Fig. 3: SIMILE identifies more pairs of spectra with meaningful structural similarity in comparison with Core Substructure Search (CSS), GNPS, and Modified Cosine using maximum common substructure (MCS) as a proxy for structural similarity.
From: SIMILE enables alignment of tandem mass spectra with statistical significance
The inset histograms (a and b) show the distribution of MCS for unfiltered pairs of spectra and the MCS distribution for each algorithm in positive and negative ionization modes (respectively). The number of pairs with low, medium, or high structural similarity are shown for each algorithm in (c and d); and the fraction of similarity scores by each approach in (e) where positive ionization mode—dashed lines and negative ionization mode are solid bars.
