eBook
Computer–Based Structure Elucidation From Spectral Data
| Title: | 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. |
| Authors: | Mikhail E. Elyashberg, Antony J. Williams |
| Resource Type: | eBook. |
| Subjects: | Cheminformatics, Chemistry--Data processing, Chemistry, Organic, Molecular structure--Computer simulation, Spectrum analysis--Data processing, Structural bioinformatics, Chemistry |
| Categories: | SCIENCE / Chemistry / Physical & Theoretical, SCIENCE / Chemistry / Organic, SCIENCE / Spectroscopy & Spectrum Analysis, SCIENCE / Chemistry / Computational & Molecular Modeling |
| Database: | eBook Index |
| FullText | Text: Availability: 0 |
|---|---|
| Header | DbId: edsebk DbLabel: eBook Index An: 960219 RelevancyScore: 918 AccessLevel: 6 PubType: eBook PubTypeId: ebook PreciseRelevancyScore: 918.373718261719 |
| IllustrationInfo | |
| Items | – Name: Title Label: Title Group: Ti Data: Computer–Based Structure Elucidation From Spectral Data – Name: Abstract Label: Description Group: Ab 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 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. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Mikhail+E%2E+Elyashberg%22">Mikhail E. Elyashberg</searchLink><br /><searchLink fieldCode="AR" term="%22Antony+J%2E+Williams%22">Antony J. Williams</searchLink> – Name: TypePub Label: Resource Type Group: TypPub Data: eBook. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Cheminformatics%22">Cheminformatics</searchLink><br /><searchLink fieldCode="DE" term="%22Chemistry--Data+processing%22">Chemistry--Data processing</searchLink><br /><searchLink fieldCode="DE" term="%22Chemistry%2C+Organic%22">Chemistry, Organic</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+structure--Computer+simulation%22">Molecular structure--Computer simulation</searchLink><br /><searchLink fieldCode="DE" term="%22Spectrum+analysis--Data+processing%22">Spectrum analysis--Data processing</searchLink><br /><searchLink fieldCode="DE" term="%22Structural+bioinformatics%22">Structural bioinformatics</searchLink><br /><searchLink fieldCode="DE" term="%22Chemistry%22">Chemistry</searchLink> – Name: SubjectBISAC Label: Categories Group: Su Data: <searchLink fieldCode="ZK" term="%22SCIENCE+%2F+Chemistry+%2F+Physical+%26+Theoretical%22">SCIENCE / Chemistry / Physical & Theoretical</searchLink><br /><searchLink fieldCode="ZK" term="%22SCIENCE+%2F+Chemistry+%2F+Organic%22">SCIENCE / Chemistry / Organic</searchLink><br /><searchLink fieldCode="ZK" term="%22SCIENCE+%2F+Spectroscopy+%26+Spectrum+Analysis%22">SCIENCE / Spectroscopy & Spectrum Analysis</searchLink><br /><searchLink fieldCode="ZK" term="%22SCIENCE+%2F+Chemistry+%2F+Computational+%26+Molecular+Modeling%22">SCIENCE / Chemistry / Computational & Molecular Modeling</searchLink> |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=edsebk&AN=960219 |
| RecordInfo | BibRecord: BibEntity: Classifications: – Code: 541.22 Scheme: ddc Type: prePub Languages: – Code: eng Text: English Subjects: – SubjectFull: Cheminformatics Type: general – SubjectFull: Chemistry--Data processing Type: general – SubjectFull: Chemistry, Organic Type: general – SubjectFull: Molecular structure--Computer simulation Type: general – SubjectFull: Spectrum analysis--Data processing Type: general – SubjectFull: Structural bioinformatics Type: general – SubjectFull: Chemistry Type: general Titles: – TitleFull: Computer–Based Structure Elucidation From Spectral Data Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Mikhail E. Elyashberg – PersonEntity: Name: NameFull: Antony J. Williams – PersonEntity: Name: NameFull: Mikhail E. Elyashberg – PersonEntity: Name: NameFull: Antony J. Williams IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 01 Type: published Y: 2015 – D: 28 M: 03 Type: profile Y: 2015 Identifiers: – Type: isbn-print Value: 9783662464014 – Type: isbn-electronic Value: 9783662464021 Numbering: – Type: volume Value: 00089 Titles: – TitleFull: Computer–Based Structure Elucidation From Spectral Data Type: main |
| ResultId | 1 |