Simulation of 13C nuclear magnetic reson
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Deborah L. Clouser; Peter C. Jurs
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Article
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1994
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Elsevier Science
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English
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The 13C NMR spectra of tetrahydropyrans are simulated directly from their molecular structures. A set of 29 tetrahydropyrans is used as a training set to generate regression equations and to train neural networks, and three additional compounds are used as a cross-validation set. The results of simu