Spec2Vec: Improved mass spectral similarity scoring through learning of structural relationships
Florian Huber, Lars Ridder, Stefan Verhoeven, Jurriaan H. Spaaks, F. Diblen, Simon Rogers, Justin J. J. van der Hooft
Spec2Vec improves spectral similarity scoring by learning fragmental relationships, showing better correlation with structural similarity than cosine-based scores in metabolomics analyses.
PLoS Computational Biology · Feb 16, 2021Peer-reviewedBioinformatics