Fig. 1: Comparisons of spectral distances and structural similarities for experimental HSQC do not always show coherent behavior.
From: Structure characterization with NMR molecular networking
Violin plots showing spectral distances (Modified Hungarian and Hungarian-NN) compared to Tanimoto similarity for 435,711 pairs based on 934 experimental HSQC spectra containing a minimum of 5 peaks. Analogous trends are seen for MCS and hybrid similarities (Figs. S7 and S8) and across simulated HSQC (Figs. S9–11). Spectral distances were generated for the Hungarian-NN and Modified Hungarian algorithms and normalized using CDFs fitting their empirical distributions (Figs. S12–13). Counts for each bin are available in Table S1.
