Molecules, Vol. 28, Pages 5379: Synchronously Predicting Tea Polyphenol and Epigallocatechin Gallate in Tea Leaves Using Fourier Transform–Near-Infrared Spectroscopy and Machine Learning

Molecules, Vol. 28, Pages 5379: Synchronously Predicting Tea Polyphenol and Epigallocatechin Gallate in Tea Leaves Using Fourier Transform–Near-Infrared Spectroscopy and Machine Learning

Molecules doi: 10.3390/molecules28145379

Authors: Sitan Ye Haiyong Weng Lirong Xiang Liangquan Jia Jinchai Xu

Tea polyphenol and epigallocatechin gallate (EGCG) were considered as key components of tea. The rapid prediction of these two components can be beneficial for tea quality control and product development for tea producers, breeders and consumers. This study aimed to develop reliable models for tea polyphenols and EGCG content prediction during the breeding process using Fourier Transform–near infrared (FT-NIR) spectroscopy combined with machine learning algorithms. Various spectral preprocessing methods including Savitzky–Golay smoothing (SG), standard normal variate (SNV), vector normalization (VN), multiplicative scatter correction (MSC) and first derivative (FD) were applied to improve the quality of the collected spectra. Partial least squares regression (PLSR) and least squares support vector regression (LS-SVR) were introduced to establish models for tea polyphenol and EGCG content prediction based on different preprocessed spectral data. Variable selection algorithms, including competitive adaptive reweighted sampling (CARS) and random forest (RF), were further utilized to identify key spectral bands to improve the efficiency of the models. The results demonstrate that the optimal model for tea polyphenols calibration was the LS-SVR with Rp = 0.975 and RPD = 4.540 based on SG-smoothed full spectra. For EGCG detection, the best model was the LS-SVR with Rp = 0.936 and RPD = 2.841 using full original spectra as model inputs. The application of variable selection algorithms further improved the predictive performance of the models. The LS-SVR model for tea polyphenols prediction with Rp = 0.978 and RPD = 4.833 used 30 CARS-selected variables, while the LS-SVR model build on 27 RF-selected variables achieved the best predictive ability with Rp = 0.944 and RPD = 3.049, respectively, for EGCG prediction. The results demonstrate a potential of FT-NIR spectroscopy combined with machine learning for the rapid screening of genotypes with high tea polyphenol and EGCG content in tea leaves.