The NMR Predictor application is able to predict NMR spectra for standard organic molecules containing the most frequent atoms (molecules containing H, C, N, O, F, Cl, Br, I, P, S, Si, Se, B, Sn, Ge, Te and As atoms). The chemical shifts are estimated by a mixed HOSE- and linear model based on a topological description scheme and are in relation to the chemical shift of tetramethylsilane (δ(TMS)=0 ppm). 13C and 1H chemical shift training data were retrieved for training from the NMRShift Database. HNMR Prediction to discover the predicted 1H NMR spectrum of the molecule.
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To use this node in KNIME, install the extension ChemAxon/Infocom JChem Extensions Feature from the below update site following our NodePit Product and Node Installation Guide:
A zipped version of the software site can be downloaded here.
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