Spec2Vec: Improved mass spectral similarity scoring through learning of structural relationships
Fig 2
In-depth comparison example of two spectra.
Since the two molecules differ slightly in three locations, both cosine and modified cosine scores fail to recognize the overall structural similarity and return low spectral similarity scores. Spec2vec for many peaks acknowledges that they often co-occur across the training data, hence showing a high peak context similarity which overall leads to a high Spec2Vec similarity score. For illustrative purposes, this figure only displays peaks between 400 and 1000 Da.