An Modified PLSR Method in Prediction

In this paper, the influence of economic variables on the annual electricity consumption in Beijing in 2000-2013 has been investigated. The purpose is to find out their relationship with single data sets and multivariate statistic methods. The multivariate methods used in this paper include ordinary least squares regression (OLSR), principal component regression (PCR), partial least squares regression (PLSR), and modified partial least squares regression (MPLSR). In comparison of these methods, the PLSR model is shown to perform better than the others. The effectiveness of the electricity consumption prediction models is illustrated and verified based on the practical data sets of electricity consumption in Beijing.

Prediction models based on multivariate statistical methods and their applications for predicting railway freight volume

As a laboratory proximal sensing technique, the capability of visible and near-infrared (Vis-NIR) diffused reflectance spectroscopy with partial least squares (PLS) regression to determine soil properties has previously been demonstrated. However, the evaluation of the soil phosphorus (P) content—a major nutrient constraint for crop production in the tropics—is still a challenging task. PLS regression with waveband selection can improve the predictive ability of a calibration model, and a genetic algorithm (GA) has been widely applied as a suitable method for selecting wavebands in laboratory calibrations. To develop a laboratory-based proximal sensing method, this study investigated the potential to use GA-PLS regression analyses to estimate oxalate-extractable P in upland and lowland soils from laboratory Vis-NIR reflectance data. In terms of predictive ability, GA-PLS regression was compared with iterative stepwise elimination PLS (ISE-PLS) regression and standard full-spectrum PLS (FS-PLS) regression using soil samples collected in 2015 and 2016 from the surface of upland and lowland rice fields in Madagascar (n = 103). Overall, the GA-PLS model using first derivative reflectance (FDR) had the best predictive accuracy (R2 = 0.796) with a good prediction ability (residual predictive deviation (RPD) = 2.211). Selected wavebands in the GA-PLS model did not perfectly match wavelengths of previously known absorption features of soil nutrients, but in most cases, the selected wavebands were within 20 nm of previously known wavelength regions. Bootstrap procedures (N = 10,000 times) using selected wavebands also confirmed the improvements in accuracy and robustness of the GA-PLS model compared to those of the ISE-PLS and FS-PLS models. These results suggest that soil oxalate-extractable P can be predicted from Vis-NIR spectroscopy and that GA-PLS regression has the advantage of tuning optimum bands for PLS regression, contributing to a better predictive ability.

The objective of using regression is to explain the variation in one or more response variables by associating the variation with proportional variation in one or more explanatory variables. However, if the number of independent variables is multiple, they tend to be highly collinear and this contributes to multicollinearity problem. For instance, Ridge Regression (RR), Principal Component Regression (PCR), and Partial Least Squares Regression (PLSR) are some of the prediction methods used to handle dataset with multicollinearity. In addition, another problem that arises is the existence of outlying objects in a dataset. The effect of outlying data points in the presence of multicollinearity problem could be reduced with the implementation of robust regression method. A recently studied robust PLSR, which is called Partial Robust M-Regression (PRM) is found to be able in dealing with multicollinearity and outliers simultaneously. This method was employed in this study. Throughout this study, five methods of regression were chosen; OLS, RR, PCR, PLSR, and PRM, to compare which is the best method in their predictive ability. To compare these five regression methods, a simulation study had been conducted, and the mean square error of β estimate (MSE(β)) was calculated. The simulation results show that PRM outperforms other method in the presence of multicollinearity, outliers and leverage points.

Revisiting useful approaches to data-rich macroeconomic forecasting

Principal component analysis (PCA) and the non-hierarchical clustering analysis (K-means) were used to characterize the most important variables from carcass and meat quality traits of crossbred cattle. Additionally, partial least square (PLS) regression analysis was applied between the carcass measurements and meat quality traits on the classes defined by the cluster analysis. Ninety-seven non-castrated F1 Angus-Nellore bulls feedlot finished were used. After slaughter, hot carcass weight, carcass yield, cold carcass weight, carcass weight losses, pH, and backfat thickness (BFT) were measured. Subsequently, samples of the longissimus thoracis were collected to analyze shear force (SF), cooking loss (CL), meat color (L*, chroma, and hue), intramuscular fat, protein, collagen, moisture, and ashes. Principal component 1 (PC1) was correlated with colorimetric variables, while PC2 was correlated with carcass weights. Afterwards, three clusters (k = 3) were formed and projected in the gradient defined by PC1 and PC2 and allowed distinguishing groups with divergent values for collagen, protein, moisture, CL, SF, and BFT. Animals from high chroma group presented meat with more attractive colors and tenderness (SF = 1.97 to 4.84kg). Subsequently, the PLS regression on the three chroma groups revealed a good fitness and the coefficients are used to predict the chroma variable from the explanatory variables, which may have practical importance in attempts to predict meat color from carcass and meat quality traits. Thus, PCA, K-means, and PLS regression confirmed the relationship between meat color and tenderness.

The present study was performed to develop Near-infrared spectroscopy based prediction method for the quantification of the maize flour adulteration in chickpea flour. Adulterated samples of Chickpea flour (besan) were prepared by spiking different concentrations of maize flour with pure Chickpea flour in the range of 1–90% (w/w). The spectra of pure Chickpea flour, pure maize flour, and adulterated samples of Chickpea flour with maize flour were acquired as the logarithm of reciprocal of reflectance (log 1/R) in the entire Visible-NIR wavelength range of 400–2498 nm. The acquired spectra were pre-processed by Ist derivative, standard normal variate, and detrending. The calibration models were developed using modified partial least square regression (MPLSR), partial least square regression and principal component regression. The optimal model was selected on the basis of highest values of the coefficient of determination (RSQ), one minus variance ratio (1-VR) and lowest values of standard errors of calibration (SEC), and standard error of cross-validation (SECV). MPLSR model having RSQ and 1-VR value of 0.999 and 0.996 having SEC and SECV value of 1.092 and 2.042 was developed for quantification of maize flour adulteration in chickpea flour. Cross validation and external validation of the developed models resulted in RSQ of 0.999, 0.997 and standard error of prediction of 1.117, and 2.075, respectively.Supplementary InformationThe online version contains supplementary material available at 10.1007/s13197-022-05456-7.

Prediction of soluble solids content using near-infrared spectra and optical properties of intact apple and pulp applying PLSR and CNN

Considering the interest in the Eucalyptus benthamii species and the search for alternatives to determine some physical properties in a fast and reliable way, the objective of this study was to build multivariate calibration models through the near infrared spectroscopy (NIR) technique and partial least squares regression (PLS) for wood basic density (BD) and chip moisture (U). Trees were sampled in five diametric classes and used to evaluate DB, as a function of 3 ages and 3 production regions of E. benthamii. We considered only plantations at 7 years of age in the harvest phase and chip samples considering pre-defined intervals of ten days, from the date of tree harvest to 90 days, in two seasons of the year (winter and spring) for moisture analysis. For DB and U, NIR models were calibrated and validated using partial least squares (PLS) regression. Calibration models were evaluated by correlation coefficients (R²), root mean square error (RMSE), and variance performance ratio (RPD). The models for near infrared (NIR) spectroscopy showed R² values ranging from 0.60 to 0.68 for basic density and 0.72 for moisture. The best model for DB observed was the one that considered only the DAP samples. It was concluded that the NIR technique was suitable for estimating the properties of moisture and wood density in this evaluated species, E. benthamii.

The objective of this study was to compare the predictions of the protein contents and hardness values by partial least squares regression (PLSR) and principal components regression (PCR) models for bulk samples of Canadian wheat, which were obtained from different locations and crop years. Wheat samples of Canada Western Red Spring (CWRS), Canada Western Hard White Spring (CWHWS), Canada Western Soft White Spring (CWSWS), and Canada Prairie Spring Red (CPSR) classes were obtained from nearby agricultural farms in the main wheat growing locations in the Provinces of Alberta, Saskatchewan, and Manitoba from 2007, 2008, and 2009 crop years. Wheat samples were conditioned to moisture levels of 13, 16, and 19 % (wet basis) and pooled together for developing the regression models. A database of the near-infrared (NIR) hyperspectral image cubes of bulk samples of wheat classes was created in the wavelength region of 960–1,700 nm with 10 nm intervals. Reference protein contents and hardness values were determined using the Dumatherm method and single kernel characterization system (SKCS), respectively. A tenfold cross-validation was used for the ten-factor partial least squares regression (PLSR) and principal components regression (PCR) models for prediction purposes. Prediction performances of regression models were assessed by calculating the estimated mean square errors of prediction (MSEP), standard error of cross-validation (SECV), and correlation coefficient (r). Using the full data set in the protein prediction study, the ten-component PLSR model gave 1.76, 1.33, and 0.68 for the estimated MSEP, SECV, and r, respectively, which were better than the results for the ten-component PCR model (2.02, 1.42, and 0.62, respectively). For the hardness prediction, the estimated MSEP, SECV, and r values were 147.7, 12.15, and 0.82, respectively, for the ten-component PLSR model using the full data set. The PLSR models prediction performances outperformed the PCR models for predicting protein contents and hardness of wheat.

Variable selection can improve the robustness and prediction accuracy of partial least squares (PLS) regression models and decrease the calculation time by selecting the optimal subset of variables in multivariate calibration. In this study, the performance of two variable selection methods for wavelength interval and individual wavelength coupled with partial least squares regression are investigated by employing the experimental data of asiaticoside (AS) and madecassoside (MS) contents in centella total glucosides (CTG) and a public dataset of corn. The studied variable selection methods include interval partial least squares regression ( iPLS), backward interval partial least squares ( biPLS), synergy interval partial least squares regression ( siPLS), competitive adaptive reweighted sampling (CARS), uninformative variable elimination (UVE) and variable importance in projection (VIP). The results show that the implementation of variable selection methods improved the performance of the model compared with full-spectrum modeling. All variable selection methods improved the prediction of AS or MS contents in CTG. When latent variables for PLS models are less than 10 in the practical application, the RPD value of AS models by iPLS method is 7.5, and the RPD value of MS models by biPLS method is 2.9. The results of wavelength interval selection are better than individual wavelength selection, especially for iPLS and biPLS. The same results were obtained with the public data for moisture in corn, and the RPD value of biPLS model of moisture is 1.6. Therefore, the wavelength interval selection methods, such as iPLS or biPLS, are appropriate for improving the PLS model’s accuracy and robustness to determine the target components’ contents in solid samples.

Unification of neural and statistical methods as applied to materials structure-property mapping

Quantification of bioactive gentiopicroside in the medicinal plant Gentiana scabra Bunge using near infrared spectroscopy

Feasibility study on the use of a portable micro near infrared spectroscopy device for the “in vineyard” screening of extractable polyphenols in red grape skins

Knowledge of subject-specific muscle volumes may be used as surrogates for evaluating muscle strength and power generated by 'fat-free' muscle mass. This study presents population-based statistical learning approaches for predicting 'fat-free' muscle volume from known anthropometric measurements. Using computed tomography (CT) imaging data to obtain lower-limb muscle volumes from 50 men and women, this study evaluated six statistical learning methods for predicting muscle volumes from anthropometric measurements: (i) stepwise regression, (ii) linear support vector machine (SVM), (iii) 2nd-order polynomial SVM, (iv) linear partial least squares regression (PLSR), (v) quadratic PLSR, and (vi) 3rd-order spline fit PLSR. These techniques have successfully been demonstrated in bioengineering applications and freely available in open-source toolkits. Analysis revealed that separating a general population into sexes and/or cohorts based on adipose level may improve prediction accuracies. The most important measures that statistically influence muscle volume predictions were shank girth, followed by sex and finally leg length, as identified using stepwise regression. SVM learning predicted muscle volume with an accuracy of 85 ± 4% when using linear interpolation, but performed poorly with an accuracy of 59 ± 6% using polynomial interpolation. The simpler linear PLSR exhibited muscle volume prediction accuracy of 87 ± 2%, while quadratic PLSR was slightly reduced at 82 ± 3%. For the spline fit PLSR, high accuracy was observed on the training data set (~ 99%) but over-fitting (a drawback of high-interpolation methods) resulted in erroneous predictions on testing data, and hence, the model was deemed unsuitable. In conclusion, use of linear PLSR models with variables of sex, leg length, and shank girth is a useful tool for predicting 'fat-free' muscle volume.