Fig. 3
From: DeepSAT: Learning Molecular Structures from Nuclear Magnetic Resonance Data
Correlations of HSQC spectra and structural moieties interpreted by the convolutional neural network used by DeepSAT. a and b HSQC peaks of quercetin are correlated with specific atoms in the molecular structure. The heatmap on the right shows the correlation between the HSQC peaks and atoms on the molecule. Peak 0 was strongly correlated with atom 13,14,15, and 16 (red box). c–e, Examples of the correlations interpreted by DeepSAT. The boxed regions of the HSQC spectra on the left are correlated to the functional groups or partial structures on the right and are highlighted by green contour plots. The assigned positions are also marked by red arrows