GitHub / CS76 / 1JCH

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 approach by NWChem. A web based java application is developed embedding the developed prediction model(s). This web application completely automates the process of extraction of data from NWChem log files and the use the data for the one-bond coupling-constants prediction.

JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/CS76%2F1JCH

Topics: 1jch, coupling-constants, nmr-spectroscopy, nwchem

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