Improved structural annotation of triterpene metabolites of traditional Chinese medicine in vivo based on quantitative structure-retention relationships combined with characteristic ions: Alismatis Rhizoma as an example
Yan Pan, Lu Wang, Sen Li, Xuechen Liu, Yi Sun, Jianmei Tao, Hui Ouyang, Jianqing Zhang, Zhifeng Du, Hongliang Jiang
Topics & Concepts
ChemistryTriterpeneChromatographyMetabolomicsIn vivoTandem mass spectrometryPartial least squares regressionMetaboliteMass spectrometryBiochemistryMachine learningMedicineBiologyAlternative medicinePathologyComputer scienceBiotechnologyMetabolomics and Mass Spectrometry StudiesPlant biochemistry and biosynthesisTraditional Chinese Medicine Analysis