Quantitative structure retention relationship (QSRR) modelling for Analytes’ retention prediction in LC-HRMS by applying different Machine Learning algorithms and evaluating their performance
Theodoros Liapikos, Ch. Zisi, Dritan Kodra, Katerina Kademoglou, Dimitra Diamantidou, Olga Begou, A. Pappa-Louisi, Georgios Theodoridis
Topics & Concepts
CollinearitySupport vector machineLinear regressionArtificial intelligenceRegressionMolecular descriptorMachine learningChemistryRegression analysisCross-validationQuantitative structure–activity relationshipComputer scienceMathematicsStatisticsComputational Drug Discovery MethodsMetabolomics and Mass Spectrometry StudiesAnalytical Chemistry and Chromatography