Fig. 8: Illustration of FIORA’s fragmentation algorithm using the central bond as an example.
From: FIORA: Local neighborhood-based prediction of compound mass spectra from single fragmentation events
FIORA learns the local neighborhood of the bond over several graph convolutions, as illustrated by the dotted arrows indicating the information flow. The learned molecular structure is outlined in blue. For visual clarity, only two graph convolutions are illustrated and arrows are directed towards the designated bond. Based on the bond features and surrounding substructure, fragment ion abundances (and neutral losses) are predicted. In this case, the prediction suggests a loss of two hydrogen atoms and the formation of a new double bond in the right fragment. Peak probabilities are reconstructed statistically considering precursor stability and the abundances of all other fragments.
