Fig. 9

Second example of model explainability. We display here filtered a heatmaps that only contain query-reference product ion pairs used for structure elucidation: exact matches or with a 14 Da offset. These associations are highlighted in b by the arrows between query (upper plot) and reference spectrum (lower plot). In c, while the exact matches (\( m/z = 166.08\) and 213.16) confirm the amino acid composition of the query spectrum, the two 14 Da offsets indicate methylene loss on the 171.15 and 365.281 substructures