Results 221 to 230 of about 27,432 (257)
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Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation
Progress in Nuclear Magnetic Resonance Spectroscopy, 2008Antony John Williams
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Computer-Assisted Structure Elucidation in NMR
2015Zoltan Beni, Szakács Zoltán
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Computer-assisted structure elucidation
Fresenius' Zeitschrift für analytische Chemie, 1982Program case, an evolving computer model of the structure elucidation process, treats three major tasks: reduction of chemical and spectral properties to their structural implications, generation of complete molecular structures compatible with the structural features identified, and ranking these structures by comparing predicted and observed spectral
Morton E. Munk +3 more
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Automated classification of candidate structures for computer-assisted structure elucidation
Journal of Chemical Information and Computer Sciences, 1988In computer-assisted structure elucidation, a large number of candidate structures for the unknown compound can be generated. A computer program designed to aid in the recognition of significant differences between these structures is described. The goal of the program is to group the candidates into meaningful classes with a minimum of input from the ...
Alan H. Lipkus, Morton E. Munk
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Are Deterministic Expert Systems for Computer‐Assisted Structure Elucidation Obsolete?
ChemInform, 2006AbstractChemInform 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 +4 more
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ChemInform Abstract: Computer‐Assisted Structure Elucidation
ChemInform, 1992AbstractChemInform 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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Computer-Assisted Structure Elucidation
2007This 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-
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Computer‐assisted elucidation of structures of natural products
Phytochemical Analysis, 1992AbstractAn historical survey of the first computer programs capable of handling spectroscopic data and of transforming them into possible molecular structures is exemplified by some applications. Technological improvements of nuclear magnetic resonance spectroscopy now allow the direct collection of connectivity relationships between atoms, and the ...
G. Massiot, J. M. Nuzillard
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Structure Revision of Asperjinone Using Computer-Assisted Structure Elucidation Methods
Journal of Natural Products, 2013The elucidated structure of asperjinone (1), a natural product isolated from thermophilic Aspergillus terreus, was revised using the expert system Structure Elucidator. The reliability of the revised structure (2) was confirmed using 180 structures containing the (3,3-dimethyloxiran-2-yl)methyl fragment (3) as a basis for comparison and whose chemical ...
Mikhail, Elyashberg +3 more
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Structure generation by reduction: a new strategy for computer-assisted structure elucidation
Journal of Chemical Information and Computer Sciences, 1988A problem common to computer programs for structure elucidation is the efficient and prospective use of the input information to constrain the structure generation process. The input may consist of potentially overlapping substructure requirements and alternative substructure interpretations of spectral data.
Bradley D. Christie, Morton E. Munk
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