Results 211 to 220 of about 4,050 (238)

SENECA:  A Platform-Independent, Distributed, and Parallel System for Computer-Assisted Structure Elucidation in Organic Chemistry

Journal of Chemical Information and Computer Sciences, 2001
The program package SENECA for Computer-Assisted Structure Elucidation (CASE) of organic molecules is described. SENECA is written completely in the programming language Java and divided into a server, a client, and a gatekeeper part. While the client
Christoph Steinbeck
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Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation

Progress in Nuclear Magnetic Resonance Spectroscopy, 2008
M.E. Elyashberg, A.J. Williams, G.E. Martin   +2 more
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ChemInform Abstract: Computer‐Assisted Structure Elucidation for Organic Compounds

ChemInform, 1993
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.
K. FUNATSU
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Computer-assisted structure elucidation

Fresenius' Zeitschrift für analytische Chemie, 1982
Program 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, Craig A. Shelley, Hugh B. Woodruff, Mark O. Trulson   +3 more
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Automated classification of candidate structures for computer-assisted structure elucidation

Journal of Chemical Information and Computer Sciences, 1988
In 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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Computer‐assisted elucidation of structures of natural products

Phytochemical Analysis, 1992
AbstractAn 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, 2013
The 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, Kirill, Blinov, Sergey, Molodtsov, Antony J, Williams   +3 more
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Computer-Assisted Structure Elucidation

, 2003
Steinbeck, Christoph, Steinbeck, C.
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Structure generation by reduction: a new strategy for computer-assisted structure elucidation

Journal of Chemical Information and Computer Sciences, 1988
A 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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Enhancing computer‐assisted structure elucidation with DFT analysis of J‐couplings

Magnetic Resonance in Chemistry, 2020
AbstractComputer‐assisted structure elucidation (CASE) is the class of expert systems that derives molecular structures primarily from one‐dimensional and two‐dimensional nuclear magnetic resonance data. Contemporary CASE systems, including Advanced Chemistry Development/Structure Elucidator (ACD/SE), consider cross‐peaks in heteronuclear multiple bond
Alexei V. Buevich, Mikhail E. Elyashberg
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