Chemical fingerprint preprocessing of each extracts was essential for baseline correction and peaks alignment before QPAR data processing.
Chemical and Biological Data Postprocessing and QPAR Model Development Using PLS.
To prove the ability of the model for QPAR study, internal cross-validation and external validation set (Test set) were applied to verify the predictability of the model (Supplementary Figure 4).
Quantitative Assessment of the QPAR Model Stability and Predictability.
Computational Confirmation of the Predictability of the QPAR Models.