Large-scale discovery and annotation of hidden substructure patterns in mass spectrometry profiles
Laura Rosina Torres Ortega, Jonas Dietrich, Joe Wandy, Hans G.J. Mol, Justin J. J. van der Hooft
The paper improves MS2LDA for substructure discovery in mass spectrometry by enhancing speed and introducing automated annotation guidance, validated on chemical datasets.
Nature Communications · Jul 6, 2026Peer-reviewedBiochemistry