Full-spectrum Partial Least Squares Research Articles

Quantitative analysis of soil potassium by near-infrared (NIR) spectroscopy combined with a three-step progressive hybrid variable selection strategy

Soil potassium is a crucial nutrient element necessary for crop growth, and its efficient measurement has become essential for developing rational fertilization plans and optimizing crop growth benefits. At present, data mining technology based on near-infrared (NIR) spectroscopy analysis has proven to be a powerful tool for real-time monitoring of soil potassium content. However, as technology and instruments improve, the curse of the dimensionality problem also increases accordingly. Therefore, it is urgent to develop efficient variable selection methods suitable for NIR spectroscopy analysis techniques. In this study, we proposed a three-step progressive hybrid variable selection strategy, which fully leveraged the respective strengths of several high-performance variable selection methods. By sequentially equipping synergy interval partial least squares (SiPLS), the random forest variable importance measurement (RF(VIM)), and the improved mean impact value algorithm (IMIV) into a fusion framework, a soil important potassium variable selection method was proposed, termed as SiPLS-RF(VIM)-IMIV. Finally, the optimized variables were fitted into a partial least squares (PLS) model. Experimental results demonstrated that the PLS model embedded with the hybrid strategy effectively improved the prediction performance while reducing the model complexity. The RMSET and RT on the test set were 0.01181% and 0.88246, respectively, better than the RMSET and RT of the full spectrum PLS, SiPLS, and SiPLS-RF(VIM) methods. This study demonstrated that the hybrid strategy established based on the combination of NIR spectroscopy data and the SiPLS-RF(VIM)-IMIV method could quantitatively analyze soil potassium content levels and potentially solve other issues of data-driven soil dynamic monitoring.

Quantitative Analysis of Biodiesel Adulterants Using Raman Spectroscopy Combined with Synergy Interval Partial Least Squares (siPLS) Algorithms

Biodiesel has emerged as an alternative to traditional fuels with the aim of reducing the impact on the environment. It is produced by the esterification of oleaginous seeds, animal fats, etc., with short-chain alcohols in an alkaline solution, which is one of the most commonly used methods. This increases the oxygen content (from the fatty acids) and promotes the fuel to burn faster and more efficiently. The accurate quantification of biodiesel is of paramount importance to the fuel market due to the possibility of adulteration, which can result in economic losses, engine performance issues and environmental concerns related to corrosion. In response to achieving this goal, in this work, synergy interval partial least squares (siPLS) algorithms in combination with Raman spectroscopy are used for the quantification of the biodiesel content. Different pretreatment methods are discussed to eliminate a large amount of redundant information of the original spectrum. The siPLS technique for extracting feature variables is then used to optimize the input variables after pretreatment, in order to enhance the predictive performance of the calibration model. Finally, the D1-MSC-siPLS calibration model is constructed based on the preprocessed spectra, the selected input variables and the optimized model parameters. Compared with the feature variable selection methods of interval partial least squares (iPLS) and backward interval partial least squares (biPLS), results elucidate that the D1-MSC-siPLS calibration model is superior to the D1-MSC-biPLS and the D1-MSC-iPLS in the quantitative analysis of adulterated biodiesel. The D1-MSC-siPLS calibration model demonstrates better predictive performance compared to the full spectrum PLS model, with the optimal determination coefficient of prediction (R2P) being 0.9899; the mean relative error of prediction (MREP) decreased from 9.51% to 6.31% and the root--mean-squared error of prediction (RMSEP) decreased from 0.1912% (v/v) to 0.1367% (v/v), respectively. The above results indicate that Raman spectroscopy combined with the D1-MSC-siPLS calibration model is a feasible method for the quantitative analysis of biodiesel in adulterated hybrid fuels.

Characterization of Apple Juice Adulteration by Attenuated Total Reflection–Mid-Infrared Spectroscopy and Partial Least Squares

Juice counterfeiting not only affects product quality but also deceives consumers into buying low-quality goods at high prices. Here is explored the feasibility of combining attenuated total reflection–mid-infrared (ATR-MIR) spectroscopy and interval-based partial least squares (PLS) and full-spectrum PLS models for identifying the adulteration of apple juice. A sample set composed of 41 concentrations of diluted juice was prepared. The adulteration concentration was obtained based on the juice spectrum and the corresponding model. The changeable moving window PLS model was shown to provide the best performance and may be an alternative to traditional approaches for quality control of juice.

Quantitative analysis of fertilizer using laser-induced breakdown spectroscopy combined with random forest algorithm.

Chemical fertilizers are important for effectively improving soil fertility, promoting crop growth, and increasing grain yield. Therefore, methods that can quickly and accurately measure the amount of fertilizer in the soil should be developed. In this study, 20 groups of soil samples were analyzed using laser-induced breakdown spectroscopy, and partial least squares (PLS) and random forest (RF) models were established. The prediction performances of the models for the chemical fertilizer content and pH were analyzed as well. The experimental results showed that the R 2 and root mean square error (RMSE) of the chemical fertilizer content in the soil obtained using the full-spectrum PLS model were .7852 and 2.2700 respectively. The predicted R 2 for soil pH was .7290, and RMSE was .2364. At the same time, the full-spectrum RF model showed R 2 of .9471 (an increase of 21%) and RMSE of .3021 (a decrease of 87%) for fertilizer content. R 2 for the soil pH under the RF model was .9517 (an increase of 31%), whereas RMSE was .0298 (a decrease of 87%). Therefore, the RF model showed better prediction performance than the PLS model. The results of this study show that the combination of laser-induced breakdown spectroscopy with RF algorithm is a feasible method for rapid determination of soil fertilizer content.

Discretized butterfly optimization algorithm for variable selection in the rapid determination of cholesterol by near-infrared spectroscopy.

The blood cholesterol level is strongly associated with cardiovascular disease. It is necessary to develop a rapid method to determine the cholesterol concentration of blood. In this study, a discretized butterfly optimization algorithm-partial least squares (BOA-PLS) method combined with near-infrared (NIR) spectroscopy is firstly proposed for rapid determination of the cholesterol concentration in blood. In discretized BOA, the butterfly vector is described by 1 or 0, which represents whether the variable is selected or not, respectively. In the optimization process, four transfer functions, i.e., arctangent, V-shaped, improved arctangent (I-atan) and improved V-shaped (I-V), are introduced and compared for discretization of the butterfly position. The partial least squares (PLS) model is established between the selected NIR variables and cholesterol concentrations. The iteration number, transfer functions and the performance of butterflies are investigated. The proposed method is compared with full-spectrum PLS, multiplicative scatter correction-PLS (MSC-PLS), max-min scaling-PLS (MMS-PLS), MSC-MMS-PLS, uninformative variable elimination-PLS (UVE-PLS), Monte Carlo uninformative variable elimination-PLS (MCUVE-PLS) and randomization test-PLS (RT-PLS). Results show that the I-V function is the best transfer function for discretization. Both preprocessing and variable selection can improve the prediction performance of PLS. Variable selection methods based on BOA are better than those based on statistics. Furthermore, I-V-BOA-PLS has the highest predictive accuracy among the seven variable selection methods. MSC-MMS can further improve the prediction ability of I-V-BOA-PLS. Therefore, BOA-PLS combined with NIR spectroscopy is promising for the rapid determination of cholesterol concentration in blood.

Hyperspectral imaging with chemometrics for non-destructive determination of cannabinoids in floral and leaf materials of industrial hemp (Cannabis sativa L.)

With the passage of the 2018 Farm Bill, industrial hemp (Cannabis sativa L.) has become a legal and economically promising crop commodity for U.S. farmers. There has been a surge of interest in growing industrial hemp for producing cannabinoids, such as cannabidiol (CBD), because of their medical potential. Quantitative determination of cannabinoids in harvested materials (primarily floral tissues) is critical for cannabinoid production and compliance testing. The concentrations of cannabinoids in hemp materials are conventionally determined using wet-chemistry chromatographic methods, which require destructive sampling, and are time-consuming, costly, and thus not suitable for on-site rapid testing. This study presents a novel effort to utilize hyperspectral imaging technology for non-destructive quantification of major cannabinoids, including CBD, THC (tetrahydrocannabinol), CBG (cannabigerol) and their acid forms in fresh floral and leaf materials of industrial hemp on a dry weight basis. Hyperspectral images in the wavelength range of 400–1000 nm were acquired from floral and leaf tissues immediately after harvest from a total of 100 industrial hemp plants of five cultivars at varied growth stages. Linear discriminant analysis showed hyperspectral imaging could identify CBD-rich/poor and THC-legal/illegal flower samples with accuracies of 99% and 97%, respectively. Quantitative models based on full-spectrum PLS (partial least squares) achieved prediction accuracies of RPD (ratio of prediction to deviation) = 2.5 (corresponding R2 = 0.84) for CBD and THC in floral tissues. Similar accuracies were obtained for their acid forms in flower samples. The predictions for CBG and its acid form in floral tissues and all six cannabinoids in leaf tissues were unsatisfactory with noticeably lower RPD values. Consistently improved accuracies were obtained by parsimonious PLS models based on a wavelength selection procedure for minimized variable collinearity. The best RPD values of approximately 2.6 (corresponding R2 = 0.85) were obtained for CBD and THC in floral materials. This study demonstrates the utility of hyperspectral imaging as a potential valuable tool for rapid quantification of cannabinoids in industrial hemp.

Near infrared spectroscopic variable selection by a novel swarm intelligence algorithm for rapid quantification of high order edible blend oil

The quantification of single oil in high order edible blend oil is a challenging task. In this research, a novel swarm intelligence algorithm, discretized whale optimization algorithm (WOA), was first developed for reducing irrelevant variables and improving prediction accuracy of hexanary edible blend oil samples. The WOA is inspired by hunting strategy of humpback whales, which mainly includes three behaviors, i.e., encircling prey, bubble-net attacking and searching for prey. In discretized WOA, positions of whales were updated and then discretized by arctangent function. The whale population performance, iteration number and whale number of WOA were investigated. To validate the performance of selected variables, partial least squares (PLS) was used to build model and predict single oil contents in hexanary blend oil. Results show that WOA-PLS can provide the best prediction accuracy compared with full-spectrum PLS, continuous wavelet transform-PLS (CWT-PLS), uninformative variable elimination-PLS (UVE-PLS), Monte Carlo uninformative variable elimination-PLS (MCUVE-PLS) and randomization test-PLS (RT-PLS). Furthermore, CWT-WOA-PLS can further produce better results with fewer variables compared with WOA-PLS.

Grey Wolf Optimizer for Variable Selection in Quantification of Quaternary Edible Blend Oil by Ultraviolet-Visible Spectroscopy.

A novel swarm intelligence algorithm, discretized grey wolf optimizer (GWO), was introduced as a variable selection tool in edible blend oil analysis for the first time. In the approach, positions of wolves were updated and then discretized by logical function. The performance of a wolf pack, the iteration number and the number of wolves were investigated. The partial least squares (PLS) method was used to establish and predict single oil contents in samples. To validate the method, 102 edible blend oil samples containing soybean oil, sunflower oil, peanut oil and sesame oil were measured by an ultraviolet-visible (UV-Vis) spectrophotometer. The results demonstrated that GWO-PLS models can provide best prediction accuracy with least variables compared with full-spectrum PLS, Monte Carlo uninformative variable elimination-PLS (MCUVE-PLS) and randomization test-PLS (RT-PLS). The determination coefficients (R2) of GWO-PLS were all above 0.95. Therefore, the research indicates the feasibility of using discretized GWO for variable selection in rapid determination of quaternary edible blend oil.

A cheap handheld NIR spectrometric system for automatic determination of methane, ethane, and propane in natural gas and biogas

In this study, a new NIR detection system using a cheap handheld NIR spectrometer, and a tungsten lamp coupled to a lab-made NIR flow cell was developed for the successful automatic quantification of methane, ethane, and propane in natural gas and biogas samples. To prepare standard gaseous mixtures for full-spectrum PLS multivariate calibration modeling and to record the NIR spectra of these mixtures and samples, this NIR detection system was connected to a flow automatic system and a gas chromatograph. The raw and second-derivative NIR spectra of the calibration set were then employed to construct PLS models using full cross-validation leave-one-out. All models presented high correlation coefficients (>0.9) and root mean square error (<5% mol mol−1) values. However, the RMSEP values using raw and preprocessed datasets were statistically similar according to the F-test at the 95% confidence level. The advantage of using raw data is the elimination of the preprocessing step for future prediction of samples to be analyzed. Once the NIR detection system has been previously calibrated via an automatic or batch process, it can be used to monitor light hydrocarbons or other gases inline (as in pipelines).

Adaptive Variable Re-weighting and Shrinking Approach for Variable Selection in Multivariate Calibration for Near-infrared Spectroscopy

Abstract With the generation of high-dimensional data from spectroscopic instruments, the role of variable selection in spectral modeling has become very important. This research proposes a new variable selection algorithm, named adaptive variable re-weighting and shrinking approach (AVRSA), based on model population analysis (MPA) and weighted bootstrap sampling (WBS). In this algorithm, WBS is used to generate sub-datasets for modeling in each iteration round, and the variable weight and space are updated by statistically evaluating the optimal sub-models. Unlike most other variable selection methods, the average prediction performance of the optimal sub-models by AVRSA must be preferable to that of the previous iteration. The best informative variables are obtained until no further optimal sub-models are generated. This method is checked on three near infrared (NIR) datasets. Three variable selection methods, including competitive adaptive reweighted sampling (CARS), MonteCarlo uninformative variable elimination (MC-UVE) and iteratively variable subset optimization (IVSO), are used for comparison. Compared with these variable selection algorithms, AVRSA selects the least informative variables, which is convenient for the development of portable instruments. Compared with the full-spectrum PLS model, the root mean square error of the validation set (RMSEP) of corn starch is decreased from 0.2614 to 0.1093, and the RMSEP of corn protein is decreased from 0.0977 to 0.0374. In addition, the RMSEP of the wheat dataset is decreased from 0.2585 to 0.2157, and the RMSEP of the wheat kernel dataset is decreased from 0.7816 to 0.6661. The results show that the proposed method is very efficient for the high-dimensional spectrum to find the best variables and improve the model's prediction performance.

Detection of glibenclamide adulterated in antidiabetic Chinese patent medicine by attenuated total reflectance -infrared spectroscopy and chemometrics

There have been many reports of adulterated Chinese patent medicine with synthetic prescription that are claimed to be “pure natural”. The present work investigates the feasibility of combining attenuated total reflectance-Mid-infrared (ATR-MIR) spectroscopy and several interval-based PLS algorithms for detecting the glibenclamide illegally adulterated in antidiabetic Chinese patent medicine (Jiangtangning). The full-spectrum PLS, four kinds of traditional interval PLS algorithms (iPLS, biPLS, siPLS and mwPLS) and a modified algorithm, i.e., a combination of mwPLS and window size optimization, named cmwPLS, were used for building calibration models. A total of 21 samples adulterated with 0–3.5% glibenclamide were prepared. The dataset was equally split into a training set and a test set for building and testing the prediction models, respectively. For those interval-based PLS, the whole wavenumber axis was divided into 20 sub-intervals. In terms of the prediction on the test set, the new cmwPLS produce the best model, followed by mwPLS. The modified algorithm can optimize automatically the window width (i.e., the number of adjacent variables used for modeling) and position. It can be concluded that cmwPLS coupled with ATR-MIR technique is a good alternative to other traditional chemical analysis for detecting the adulteration of Chinese patent medicine.

NIR spectroscopy coupled with chemometric algorithms for the prediction of cadmium content in rice samples

Fast determination of heavy metals is necessary and important to ensure the safety of crops. The potential of near-infrared spectroscopy coupled with chemometric technology for quantitative analysis of cadmium in rice was investigated. A total of 825 rice samples were collected and scanned by NIRS. The Kennard–Stone method was applied to divide the samples into calibration and validation sets. Before modeling, the spectrum was preprocessed using first derivation to reduce the baseline shift. Different chemometric tools such as interval partial least squares, moving window partial least squares, synergy interval partial least squares, and backward interval partial least squares were proposed to extract and optimize spectral interval from full-spectrum data. The performance of the calibration models generated on the basis of different regression algorithms was compared and evaluated. Results showed that the PLS models based on four chemometric algorithms outperformed the full-spectrum PLS model. Among the tools, biPLS performed better with the optimal subinterval selection. The root-mean-square error of prediction and correlation coefficient (R) of the biPLS model were 0.2133 and 0.9020, respectively. In addition, the low root-mean-square error of cross-validation was obtained in biPLS, which was 0.1756. NIRS technology combined with biPLS could be considered as an effective and convenient tool for primary screening and measuring of cadmium content in rice. In comparison with classical methodologies, this new technology was beneficial because of its eco-friendliness, fast analysis, and virtually no sample preparation required.

Bio-inspired algorithm for variable selection in i-PLSR to determine physical properties, thorium and rare earth elements in soils from Brazilian semiarid region

Studies regarding physical parameters and Rare Earth Elements (REEs) in soils are essential for agriculture and raw material extraction. The determination of such parameters is costly and time-consuming. On the other hand, Near-Infrared Spectroscopy (NIRS) is a low cost, non-destructive, and fast alternative to predict REEs and physical properties in soils. Moreover, the specific wavelengths or intervals correlated to target properties are not clearly identified in the spectra, drawing attention to using the variable selection algorithm to resolve this problem. In this sense, this study aimed to develop and test the bio-inspired variable selection method known as Firefly intervals Partial Least Square Regression (FF-iPLSR). This heuristic approach is based on the attractiveness between fireflies as swarm behavior when searching for food. The performance of the FF-i-PLSR was evaluated using six soil profiles from the Brazilian semiarid region using raw data and the preprocessing MSC, SNV, baseline adjusts, and Savitzky-Golay derivative. The following variables were quantified: sand, silt, clay, Th, and total REE. Comparatively, four chemometrics methods were used: full-spectrum PLS, PLS based on variable intervals (iPLS), and the Successive Projections Algorithm for iPLS (iSPA-PLS). The proposed algorithm for variable interval selection obtained a well-adjusted and more parsimonious chemometric model, mainly for silt, sand, and clay, with lower LV’s and variable intervals than the comparative models. These results indicated the robustness of the proposed algorithm. The models’ quality parameters showed that FF-iPLS achieved low average values for RMSEP, bias, and REP. Thus, the proposed algorithm of variables interval selection FF-iPLS is an interesting tool for analyzing environmental matrices such as soil. However, more studies are necessary to evaluate the algorithm’s efficiency using other samples and environmental conditions.

An Effective Prediction Approach for Moisture Content of Tea Leaves Based on Discrete Wavelet Transforms and Bootstrap Soft Shrinkage Algorithm

The traditional method used to determine the moisture content of tea leaves is time consuming and destructive. To address this problem, an effective and non-destructive prediction method based on near-infrared spectroscopy (NIRS) is proposed in this paper. This new method combines discrete wavelet transforms (DWT) with the bootstrap soft shrinkage algorithm (BOSS). To eliminate uninformative or interfering variables, DWT is applied to remove the noise in the spectral data by decomposing the origin spectrum into six layers. BOSS is used to select informative variables by reducing the dimensions of the sub-layers’ reconstruction spectrum. After selecting the effective variables using DWT and BOSS, a prediction model based on partial least squares (PLS) is built. To validate effectiveness and stability of the prediction model, full-spectrum PLS, genetic algorithm PLS (GA-PLS), and interval PLS (iPLS) were compared with the proposed method. The experiment results illustrate that the proposed prediction model outperforms the other classical models considered in this study and shows promise for the prediction of the moisture content in Yinghong No. 9 tea leaves.

Exploring relevant wavelength regions for estimating soil total carbon contents of rice fields in Madagascar from Vis-NIR spectra with sequential application of backward interval PLS

ABSTRACT Laboratory visible and near-infrared (Vis-NIR) spectroscopy with partial least squares (PLS) regression can be used to determine the soil carbon (C) content, and the waveband selection procedures can refine the predictive ability. However, individually selected wavebands are not always the same depending on the location, scale, and approach. To simplify the variable selection issue, some methods for selecting wavelength regions instead of individual wavebands have been proposed. In this study, we explore relevant wavelength regions for predicting the total carbon (TC) content of lowland and upland soils in Madagascar from Vis-NIR spectroscopy using a dynamic version of backward interval PLS (biPLS) regression. The predictive ability of dynamic biPLS was compared with that of standard full-spectrum PLS (FS-PLS) using the cross-validated coefficient of determination (R 2), root mean squared error (RMSE), and ratio of performance to interquartile distance (RPIQ). The biPLS models using reflectance (R 2 = 0.877, RMSE = 0.690) and first derivative reflectance (FDR) (R 2 = 0.940, RMSE = 0.494) data sets showed better predictive accuracy than the FS-PLS models using reflectance (R 2 = 0.826, RMSE = 0.809) and FDR (R 2 = 0.933, RMSE = 0.518) data sets, the spectral efficiency was improved. By using biPLS to predict soil TC, the model was simplified by using only four selected wavelength regions in the reflectance (400–490, 1402–1440, 1846–1980 and 2151–2283 nm) and FDR (652–687, 1322–1443, 1856–1985, and 2290–2400 nm) data sets, which yielded reliable (RPIQ > 2.5) predictions.

Determination of Adulteration Content in Extra Virgin Olive Oil Using FT-NIR Spectroscopy Combined with the BOSS-PLS Algorithm.

This work applied the FT-NIR spectroscopy technique with the aid of chemometrics algorithms to determine the adulteration content of extra virgin olive oil (EVOO). Informative spectral wavenumbers were obtained by the use of a novel variable selection algorithm of bootstrapping soft shrinkage (BOSS) during partial least-squares (PLS) modeling. Then, a PLS model was finally constructed using the best variable subset obtained by the BOSS algorithm to quantitative determine doping concentrations in EVOO. The results showed that the optimal variable subset including 15 wavenumbers was selected by the BOSS algorithm in the full-spectrum region according to the first local lowest value of the root-mean-square error of cross validation (RMSECV), which was 1.4487 % v/v. Compared with the optimal models of full-spectrum PLS, competitive adaptive reweighted sampling PLS (CARS–PLS), Monte Carlo uninformative variable elimination PLS (MCUVE–PLS), and iteratively retaining informative variables PLS (IRIV–PLS), the BOSS–PLS model achieved better results, with the coefficient of determination (R2) of prediction being 0.9922, and the root-mean-square error of prediction (RMSEP) being 1.4889 % v/v in the prediction process. The results obtained indicated that the FT-NIR spectroscopy technique has the potential to perform a rapid quantitative analysis of the adulteration content of EVOO, and the BOSS algorithm showed its superiority in informative wavenumbers selection.

Laboratory Visible and Near-Infrared Spectroscopy with Genetic Algorithm-Based Partial Least Squares Regression for Assessing the Soil Phosphorus Content of Upland and Lowland Rice Fields in Madagascar

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.

Simultaneous Determination of Several Fiber Contents in Blended Fabrics by Near-Infrared Spectroscopy and Multivariate Calibration

The qualitative and quantitative determination of the components of textile fibers takes an important position in quality control. A fast and nondestructive method of simultaneously analyzing four fiber components in blended fabrics was studied by near-infrared (NIR) spectroscopy combined with multivariate calibration. Two sample sets including 39 and 25 samples were designed by simplex mixture lattice design methods and used for experiment. Four components include wool, polyester, polyacrylonitrile, and nylon and their mixture is one of the most popular formulas of textiles. Uninformative variable elimination-partial least squares (UVEPLS) and the full-spectrum partial least squares (PLS) were used as the tool. On the test set, the mean standard error of prediction (SEP) and the mean ratio of the standard deviation of the response variable and SEP (RPD) of the full-spectrum PLS model and UVEPLS model were 0.38, 0.32 and 7.6, 8.3, respectively. This result reveals that the UVEPLS can construct local models with acceptable and better performance than the full-spectrum PLS. It indicates that this method is valuable for nondestructive analysis in the field of wool content detection since it can avoid time-consuming, costly, and laborious wet chemical analysis.

Quantifying several adulterants of notoginseng powder by near-infrared spectroscopy and multivariate calibration.

The authentication of traditional Chinese medicine (TCM) is critically important for public-health and economic terms. Notoginseng, a classical TCM of high economic and medical value, could be easily adulterated with Sophora flavescens powder (SFP), corn flour (CF) or other analogues of low-grade (ALG) because of their similar tastes, appearances and much lower cost. The main objective of this study was to evaluate the feasibility of applying of near-infrared (NIR) spectroscopy and multivariate calibration for identifying and quantifying several common adulterants in notoginseng powder. Two datasets were prepared for experiment. The competitive adaptive reweighted sampling (CARS) was used to select informative variables. Two different schemes were used for sample set partition. Model population analysis (MPA) was made. The results showed that, the constructed partial least squares (PLS) model using a reduced set of variables from CARS can provide superior performance to the full-spectrum PLS model. Also, the sample set partition is very of great importance. It seems that the combination of NIR spectroscopy, CARS and PLS is feasible to quantify common adulterants in notoginseng powder.

Fast quantitative detection of sesame oil adulteration by near-infrared spectroscopy and chemometric models

Adulteration of foods has been known to exist for a long time and various analytical tests have been reported to address this problem. Among them, authenticity of sesame oil has attracted much attention. Near-infrared (NIR) spectral quantitative detection models of sesame oil adulterated with other oils are constructed by chemometric methods, i.e., competitive adaptive reweighted sampling (CARS), elastic component regression (ECR) and partial least squares (PLS). Sixty samples adulterated with different proportions of five kinds of other oils of lower price were scanned by a Fourier-transform-NIR spectrometer and the NIR spectra were collected in 4500–10000 cm−1 region by transmission mode. All samples were divided into the training set and an independent test set. Model population analysis has also been carried out and confirms the importance of selecting representative samples. The experimental results indicate that the PLS model using only 10 variables from CARS and the ECR model show similar performance and both are superior to the full-spectrum PLS model. CARS focuses on selecting variables and ECR focuses on optimizing the parameters, implying that both roads lead to the same destination. It seems that NIR technique combined with CARS or ECR is feasible for rapidly detecting sesame oil adulterated with other vegetable oils.