Partial Least Squares Regression Model Research Articles

Estimating Soil Erodible Fraction Using Multivariate Regression and Proximal Sensing Data in Arid Lands, South Egypt

Estimating soil erodible fraction based on basic soil properties in arid lands is a valuable research topic in the field of soil science and land management. The Proximal Sensing (PS) technique offers a non-destructive and efficient method to assess wind erosion potential in arid regions. By using Partial Least Squares Regression (PLSR) and Support Vector Machine (SVM) models and combining soil texture and chemical properties, determined through Visible-Near Infrared (vis-NIR) spectroscopy in 96 soil samples, this study aims to predict soil erodibility, soil organic matter (SOM), and calcium carbonate equivalent (CaCO3) in arid lands located in Elkobaneyya Valley, Aswan Governorate, Egypt. Results showed that the soil erodibility fraction (EF-Factor) had the highest values and possessed a strong relationship between slope and SOM of 0.01% in determining soil erodibility. The PLSR model performed better than SVM for estimating SOM, CaCO3, and EF-Factor. Furthermore, the results showed that the spectral responses of CaCO3 were observed in separate places in the wavelengths of 570, 649, 802, 1161, 1421, 1854, and 2362 nm, and the wavelengths with SOM parameter were 496, 658, 779, 1089, 1417, 1871, and 2423 nm. The EF-factor shows the highest significant correlation with spectral reflectance values at 526, 688, 744, 1418, 1442, 2292, and 2374 nm. The accuracy and performance of the PLSR model in estimating the EF-Factor using spectral reflectance data and the distribution of data points for both the calibration and validation data-sets indicate a good accuracy of the PLSR model, with RMSE values of 0.0921 and 0.0836 Mg h MJ−1 mm−1, coefficient of determination (R2) values of 0.931 and 0.76, and RPD values of 2.168 and 2.147, respectively.

Automated and non-destructive estimation of soluble solid content of tomatoes on the plant under variable light conditions

In this study, a method is proposed to deal with the variable light conditions in a greenhouse to non-destructively predict the soluble solid content (SSC) of tomatoes on the plant. It was investigated how well the SSC – measured as °Brix – of tomatoes could be predicted based on spectral data in the range of 470–900 nm, where data acquired in situ (in the greenhouse) was compared to post-harvest data captured under controlled laboratory conditions. To deal with the variation in illumination in the greenhouse, a dynamic-calibration method is proposed, using a grey reference in the image. Ground-truth SSC data of the tomatoes was acquired using a refractometer. Data was collected of three different types of truss tomatoes with a wide range of SSC. Different PLS regression models were then trained on the spectral data in relation to the refractometer values. Trained and tested on all types, the in situ measurements showed a predicted coefficient of determination on the test set, Q2, of 0.95 with a Root Mean Squared Error of Prediction (RMSEP) of 0.29 °Brix using the dynamic calibration, and a Q2 of 0.93 with RMSEP of 0.35 °Brix without using the dynamic-calibration method. The post-harvest measurements resulted in a Q2 of 0.95 with RMSEP of 0.31 °Brix. The results show that spectral imaging using dynamic calibration is applicable for in situ non-destructive prediction of SSC. This method enables high-throughput and non-destructive quality estimation of fruits on the plant in commercial greenhouse conditions.

A fresh-cut papaya freshness prediction model based on partial least squares regression and support vector machine regression

This study investigated the physicochemical and flavor quality changes in fresh-cut papaya that was stored at 4 °C. Multivariate statistical analysis was used to evaluate the freshness of fresh-cut papaya. Aerobic plate counts were selected as a predictor of freshness of fresh-cut papaya, and a prediction model for freshness was established using partial least squares regression (PLSR), and support vector machine regression (SVMR) algorithms. Freshness of fresh-cut papaya could be well distinguished based on physicochemical and flavor quality analyses. The aerobic plate counts, as a predictor of freshness of fresh-cut papaya, significantly correlated with storage time. The SVMR model had a higher prediction accuracy than the PLSR model. Combining flavor quality with multivariate statistical analysis can be effectively used for evaluating the freshness of fresh-cut papaya.

Machine Learning and Feature Selection for soil spectroscopy. An evaluation of Random Forest wrappers to predict soil organic matter, clay, and carbonates

Soil spectroscopy estimates soil properties using the absorption features in soil spectra. However, modelling soil properties with soil spectroscopy is challenging due to the high dimensionality of spectral data. Feature Selection wrapper methods are promising approaches to reduce the dimensionality but are barely used in soil spectroscopy. The aim of this study is to evaluate the performance of two feature selection wrapper methods, Sequential Forward Selection (SFS) and Sequential Flotant Forward Selection (SFFS) built using the Random Forest (RF) algorithm, for dimensionality reduction of spectral data and predictive modelling of modelling soil organic matter (SOM), clay and carbonates. The reflectance of 100 soil samples, acquired from Sierra de las Nieves (Spain), was measured under laboratory conditions using ASD FieldSpec Pro JR. Four different datasets were obtained after applying two spectral preprocessing methods to raw spectra: raw spectra, Continuum Removal (CR), Multiplicative Scatter Correction (MSC), and a so-called “Global” dataset composed of raw, CR and MSC features. The performance of RF models built with feature selection methods was compared to that of Partial Least Squares Regression (PLSR) and RF (alone).RF models built with SFS and SFFS outperformed PLSR and RF alone models: The best RF models with feature selection had a respective ratio of performance to interquartile distance of 1.93, 0.38 and 2.56. PLSR models had an accuracy of 1.41, 0.29 and 1.81 for SOM, carbonates, and clay, respectively. RF alone had a respective performance of 1.29, 0.29 and 1.81. The application of feature selection wrapper methods reduced the number of features to less than 1 % of the starting features. Features were selected across all spectra for SOM and clay, and around 900 nm, 1900 nm, and 2350 nm for carbonates. However, feature selection highlighted features around 1100 nm in SOM modelling, as well as other features around 2200 nm, which is considered a main absorption feature of clay. The application of feature selection with Random Forest was very important in improving modelling accuracy, reducing the redundant features and avoiding the curse of dimensionality or Hughes effect. Thus, this research showed an alternative to dimensionality reduction approaches that have been applied to date to model soil properties with spectroscopy and paves the way for further scientific investigation based on feature selection methods and machine learning.

Rapid estimates of leaf litter chemistry using reflectance spectroscopy

Measuring the chemical traits of leaf litter is important for understanding plants’ influence on nutrient cycles, including through nutrient resorption and litter decomposition, but conventional leaf trait measurements are often destructive and labor-intensive. Here, we develop and evaluate the performance of partial least-squares regression models that use reflectance spectra of intact or ground leaves to estimate leaf litter traits, including carbon and nitrogen concentration, carbon fractions, and leaf mass per area (LMA). Our analyses included more than 300 samples of senesced foliage from 11 species of temperate trees, including both needleleaf and broadleaf species. Across all samples, we could predict each trait with moderate-to-high accuracy from both intact-leaf litter spectra (validation R2 = 0.543–0.941; %root mean squared error (RMSE) = 7.49–18.5) and ground-leaf litter spectra (validation R2 = 0.491–0.946; %RMSE = 7.00–19.5). Notably, intact-leaf spectra yielded better predictions of LMA. Our results support the feasibility of building models to estimate multiple chemical traits from leaf litter of a range of species. In particular, intact-leaf spectral models allow non-destructive trait estimation in a matter of seconds, which could enable researchers to measure the same leaves over time in studies of nutrient resorption.

Evaluating consistency across multiple NeoSpectra (compact Fourier transform near‐infrared) spectrometers for estimating common soil properties

AbstractRapid and cost‐effective techniques for soil analysis are essential to guide sustainable land management and production agriculture. This study aimed at evaluating the performance and consistency of portable handheld Fourier‐transform near‐infrared spectrometers and the NeoSpectra scanners in estimating 12 common soil physical and chemical properties including pH; organic carbon (OC); inorganic carbon (IC); total nitrogen (TN); cation exchange capacity (CEC); clay, silt, and sand fractions; and exchangeable potassium (K), phosphorus (P), calcium (Ca), and magnesium (Mg). A diverse set of samples (n = 600) were retrieved from a national‐scale soil archive of the Kellogg Soil Survey Laboratory of USDA‐NRCS and scanned with five NeoSpectra scanners. Predictive models for the soil properties were developed using partial least squares regression (PLSR), Cubist, and memory‐based learning (MBL). Cubist outperformed PLSR and MBL, with the best prediction performance for clay, OC, and CEC (R2 > 0.7), followed by IC, sand, silt, and Mg (R2 > 0.6), and then pH, TN, and Ca (R2 > 0.5). K and P were predicted somewhat poorly with R2 of 0.48 and 0.22. All five NeoSpectra yielded comparable near‐infrared (NIR) spectral data and the PLSR models for the soil properties (in terms of model regression coefficients). However, the consistency assessment showed that the model performance was significantly decreased when the training and testing spectra were from different NeoSpectra scanners. It is concluded that NeoSpectra scanners could be rapid and cost effective for estimating certain soil properties, and calibration transfer should be considered for applications where multiple devices are involved and high estimation accuracy from NIR data is required.

Near-infrared spectroscopy to quantify overall thermal process intensity during high-moisture extrusion of soy protein concentrate

High-moisture extrusion (HME) is widely used to produce meat analogues. During HME the plant-based materials experience thermal and mechanical stresses. It is complicated to separate their effects on the final products because these effects are interrelated. In this study we hypothesize that the intensity of the thermal treatment can explain a large part of the physicochemical changes that occur during extrusion. For this reason, near–infrared (NIR) spectroscopy was used as a novel method to quantify the thermal process intensity during HME. High–temperature shear cell (HTSC) processing was used to create a partial least squares (PLS) regression curve for processing temperature under controlled processing conditions (root mean standard error of cross-validation (RMSECV) = 4.00 °C, coefficient of determination of cross-validation (R2CV) = 0.97). This PLS regression model was then applied to HME extrudates produced at different screw speeds (200–1200 rpm) and barrel temperatures (100–160 °C) with two different screw profiles to calculate the equivalent shear cell temperature as a measure for thermal process intensity. This equivalent shear cell temperature reflects the effects of changes in local temperature conditions, residence time and thermal stresses. Furthermore, it can be related to the degree of texturization of the extrudates. This information can be used to gain new insights into the effect of various process parameters during HME on the thermal process intensity and extrudate quality.

Enhancing corn quality prediction: Variable selection and explainable AI in spectroscopic analysis

This study addresses the challenge of effectively selecting relevant variables and providing interpretable insights in spectroscopic analysis (1100–2498 nm) of corn quality (moisture, fat, protein, and starch), incorporating variable selection techniques and explainable artificial intelligence (AI). Three variable selection algorithms were used to select 36 important variables, and through combinatorial optimization, only 11 common wavelengths were chosen. Partial least squares regression (PLSR) models were developed using the full spectral range, individual variables, and common variables. Based on the root mean square errors of prediction (RMSEP), the PLSR models with common variables outperformed individual feature variables for starch (0.22 % vs. 0.24 %) and were comparable for oil (0.05 % vs. 0.05 %), water (0.02 % vs. 0.01 %) and protein (0.12 % vs. 0.09 %). The SHapley Additive exPlanation (SHAP) method was employed to explain the PLSR model and assess the contribution of common variables. This combined approach significantly improved the accuracy and interpretability of corn prediction models, providing trust in the results and facilitating the understanding of the relationship between spectral features and corn quality attributes.

Identification of geographic, climatic, and soil factors dominating Stevia rebaudiana yield and quality

Raising crop yields and quality through plant ecological research has become an important approach to sustainably improving crop products. Stevia rebaudiana is widely introduced and cultivated around the world because of the continuous increase in demand for steviol glycosides. When selecting regions or plots suitable for high-yield and high-quality cultivation, it is necessary to understand the main ecological factors that contribute to the formation of S. rebaudiana yield and quality. In this study, sampling plots from different geographic and climatic regions in Xinjiang and Jiangsu were selected for S. rebaudiana cultivation. The geographic, climatic and soil ecological factors were analyzed based on a PLSR (partial least squares regression) model to discover the potentially influential factors in the yield and quality formation of the crop. The results suggest that not all geographic and climatic ecological factors contributed to yield formation; however, these factors, such as latitude, altitude and annual sunshine duration, had high or moderate influences on the concentration of each steviol glycoside and total steviol glycoside. Soil organic matter (OM), total potassium (TK), available potassium (AK), zinc (Zn), and catalase (CAT) had high or moderate effects on the concentrations of each steviol glycoside and total steviol glycoside. However, the other soil factors showed variability in the extent to which they drove the steviol glycosides. The study contributes to a more profound understanding of the ecological driving mechanisms of S. rebaudiana yield and quality formation. The yield or steviol glycoside concentrations of sweetleaf may be improved by modifying certain key ecological factors.

Quantitative measurement of internal quality of carrots using hyperspectral imaging and multivariate analysis

The study aimed to measure the carotenoid (Car) and pH contents of carrots using hyperspectral imaging. A total of 300 images were collected using a hyperspectral imaging system, covering 472 wavebands from 400 to 1000 nm. Regions of interest (ROIs) were defined to extract average spectra from the hyperspectral images (HIS). We developed two models: least squares support vector machine (LS-SVM) and partial least squares regression (PLSR) to establish a quantitative analysis between the pigment amounts and spectra. The spectra and pigment contents were predicted and correlated using these models. The selection of EWs for modeling was done using the Successive Projections Algorithm (SPA), regression coefficients (RC) from PLSR models, and LS-SVM. The results demonstrated that hyperspectral imaging could effectively evaluate the internal attributes of carrot cortex and xylem. Moreover, these models accurately predicted the Car and pH contents of the carrot parts. This study provides a valuable approach for variable selection and modeling in hyperspectral imaging studies of carrots.

Hyperspectral imaging predicts free fatty acid levels, peroxide values, and linoleic acid and oleic acid concentrations in tree nut kernels

Imaging technologies are advancing rapidly in food processing systems to reduce food waste. However, modelling techniques, sample sizes and dataset proportioning methods significantly affect the performance of models in predicting food quality variables. This study examined the potential of hyperspectral imaging to predict peroxide values (PV), free fatty acid (FFA) levels and fatty acid concentrations, including oleic and linoleic acid, in two tree nuts, canarium and macadamia. The effectiveness of artificial neural network (ANN) regression and partial least squares regression (PLSR) techniques to make these predictions was examined. Additionally, the importance of the dataset size on prediction accuracy and the dataset-proportioning method for developing predictive models were assessed. Both ANN and PLSR models predicted FFA levels and oleic acid concentrations with high accuracy, but PV and linoleic acid concentrations were predicted poorly. Changing the test-dataset proportioning method for the small dataset led to comparable R2test values by both ANN and PLSR in predicting FFA levels. Successful prediction of FFA levels could be explained partly by high variability, even in the dataset with the small number of samples. The study highlights the significance of factors like dataset size, test-dataset proportioning method, and model selection when predicting the quality attributes.

Utilizing the Fusion Characteristics of Multispectral and Electronic Noses to Detect Soil Main Nutrient Content

Soil nutrients are essential for plant growth, and it is crucial to accurately detect their levels. However, current methods for detecting soil nutrients still have low accuracy and high costs. In this study, we propose a multi-source fusion feature approach that combines multispectral image technology with electronic nose gas response technology to achieve rapid, high-precision, and cost-effective detection of soil nutrients, including soil organic matter (SOM), total nitrogen (TN), available potassium (AK), and available phosphorus (AP). To begin, a multispectral camera was used to collect spectral images and extract seven index features. Additionally, an electronic nose was used to collect soil pyrolysis gases to obtain the response curve and extract seven response features. These two sets of features were effectively fused to form a 106 × 98 fusion feature space. Secondly, principal component analysis (PCA) and Pearson correlation coefficient (PCC) algorithms were used to optimize and reduce the dimensionality of the fused feature space. Finally, a predictive model of the relationship between the feature space and the nutrient content of the soil samples was established using the random forest (RF) and partial least squares regression (PLSR) algorithms. The predictive performance of the model was used to evaluate the accuracy of soil nutrient detection. The results showed that the PLSR modeling of the optimized feature space of PCA achieved high accuracy in predicting the levels of main soil nutrients, with R2 values for SOM, TN, AK, and AP of 0.96, 0.95, 0.84, and 0.73, and the RMSE values of 0.56, 0.07, 3.21, and 3.70, respectively. Compared to using only electronic nose gas response technology, the soil nutrient detection with multi-source data features method in this study not only improved the accuracy for SOM and TN but also for metal elements AK and AP in soil. The spectral index features proposed in this study were able to compensate for the limitations of the electronic nose response features, and modeling with the fusion feature space resulted in an accurate prediction of SOM, TN, AK, and AP levels.

Optical Analysis Method for Turbid Media Based on Wedge-Shaped Cells at Different Angles.

The wedge-shaped sample cell, by offering a comprehensive representation of scattering information in turbid media, significantly enhances the informational content conveyed by spectral images compared to flat sample cells. To further refine the accuracy of turbid medium component detection utilizing wedge-shaped sample cells, this work undertakes modeling and analysis of the influence of different wedge angles on detection precision. In this study, employing a 5° gradient in the incident angle of light, we investigate the impact of incident angles ranging from 10 to 45° on the turbid medium component analysis. Validation experiments are performed by utilizing solutions of Indian ink and fat emulsion at varying ratios. Experimental findings demonstrate that under identical experimental conditions, the wedge-shaped sample cell model at an incident angle of 35° yields optimal analysis results. Utilizing partial least-squares regression (PLSR) for the corresponding optical parameters, the highest value of Rp reached 0.980, with an RMSEP of 0.002. When compared to the model with a 30° incident angle, Rp increased by 0.033, and RMSEP decreased by 0.008. In comparison to the flat sample cell model, Rp increased by 0.041, and RMSEP decreased by 0.004. This study, through continuous variation of wedge angles and PLSR modeling and prediction, further enhances the accuracy of turbid medium component detection, laying an experimental foundation for subsequent analysis of turbid medium components based on wedge-shaped sample cells.

Nondestructive freshness evaluation of mackerel fish using Vis/NIR hyperspectral imaging and multivariate analysis

Nondestructive freshness evaluation models for chub mackerel (Scomber japonicus) fillets were developed using visible/near-infrared (Vis/NIR) hyperspectral imaging and multivariate regression analysis. Total 96 mackerel samples were investigated during 6 days of storage under five different conditions for measurement of pH, total volatile basic nitrogen (TVB-N), and K values along with acquisition of hyperspectral images. With partial least squares regression (PLSR) and support vector regression (SVR) along with wavelength selection method using Variables Importance in Projection (VIP) scores, performances of PLSR, VIP-PLSR, SVR, and VIP-SVR models were evaluated and compared. The VIP-PLSR models showed the best performance for predicting the freshness indicators, with R2 values of 0.86, 0.86, and 0.91 for pH, TVB-N, and K values, respectively. Furthermore, it was shown that the identification and removal of noise pixels from the hyperspectral data based on correlation analysis was effective in improving the regression results.

Chemometric-assisted eMIP-modified screen-printed sensor for robust herbicide MCPA determination

The paper describes the development and application of a screen-printed electrode cell with a graphite-ink working electrode modified by a molecularly imprinted electropolymerized polypyrrole for the voltammetric determination of the herbicide 4‑chloro-2-methylphenoxyacetic acid (MCPA). The method exploits the direct measurement of the analyte by applying the differential pulse voltammetry (DPV) technique, taking advantage of the irreversible oxidation peak at about +1.0 V vs. Ag/AgCl pseudo reference electrode. The presence of the molecularly imprinted polypyrrole enhances the sensor's selectivity and sensitivity. A chemometric approach has been crucial for quantitative analysis because of the peak's broad and not well-defined shape. Firstly, a proper pretreatment of the voltammetric signals is identified, proving the most effective is the first-derivative function transformation of the signal. The Partial Least Square regression (PLS) is the tool applied for MCPA quantification. A preliminary PLS model has been developed and validated in dihydrogen phosphate solution at pH 5.5, aiming to optimize the data treatment approach. Then, the same approach is used to develop a PLS model analyzing tap water samples fortified with MCPA and other pesticides as possible interferents to simulate contaminated natural waters. The model correctly predicted the analyte concentration in the range of 2.5–75 μM, assuring the reliability and robustness of the sensor for the possible quantification of MCPA in wastewater samples.

Estimating the chromium concentration of farmland soils in an arid zone from hyperspectral reflectance by using partial least squares regression methods

Heavy metal contamination of farmland soils is a severe concern worldwide.Chromium (Cr), a major environmental carcinogen, is a crucial indicator of farmland soil pollution. Compared with conventional chemical analysis, the hyperspectral analysis is superior in accurately and rapidly surveilling heavy metals in soils. However, various heavy metals, and types or geochemical traits of soils often affect the accuracy of hyperspectral estimation models, which makes guaranteeing the concentration estimation precision for a designated heavy metal in different regions considerably challenging. We here propose an optimal hyperspectral model for determining the Cr concentration of farmland soils first time in the Yanqi Basin of China's northwest arid zone. In total, 171 soil samples were gathered, and their Cr concentrations and relevant spectral reflectance data were determined. The best spectral transformation for measuring the Cr concentration was determined by using 12 transformation types of soil spectral curves, and characteristic wavebands were obtained. Then, by using random forest (RF), support vector machine (SVM), and partial least squares regression (PLSR) models, we constructed hyperspectral estimation models for Cr concentration in farmland soils. The estimated results of these models were compared to identify the best estimation model. Results show that the spectral transformations allow an improvement in the association between the soil Cr concentration and spectra. The accuracy of PLSR was significantly higher than that of SVM and RF. Finally, the second-order differentiation (SD) combined with the PLSR model (R2 = 0.903, RMSE = 40.363, MAE = 30.631) was identified as the optimal model for estimating the Cr concentration of farmland soils in the investigated area. The study findings offer a technical reference for the hyperspectral assessment of the Cr concentration in arid zone farmland soils.

Study on detecting main ingredients of silicone rubber based on terahertz spectrum

AbstractThe authors investigated the ingredient detection technique of silicone rubber based on the Terahertz spectrum. For this purpose, 18 diverse high‐temperature vulcanised silicone rubber (HTVSR) formulations were customised, 8 of which are used as calibration set while the rest 10 as prediction set. Based on the Beer‐Lambert Law, the partial‐least‐square (PLS) regression model and the least‐squares support‐vector machines (LS‐SVM) regression model were used to yield the relationships between the absorption spectrums and the content percentages of polydimethylsiloxane (PDMS), alumina trihydrate (ATH), and silica in HTVSR. The results showed that for the formulations tested, the prediction accuracy of all three main ingredients by the PLS regression model could be improved by changing the spectrum range from 0.2–4 to 0.5–2 THz. If the data were pre‐processed by the Savitzky–Golay smoothing method or multiplicative scatter correction method, the prediction accuracy of PDMS could be further enhanced. However, this would lead to a slight decrease in the prediction accuracy of ATH. For the LS‐SVM regression model, the radial basis function (RBF) kernel and the linear kernel were studied. It was found that the prediction accuracy of both kernels was better than that of the PLS regression model. With the LS‐SVM regression model using the RBF kernel, the correlated coefficients of PDMS and ATH in the prediction set could be up to 0.9915 and 0.9742, respectively.

Assessment of Persian export pomegranate quality: A reliable non-destructive method based on spectroscopy and chemometrics

The present study investigated the feasibility of visible near-infrared (Vis-NIR) spectroscopy method as a low-cost, quick and reliable method for the prediction of qualitative characteristics (fruit juice percentage, soluble solids, acidity, taste index and vitamin C) of an export variety of Persian pomegranate. For this purpose, pomegranate samples were first analyzed by Vis-NIR spectroscopy, followed by destructive reference methods for quality determination. Subsequently, the data from Vis-NIR were evaluated with different pre-processing methods, among which the combination of the Savitzky–Golay (SG) smoothing model and standard normal variation (SNV) normalization model, generates the best outcomes in predicting six desired qualitative characteristics by partial least square regression (PLSR) model. Fruit juice percentage and pH presented the best prediction models with a correlation coefficient (rP) of 0.98 for both, and root mean square errors of prediction (RMSEP) equal to 0.036 and 0.041, respectively. The values of rp for all desired parameters in this study were higher than 0.95, which pointed to the excellent accuracy of the PLSR models in the prediction of pomegranate qualitative features. It can be concluded from the present study that, Vis-NIR spectroscopy using the PLSR model as a non-destructive functional approach is capable of verifying the quality of Persian export variety pomegranate as an online technique with the aim of grading products before the export phase in order to augment the product marketability.

Comparing silver and gold nanoislands’ surface plasmon resonance for bisacodyl and its metabolite quantification in human plasma

Gold and silver nanoparticles have witnessed increased scientific interest due to their colourful colloidal solutions and exceptional applications. Comparing the localized surface plasmon resonance (LSPR) of gold and silver nanoparticles is crucial for understanding and optimizing their optical properties. This comparison informs the design of highly sensitive plasmonic sensors, aids in selecting the most suitable nanoparticles for applications like surface-enhanced infrared spectroscopy (SEIRA) and biomedical imaging, and guides the choice between gold and silver nanoparticles based on their catalytic and photothermal properties. Ultimately, the study of LSPR facilitates the tailored use of these nanoparticles in diverse scientific and technological applications. Two SEIRA methods combined with partial least squares regression (PLSR) chemometric tools were developed. This development is based on the synthesis of homogeneous, high-dense deposited metal nanoparticle islands over the surface of glass substrates to be used as lab-on-chip SEIRA sensors for the determination of bisacodyl (BIS) and its active metabolite in plasma. SEM micrographs revealed the formation of metallic islands of colloidal citrate-capped gold and silver nanoparticles of average sizes of 29.7 and 15 nm, respectively. BIS and its active metabolite were placed on the nanoparticles’ coated substrates to be directly measured, then PLSR chemometric modelling was used for the quantitative determinations. Plasmonic citrate-capped gold nanoparticle substrates showed better performance than those prepared using citrate-capped silver nanoparticles in terms of preparation time, enhancement factor, PLSR model prediction, and quantitative results. This study offers a way to determine BIS and its active metabolite in the concentration range 15–240 ng/mL in human plasma using inexpensive disposable glass-coated substrates that can be prepared in 1 h to get results in seconds with good recovery between 98.77 and 100.64%. The sensors provided fast, simple, selective, molecular-specific and inexpensive procedures to determine molecules in their pure form and biological fluid.

Estimation of Cadmium Content in Lactuca sativa L. Leaves Using Visible–Near-Infrared Spectroscopy Technology

In order to monitor cadmium contamination in lettuce quickly, non-invasively, and accurately, and to understand the growth status of lettuce under cadmium pollution, lettuce was used as the test material to detect and analyze the visible–near-infrared reflectance spectra and leaf cadmium content under different concentrations of cadmium stress. A model for estimating lettuce leaf cadmium content was established. For model establishment, firstly, the original spectra were preprocessed using smoothing (Savitzky–Golay, SG), SG combined with multiplicative scatter correction (MSC), SG combined with standard normal variable transformation (SNV), SG combined with mean normalization (MN), SG combined with the first derivative (FD), SG combined with the second derivative (SD), SG combined with the baseline offset (B), and SG combined with de-trending (D). Then, the principal component analysis (PCA) was applied to perform dimensionality reduction on the data. Finally, the reduced dataset was divided into training and testing sets in a 2:1 ratio, and separate models for estimating the lettuce leaf cadmium content were built using partial least squares regression (PLSR), the backpropagation neural network (BP-NN), and support vector regression (SVR) in combination. The results showed that the accumulated cadmium content in lettuce leaves increased with an increase in the soil cadmium concentration. In the visible light range, the spectral reflectance of lettuce leaves increased with an increase in the cadmium concentration. In the near-infrared range, the spectral reflectance of the lettuce leaves under 10 mg/kg and 20 mg/kg cadmium stress was lower than that of the control group. The PLSR models established using the SG + MSC and SG + SNV preprocessing methods exhibited the strongest estimation capability for lettuce leaf cadmium content, with Rp2 and RMSEp values of 0.92 and 1.53 mg/kg, respectively, for the testing dataset. This study demonstrated that visible–near-infrared spectroscopy has great potential in monitoring cadmium contamination in lettuce.