Journal ArticleDOI
Expert system for solving problems in carbon-13 nuclear magnetic resonance spectroscopy
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TLDR
The expert system CARBON is built around a knowledge base consisting of spectra/structure correlations, tables of data, mathematical formulae and graph-theory procedures and on a data base of 2500 assigned 13 C-NMR spectra.About:
This article is published in Analytica Chimica Acta.The article was published on 1987-01-01. It has received 17 citations till now. The article focuses on the topics: Expert system & Knowledge base.read more
Citations
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Prediction of carbon-13 nuclear magnetic resonance chemical shifts by artificial neural networks
Lawrence S. Anker,Peter C. Jurs +1 more
TL;DR: In this article, neural networks are investigated as a supplement to regression analysis in linking structural descriptors to chemical shifts, and a recently studied data set of 431 keto-steroid carbon atoms is reexamined using neural networks.
Journal ArticleDOI
A computer program for the prediction of 13-C-NMR chemical shifts of organic compounds
Andràs Fürst,Ernö Pretsch +1 more
TL;DR: In this paper, a computer program is described for the estimation of carbon-13 chemical shifts, which automatically selects and applies the additivity rules appropriate for the individual carbon atoms of the structure entered.
Journal ArticleDOI
Automated selection of regression models using neural networks for carbon-13 NMR spectral predictions
Jon W. Ball,Peter C. Jurs +1 more
TL;DR: In this paper, a model selection method utilizing neural networks has been developed to perform automated spectral predictions using a library of previously generated regression equations (models), which contains models capable of simulating the 13 C NMR spectra for various classes of organic compounds.
Journal ArticleDOI
Comprehensive parameter set for the prediction of the 13C-NMR chemical shifts of sp3-hybridized carbon atoms in organic compounds
TL;DR: In this paper, a parameter set is described for predicting carbon-13 chemical shifts of sp3-hybridized carbon atoms based on a simple linear additivity relationship, which was tested against 88 692 known chemical shift values.
Journal ArticleDOI
Parameter set for the prediction of the 13C-NMR chemical shifts of sp2- and sp-hybridized carbon atoms in organic compounds
TL;DR: A parameter set was compiled for the prediction of the carbon-13 chemical shifts of sp 2 - and sp-hybridized carbon atoms based on simple linear additivity relationships as discussed by the authors.
References
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Journal ArticleDOI
CSEARCH: a computer program for identification of organic compounds and fully automated assignment of carbon-13 nuclear magnetic resonance spectra
Journal ArticleDOI
Case, a computer model of the structure elucidation process
CraigA. Shelley,Morton E. Munk +1 more
TL;DR: The current capability of CASE in assembling molecules compatible with the structural information entered and in providing interactive user access to the file of assembled molecules is discussed.
Journal ArticleDOI
A short set of 13C-NMR correlation tables
TL;DR: The object of these tables is to enable a student to calculate rapidly approximate δ values for 13C nuclei in as wide a variety of compounds as possible.
Journal ArticleDOI
Feedback search of hierarchical trees.
Jure Zupan,Morton E. Munk +1 more
TL;DR: The improvement in performance of the feedback search in inferring the structural features of a compound of unknown structure and in retrieving the most similar spectrum in the data base is described.
Journal ArticleDOI
Hierarchical clustering of carbon-13 nulear magnetic resonance spectra
M. Novicˇ,J. Zupan +1 more
TL;DR: The problems of preprocessing of 13C-n.m.r. spectra for hierarchical clustering are discussed and encoding of the spectra in nonequidistant intervals is proposed, using a Simplex method with variable-sized movements.
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A computer program for the prediction of 13-C-NMR chemical shifts of organic compounds
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