Untargeted Metabolomics Coupled with Chemometrics for Leaves and Stem Barks of Dioecious Morus alba L.

The differences in metabolites in male and female individuals of dioeciousMorus albaL. (Moraceae) are usually ignored and lack study. In the present study, 58 leaves and 61 stem barks from male and female individuals were analyzed by untargeted metabolomics via headspace solid-phase microextraction gas chromatography-mass spectrometry (HS-SPME-GC-MS) coupled with chemometrics, including principal component analysis (PCA) and orthogonal partial least squares-discriminant analysis (OPLS-DA). A total of 66 and 44 metabolites were identified from leaves and stem barks, respectively. Four and eight differential metabolites among candidate metabolites in leaves and stem barks from male and female individuals were identified. Moreover, females possessed stronger antioxidant activity than males. This is the first report where untargeted metabolomics coupled with chemometrics was used to analyze the different metabolites and to discriminate the gender of leaves and stem barks of dioeciousM. alba. It provided the basis for further study ofM. albaand reference value for researching dioecious plants.Keywords:Morus albaL.;dioecious plant;leaves;stem barks;untargeted metabolomics;chemometrics