Results 201 to 210 of about 4,050 (238)

Computer-Assisted Structure Elucidation

, 2007
This article describes NMR approaches to determine the molecular structure of a small organic molecule. The use of one- and two-dimensional spectra is described. The proton and carbon shifts determined are used to identify the best molecular matches among more than 30 million PubChem structures. Molecular carbon skeletons can be generated from 2-D homo-
Reinhard Dunkel
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Computer assisted structure elucidation

Analytica Chimica Acta, 1987
Neil A.B. Gray, Albert Platt
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ChemInform Abstract: Computer‐Assisted Structure Elucidation

ChemInform, 1992
AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.
L. CHEN, M. ZHANG
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The role of computer-assisted structure elucidation (CASE) programs in the structure elucidation of complex natural products

Natural Product Reports, 2019
Computer-assisted structure elucidation can help to determine the structures of complex natural products while minimizing the risk of structure errors.
Darcy C. Burns, Eugene P. Mazzola, William F. Reynolds   +2 more
openaire   +4 more sources

Computer-Assisted Approach to Structural Elucidation of Lignans

Spectroscopy Letters, 2008
ABSTRACT This paper reports an expert system (SISTEMAT) developed for structural determination of diverse chemical classes of natural products, including lignans, based mainly on 13C NMR and 1H NMR data of these compounds. The system is composed of five programs that analyze specific data of a lignan and shows a skeleton probability for the compound ...
Mara B. Costantin, Marcelo J. P. Ferreira, Gilberto V. Rodrigues, Vicente P. Emerenciano   +3 more
openaire   +3 more sources

Are Deterministic Expert Systems for Computer‐Assisted Structure Elucidation Obsolete?

ChemInform, 2006
AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Mikhail E. Elyashberg, Kirill A. Blinov, Antony J. Williams, Sergey G. Molodtsov, Gary E. Martin   +4 more
openaire   +3 more sources

Computer-Assisted Structure Elucidation

Analytical Chemistry, 1979
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Computer-Assisted Structure Elucidation

Carbohydrate Research, 1978
Guy G.S. Dutton
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The dendral project: recent advances in computer- assisted structure elucidation

Analytica Chimica Acta, 1981
Abstract Recent advances in the DENDRAL Project on computer-assisted approaches to structure elucidation are reviewed. Important developments include: (1) novel approaches to constrained generation of constitutional isomers to obtain structural candidates for an unknown; (2) the first solution to the problem of exhaustive generation of ...
Dennis H. Smith, Neil A.B. Gray, James G. Nourse, Christopher W. Crandell   +3 more
openaire   +2 more sources

COMPUTER-ASSISTED STRUCTURE ELUCIDATION

Analytical Chemistry, 1993
Wendy A. Warr
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