Enhancing compound confidence in suspect and non-target screening through machine learning-based retention time prediction
Dehao Song, Ting Tang, Rui Wang, He Liu, Danping Xie, Bo Zhao, Zhi Dang, Guining Lu
Topics & Concepts
Random forestSupport vector machineArtificial intelligenceArtificial neural networkMachine learningPredictive modellingRetention timeWorkflowConfidence intervalComputer scienceMolecular descriptorChemistryChromatographyStatisticsMathematicsQuantitative structure–activity relationshipDatabaseMetabolomics and Mass Spectrometry StudiesAnalytical Chemistry and ChromatographyAdvanced Chemical Sensor Technologies