Synchronously Predicting Tea Polyphenol and Epigallocatechin Gallate in Tea Leaves Using Fourier Transform-Near-Infrared Spectroscopy and Machine Learning.

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.

Rapid prediction method of ZIF-8 immobilized Candida rugosa lipase activity by near-infrared spectroscopy.

Candida rugosa lipase (CRL, EC3.1.1.3) is one of the main enzymes synthesizing esters, and ZIF-8 was chosen as an immobilization carrier for lipase. Enzyme activity testing often requires expensive reagents as substrates, and the experiment processes are time-consuming and inconvenient. As a result, a novel approach based on near-infrared spectroscopy (NIRs) was developed for predicting CRL/ZIF-8 enzyme activity. The absorbance of the immobilized enzyme catalytic system was evaluated using UV-Vis spectroscopy to investigate the amount of CRL/ZIF-8 enzyme activity. The powdered samples' near-infrared spectra were obtained. The sample's enzyme activity data were linked with each sample's original NIR spectra to establish the NIR model. A partial least squares (PLS) model of immobilized enzyme activity was developed by coupling spectral preprocessing with a variable screening technique. The experiments were completed within 48 h to eliminate inaccuracies between the reduction in enzyme activity with increasing laying-aside time throughout the test and the NIRs modeling. The root-mean-square error of cross-validation (RMSECV), the correlation coefficient of validation set (R) value, and the ratio of prediction to deviation (RPD) value were employed as assessment model indicators. The near-infrared spectrum model was developed by merging the best 2nd derivative spectral preprocessing with the Competitive Adaptive Reweighted Sampling (CARS) variable screening method. This model's root-mean-square error of cross-validation (RMSECV) was 0.368 U/g, the correlation coefficient of calibration set (R_cv) value was 0.943, the root-mean-square error of prediction (RMSEP) set was 0.414 U/g, the correlation coefficient of validation set (R) value was 0.952, and the ratio of prediction to deviation (RPD) was 3.0. The model demonstrates that the fitting relationship between the predicted and the reference enzyme activity value of the NIRs is satisfactory. The findings revealed a strong relationship between NIRs and CRL/ZIF-8 enzyme activity. As a result, the established model could be implemented to quantify the enzyme activity of CRL/ZIF-8 quickly by including more variations of natural samples. The prediction method is simple, rapid, and adaptable to be the theoretical and practical basis for further studying other interdisciplinary research work in enzymology and spectroscopy.

Preliminary investigation into the prediction of indicators of beef spoilage using Raman and Fourier transform infrared spectroscopy.

The objective of this study was to assess the potential to predict the microbial beef spoilage indicators by Raman and Fourier transform infrared (FT-IR) spectroscopies. Vacuum skin packaged (VSP) beef steaks were stored at 0 °C, 4 °C, 8 °C and under a dynamic temperature condition (0 °C âˆ¼ 4 °C âˆ¼ 8 °C, for 36 d). Total viable count (TVC) and total volatile basic nitrogen (TVB-N) were obtained during the storage period along with spectroscopic data. The Raman and FTIR spectra were baseline corrected, pre-processed using Savitzky-Golay smoothing and normalized. Subsequently partial least squares regression (PLSR) models of TVC and TVB-N were developed and evaluated. The root mean squared error (RMSE) ranged from 0.81 to1.59 (log CFU/g or mg/100 g) and the determination coefficient (R2) from 0.54 to 0.75. The performance of PLSR model based on data fusion (combination of Raman and FT-IR data) is better than that based on Raman spectra and similar to that of FT-IR. Overall, Raman spectroscopy, FT-IR spectroscopy, and a combination of both exhibited a potential for the prediction of the beef spoilage.

Rapid prediction method of α-Glycosidase inhibitory activity of Coreopsis tinctoria extract from different habitats by near infrared spectroscopy.

α-Glucosidase is one of the main enzymes causing elevated blood glucose, and Coreopsis tinctoria extract can be used as a natural inhibitor of α-Glucosidase. Therefore, a new method was proposed for predicting the inhibitory activity on α-Glucosidase of Coreopsis tinctoria extract based on near infrared spectroscopy. The absorbance of the inhibitory system was measured by ultraviolet spectroscopy, which was used to study the inhibitory activity on a-glucosidase of Coreopsis tinctoria extract. The near infrared spectra of the solid samples were collected. By selecting spectral preprocessing and optimizing spectral bands, a rapid prediction model of the inhibitory activity was established by partial least squares regression. The root mean square error of cross-validation (RMSECV), correlation coefficient (R) value and the ratio of prediction to deviation (RPD) value were used as indicators of the evaluation model. The near infrared spectrum model was established by combining the best spectral preprocessing of the continuous wavelet transform (CWT) and the best spectral band. The root mean square error of cross-validation (RMSECV) of this model was 0.815%, the correlation coefficient (R) value was 0.942, and the ratio of prediction to deviation (RPD) was 3.0. The root mean square error of prediction (RMSEP) of the model by prediction set was 0.819%, the correlation coefficient (R) value was 0.950, and the RPD was 3.2. The model shows that the fitting relationship between the predicted inhibition value and the reference inhibition value of the near infrared spectral model is good. The results showed that there was a good correlation between near infrared spectroscopy and the inhibitory activity of Coreopsis tinctoria extract. Thus, the established model was robust and effective and could be used for rapid quantification of α-Glucosidase inhibitory activity. The prediction method is simple and rapid, and can be extended to study the inhibition of other medicinal plants.

Rapid prediction of pollutants behaviours under complicated gate control for the middle route of South-to-North water transfer project.

Many crossing hydraulic structures have been constructed in the Middle Route of the South-to-North Water Transfer Project (MR-SNWTP), which increases the likelihood of sudden water pollution accidents. After an accident, managers need to assess the extent of pollution under conditions of gate control, and it's necessary to make suitable emergency control decision under this assessment. Therefore, we researched the rapid prediction of pollutants behaviours under conditions of complicated gate control in this paper, by presenting three characteristic parameters of pollutant migration and diffusion. According to the simulation results, the influencing reasons and rapid prediction formulas for the characteristic parameters (peak transport distance, pollutant longitudinal length and peak concentration) after a sudden water-soluble pollution accident are proposed. Also, the approval results show that the formulas can accurately predict the location and range of the pollutant after the emergency accident. Finally, the rapid prediction formulas for the characteristic parameters played a fundamental role in the decisions involved in the Emergency Environmental Decision Support System is proved by two application examples.

E-nose based rapid prediction of early mouldy grain using probabilistic neural networks.

In this paper, early mouldy grain rapid prediction method using probabilistic neural network (PNN) and electronic nose (e-nose) was studied. E-nose responses to rice, red bean, and oat samples with different qualities were measured and recorded. E-nose data was analyzed using principal component analysis (PCA), back propagation (BP) network, and PNN, respectively. Results indicated that PCA and BP network could not clearly discriminate grain samples with different mouldy status and showed poor predicting accuracy. PNN showed satisfying discriminating abilities to grain samples with an accuracy of 93.75%. E-nose combined with PNN is effective for early mouldy grain prediction.