The integration of hyperspectral imaging with machine learning algorithms has presented a promising strategy for the non-invasive and rapid detection of plant metabolites. For this study, we developed prediction models using partial least squares regression (PLSR) and boosting algo-rithms (such as AdaBoost, XGBoost, and LightGBM) for five metabolites in Brassica juncea leaves: total chlorophyll, phenolics, flavonoids, glucosinolates, and anthocyanins. To enhance the model performance, we employed several spectral data preprocessing methods and feature-selection al-gorithms. Our results showed that the boosting algorithms generally outperformed the PLSR models in terms of prediction accuracy. In particular, the LightGBM model for chlorophyll and the AdaBoost model for flavonoids improved the prediction performance, with R2p = 0.71–0.74, com-pared to the PLSR models (R2p = 0.53–0.58). The final models for the glucosinolates and anthocya-nins performed sufficiently for practical uses such as screening, with R2p = 0.82–0.85 and RPD = 2.4–2.6. Our findings indicate that the application of a single preprocessing method is more effective than utilizing multiple techniques. Additionally, the boosting algorithms with feature selection ex-hibited superior performance compared to the PLSR models in the majority of cases. These results highlight the potential of hyperspectral imaging and machine learning algorithms for the non-destructive and rapid detection of plant metabolites, which could have significant implications for the field of smart agriculture.

Partial least squares regression (PLSR) prediction models were developed using hyperspectral imaging for noninvasive detection of the five most representative functional components in Brassica juncea leaves: chlorophyll, carotenoid, phenolic, glucosinolate, and anthocyanin contents. The region of interest for functional component analysis was chosen by polygon selection and the extracted average spectra were used for model development. For pre-processing, 10 combinations of Savitzky–Golay filter (S. G. filter), standard normal variate (SNV), multiplicative scatter correction (MSC), 1st-order derivative (1st-Der), 2nd-order derivative (2nd-Der), and normalization were applied. Root mean square errors of calibration (RMSEP) was used to assess the performance accuracy of the constructed prediction models. The prediction model for total anthocyanins exhibited the highest prediction level (R_V² = 0.8273; RMSEP = 2.4277). Pre-processing combination of SNV and 1st-Der with spectral data resulted in high-performance prediction models for total chlorophyll, carotenoid, and glucosinolate contents. Pre-processing combination of S. G. filter and SNV gave the highest prediction rate for total phenolics. SNV inclusion in the pre-processing conditions was essential for developing high-performance accurate prediction models for functional components. By enabling visualization of the distribution of functional components on the hyperspectral images, PLSR prediction models will prove valuable in determining the harvest time.