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1JCH

DEMO LINK: http://jch.herokuapp.com/jch/

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Statistical model(s) for the prediction of NMR one-bond proton-carbon coupling constants to aid in computer assisted structure elucidation. The models are based on quantitative structure property descriptors calculated from mined literature data. Predictions were benchmarked against one-bond proton-carbon values computed via a quantum-mechanical a…

jch.herokuapp.com/jch/

1jch coupling-constants nmr-spectroscopy nwchem