Spectral entropy outperforms MS/MS dot product similarity for small-molecule compound identification
Yuanyue Li, Tobias Kind, Jacob Folz, Arpana Vaniya, Sajjan S. Mehta, Oliver Fiehn
Topics & Concepts
MoleculeChemistryEntropy (arrow of time)Dot productSimilarity (geometry)Small moleculeChromatographyComputational biologyBiological systemAnalytical Chemistry (journal)Computer sciencePhysicsBiologyMathematicsBiochemistryArtificial intelligenceOrganic chemistryThermodynamicsGeometryImage (mathematics)Metabolomics and Mass Spectrometry StudiesComputational Drug Discovery MethodsAnalytical Chemistry and Chromatography