https://www.selleckchem.com/pr....oducts/pha-767491.ht
A J-coupling tree and J-split spectra produced from QM + ML of aliphatic moieties had good consistency with the experimental data, as compared with the theoretical data produced by QM computation. The predicted J-coupling tree for the J-coupling multiplet analysis of freely rotating bonds in the complex mixture, which is traditionally difficult, was interpretable. In addition, in silico identification of the J-split 1H NMR signals, which was independent of experimental databases, aided in the discovery of new components in a mixture.
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