國立虎尾科技大學 |

Computer-based structure elucidation from spectral data = the art of solving problems /

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	Computer-based structure elucidation from spectral data/ by Mikhail E. Elyashberg, Antony J. Williams.
其他題名:	the art of solving problems /
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. -
電子資源:	http://dx.doi.org/10.1007/978-3-662-46402-1
ISBN:	9783662464021 (electronic bk.)

Computer-based structure elucidation from spectral data = 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:

681940
Molecular structure
--Computer simulation.

LC Class. No.: QD480

Dewey Class. No.: 541.22

Computer-based structure elucidation from spectral data = the art of solving problems /
LDR:02463nam a2200325 a 4500 001 836301
003 DE-He213
005 20150915114702.0
006 m d
007 cr nn 008maaau
008 160421s2015 gw s 0 eng d
020 $a 9783662464021 (electronic bk.)
020 $a 9783662464014 (paper)
024 7 $a 10.1007/978-3-662-46402-1 $2 doi
035 $a 978-3-662-46402-1
040 $a GP $c GP
041 0 $a eng
050 4 $a QD480
072 7 $a PNFS $2 bicssc
072 7 $a SCI078000 $2 bisacsh
082 0 4 $a 541.22 $2 23
090 $a QD480 $b .E52 2015
100 1 $a Elyashberg, Mikhail E. $3 1066311
245 1 0 $a Computer-based structure elucidation from spectral data $h [electronic resource] : $b the art of solving problems / $c by Mikhail E. Elyashberg, Antony J. Williams.
260 $a Berlin, Heidelberg : $c 2015. $b Springer Berlin Heidelberg : $b Imprint: Springer,
300 $a xvi, 447 p. : $b ill. (some col.), digital ; $c 24 cm.
490 1 $a Lecture notes in chemistry, $x 0342-4901 ; $v v.89
505 0 $a 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.
520 $a 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.
650 0 $a Molecular structure $x Computer simulation. $3 681940
650 0 $a Spectrum analysis $x Data processing. $3 974043
650 0 $a Structural bioinformatics. $3 793726
650 0 $a Cheminformatics. $3 805435
650 1 4 $a Chemistry. $3 593913
650 2 4 $a Spectroscopy/Spectrometry. $3 782573
650 2 4 $a Organic Chemistry. $3 673440
650 2 4 $a Physical Chemistry. $3 668972
650 2 4 $a Computer Applications in Chemistry. $3 672434
700 1 $a Williams, Antony J. $3 1066312
710 2 $a SpringerLink (Online service) $3 593884
773 0 $t Springer eBooks
830 0 $a Lecture notes in chemistry ; $v v.78. $3 888096
856 4 0 $u http://dx.doi.org/10.1007/978-3-662-46402-1
950 $a Chemistry and Materials Science (Springer-11644)