model NO. R2X R2Y Q2 T&L 100 0.226 0.983 0.768 T&C 100 0.182 0.919 0.361 L&C 100 0.283 0.995 0.688

No: Represent the number of principal component obtained by cross-validation; R2X: Variation explanation in X; R2Y: The variation explanation in the response to Y; Q2: Predict variation capability of compound

Table 2: Summary of the parameters for assessing quality of the partial least squares discriminate analysis (PLS-DA) model.