $aur|n|---|||||
181   $ctxt
182   $cc
183   $acr
200 10$aComputer?Based Structure Elucidation from Spectral Data $eThe Art of Solving Problems /$fby Mikhail E. Elyashberg, Antony J. Williams
205   $a1st ed. 2015.
210  1$aBerlin, Heidelberg :$cSpringer Berlin Heidelberg :$cImprint: Springer,$d2015.
215   $a1 online resource (458 p.)
225 1 $aLecture Notes in Chemistry,$x0342-4901 ;$v89
300   $aDescription based upon print version of record.
311   $a3-662-46401-2 
320   $aIncludes biblographical references at the end of each chapters.
327   $aPART 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.
330   $aHere, the authors introduce readers to solving molecular structure elucidation problems using the expert system ACD/Structure Elucidator. They explain in detail the concepts of the Computer-Assisted Structure Elucidation (CASE) approach and point out the crucial role of understanding the axiomatic nature of the data used to deduce the structure. Aspects covered include the main blocks of the expert system and essential features of the mathematical algorithms used. Graduate and PhD students as well as practicing chemists are provided with a detailed explanation of the various practical approaches depending on available spectral data peculiarities and the complexity of the unknown structure. This is supported by a large number of real-world completed examples, most of which are related to the structure elucidation of natural product molecules containing unusual skeletons. Dedicated software and further supplementary material are available at www.acdlabs.com/TeachingSE.
410  0$aLecture Notes in Chemistry,$x0342-4901 ;$v89
606   $aSpectrum analysis
606   $aChemistry, Organic
606   $aChemistry, Physical and theoretical
606   $aCheminformatics
606   $aSpectroscopy/Spectrometry$3https://scigraph.springernature.com/ontologies/product-market-codes/C11020
606   $aOrganic Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C19007
606   $aPhysical Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C21001
606   $aComputer Applications in Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C13009
615  0$aSpectrum analysis.
615  0$aChemistry, Organic.
615  0$aChemistry, Physical and theoretical.
615  0$aCheminformatics.
615 14$aSpectroscopy/Spectrometry.
615 24$aOrganic Chemistry.
615 24$aPhysical Chemistry.
615 24$aComputer Applications in Chemistry.
676   $a541.220113
700   $aElyashberg$b Mikhail E$4aut$4http://id.loc.gov/vocabulary/relators/aut$0860922
702   $aWilliams$b Antony J$4aut$4http://id.loc.gov/vocabulary/relators/aut
801  0$bMiAaPQ
801  1$bMiAaPQ
801  2$bMiAaPQ
906   $aBOOK
912   $a9910298635103321
996   $aComputer?Based Structure Elucidation from Spectral Data$91921259
997   $aUNINA