Improvements in the predictive accuracy of the hydrophobic subtraction model of reversed-phase selectivity
Dwight R. Stoll, Tina A. Dahlseid, Sarah C. Rutan, Tony Taylor, Josep M. Serret
Topics & Concepts
ChemistryInterpretabilityOverfittingOutlierPrincipal component analysisChromatographySelectivityBiological systemSet (abstract data type)Data setMolecular descriptorArtificial intelligenceArtificial neural networkComputer scienceQuantitative structure–activity relationshipStereochemistryBiologyCatalysisBiochemistryProgramming languageAnalytical Chemistry and ChromatographyMetabolomics and Mass Spectrometry StudiesChromatography in Natural Products