Spectral Pretreatment Research Articles

Maturity Classification and Quality Determination of Cherry Using VNIR Hyperspectral Images and Comprehensive Chemometrics

ABSTRACT Sweetness and acidity are the two most important indicators to evaluate cherry quality. In this research, hyperspectral imaging (380–1030 nm) technology was applied to visually detect the sweetness and acidity of cherry. To improve the imaging performance, two spectral pretreatment methods (wavelet transform, standard normal variable transformation and detrend), three feature selection methods (successive projection algorithm, genetic algorithm, and shuffled frog leaping algorithm), and four regression modeling methods (principal components regression, partial least squares regression, least square-support vector regression, convolutional neural network) were employed and compared. After the chemometrics related to hyperspectral imaging had been examined, the least square-support vector regression models based on the feature bands, which were selected by the shuffled frog leaping algorithm, showed the best performance, and the determination coefficients of prediction (R2 P) for cherry sugar content and acidity reached 0.976 and 0.906, respectively. Based on the spectral principal components, three classifiers were built to classify the maturity level: support vector machine, backpropagation neural network, and radial basis function neural network. Excellent results with a classification accuracy of 100% were obtained. This research provides a complete and useful scheme to evaluate the quality and classify the maturity of cherry.

Non-Destructive Analysis for Machine-Picked Tea Leaf Composition Using Near-Infrared Spectroscopy Combined Chemometric Methods

This paper aimed to predict the mechanical composition of machine-picked fresh tea leaves (MPFTLs) using near-infrared spectroscopy (NIRS) rapidly and non-destructively. Samples of MPFTL with different mechanical composition ratios were collected and subjected to NIRS analysis. Subsequently, various preprocessing methods were employed to eliminate extraneous noise information. Next, characteristic spectral information was extracted using the backward interval partial least squares (biPLS) method, which was subsequently subjected to principal component analysis (PCA). Finally, a predictive model was constructed by applying the back propagation artificial neural network (BP-ANN) method, which was tested by external samples to assess its predictive efficacy, and the results were expressed as root mean square error and determination coefficient of prediction (Rp2). The optimal spectral pretreatment method was the following: (standard normal variate (SNV) + second derivative (SD)). Four characteristic spectral subintervals of ([2, 3, 7, 10]) were screened out, and the cumulative contribution rate of 95.20%, attributable to the first three principal components, was determined. When the tanh transfer function was applied to construct the BP-ANN-NIRS model, the results demonstrated optimal performance, exhibiting a root mean square error and a determination coefficient of prediction (Rp2) of 0.976 and 0.027, respectively. The absolute values of prediction deviation for all prediction set samples were found to be less than 0.04. The results of the best BP-ANN model for external samples were found to be in close agreement with those of the prediction set model. NIRS technology has successfully achieved the forecasting of the mechanical composition of machine-picked fresh tea leaves rapidly and accurately, providing a fair and convenient new method for purchasing fresh tea raw materials by machines, according to their quality, and promoting the sustainable high-quality and healthy development of the tea industry.

Colour Analysis of Sausages Stuffed with Modified Casings Added with Citrus Peel Extracts Using Hyperspectral Imaging Combined with Multivariate Analysis

Recycling citrus peel waste offers several significant contributions to sustainability, transforming what would otherwise be discarded into valuable resources. In this study, the colour of sausages stored for 16 days, with varying amounts of orange extract added to the modified casing solution, was evaluated using response surface methodology (RSM) and a hyperspectral imaging system within the spectral range of 350–1100 nm for the first time. To enhance model performance, spectral pre-treatments such as normalisation, first derivative, standard normal variate (SNV), second derivative, and multiplicative scatter correction (MSC) were applied. Both raw and pre-treated spectral data, along with colour attributes, were fitted to a partial least squares regression model. The RSM results indicated that the highest R2 value, 80.61%, was achieved for the b* (yellowness) parameter using a second-order polynomial model. The interactive effects of soy oil and orange extracts on b* were found to be significant (p < 0.05), and the square effects of soy oil on b* were significant at the 1% level. The identified key wavelengths for colour parameters can simplify the model, making it more suitable for practical industrial applications.

Investigation of near infrared and Raman fibre optic process sensors for protein determination in milk protein concentrate

This study investigated the potential of two fibre optic process sensors based on near infrared (NIR) or Raman spectroscopic technology for protein measurement in milk protein concentrate (MPC). Partial least squares (PLS) models were developed using NIR, Raman, and fusion of NIR and Raman spectra data. Calibration models developed were optimized by selecting different spectral pre-treatment methods and spectral regions. Overall, the three optimal models (NIR, Raman, fused NIR and Raman) yielded R2p values >0.9 and RMSEP values in the range of 0.168–0.185 %. The optimised fusion model outperformed all Raman models and had a similar protein prediction accuracy (R2p = 0.911 and RMSEP = 0.178 %) compared to the optimised NIR model (R2p = 0.917 and RMSEP =0.168 %). Results of the study demonstrated that both NIR and Raman process probes can be used as process analytical technology (PAT) tools for inline protein measurements of MPC post membrane filtration.

Prediction of pea composites physicochemical traits and techno-functionalities using FTIR spectroscopy

This study aimed to test the feasibility of applying FTIR spectroscopy in order to create models that can predict quality attributes of pea composites. FTIR spectroscopy data were captured from three types of samples namely pea flour (PF), pea concentrate (PC) and pea isolate (PI). The FTIR spectral data along with partial least square (PLS) regression were used to build predictive models for physicochemical (moisture content, protein content, starch content, fiber content, bulk density, color), structural (particle size distribution, surface openings, fractal dimension), thermal (denaturization temperature, enthalpy), and techno-functional traits (water holding capacity, foaming capacity, foam stability, solubility, least gelation concentration) of pea composites. The FTIR spectra were subjected to different spectral pretreatment where 2nd derivative pretreatment provided the most suitable model for prediction of the studied parameters. The values of pea composite's traits determined through non-destructive FTIR spectroscopy coupled with partial least squares regression analysis, were very closed to the values obtained by the destructive standard methods. Performance (correlation, root mean square error) of the developed models were attribute-specific. For most of the studied attributes, correlation coefficient (r) were higher than 0.82 in the calibration step, and 0.71 in the prediction step. Pea composites have shown distinctive functionalities both as individual entity and in formulating meat analogs. Overall, it could be recommended that FTIR spectroscopy could be used in pea processing industry for developing robust models, to non-destructively assess the pea composite's properties and techno-functionalities.

Rapid and high-throughput determination of sorghum (Sorghum bicolor) biomass composition using near infrared spectroscopy and chemometrics

Compositional characterization of biomass is vital for the biofuel industry. Traditional wet chemistry-based methods for analyzing biomass composition are laborious, time-consuming, and require extensive use of chemical reagents as well as highly skilled personnel. In this study, near-infrared (NIR) spectroscopy was used to quickly assess the composition of above-ground vegetative biomass from 113 diverse, photoperiod-sensitive, biomass-type sorghum (Sorghum bicolor) accessions cultivated under field conditions in Central Illinois. Biomass samples were analyzed using NIR spectra collected in the spectral range of 867–2536 nm, with their chemical compositions determined following the National Renewable Energy Laboratory (NREL) protocol. Advanced spectral pre-treatment and band selection techniques were utilized to develop calibration models using partial least squares regression (PLSR). The models' effectiveness was assessed through cross-validation and independent data tests. The predictions for moisture, ash, extractives, glucan, xylan, acid-soluble lignin (ASL), acid-insoluble lignin (AIL), and total lignin were accurate and reliable, demonstrating the capability of NIR spectroscopy to provide rapid and precise characterization of sorghum biomass. The results demonstrated that NIR spectroscopy is an efficient tool for rapidly characterizing sorghum biomass, making it a sustainable option for screening desirable feedstock for biofuel or bioproduct production.

Fraud detection in the fishing sector using hyperspectral imaging

Currently, more and more consumers are interested in the quality, safety, and authenticity of food products. The fishing sector is the second food category with the highest risk of fraud and the greatest presence of authentication problems. There are non-destructive, fast and accurate techniques for real-time authentication, with hyperspectral imaging (HSI) standing out among these. In this context, the main aim of this study is to explore the viability of HSI in the visible and near infrared (VIS-NIR) and near infrared (NIR) ranges for the detection of fraud by origin and by non-declaration of the previous freezing process, in anchovies. The spectral pretreatment methods used were the standard normal variate method, the Savitzky-Golay 1st derivate and the Savitzky-Golay 2nd derivate, always followed by mean centering (MC). In addition, the impact of using a previous step of smoothing prior to pretreatment was also evaluated. Two classification algorithms: soft independent modeling of class analogy, and partial least squares discriminant analysis (PLS-DA) were used to build the classification model. After analysis, it was found that the modelling results using the VIS-NIR region were always better than those using the NIR region, and the best performing model was by PLS-DA with a recall of 0.97 for fresh and 0.98 for frozen-thawed anchovies and 0.98 for Cantabrian anchovies and 0.96 for Mediterranean anchovies. One advantage of the model obtained is the ability to classify the anchovies measuring on the skin side of fish without the need for sample preparation. Overall, the results showed that HSI combined with PLS-DA is a favorable solution for rapid, and non-destructive recognition of adulteration regarding freshness and origin in anchovies.

Quantitative analysis of four PAHs in oily sludge by surface-enhanced Raman spectroscopy (SERS) combined with partial least squares regression (PLS) based on a novel nano-silver-silicon coupling substrate

Polycyclic aromatic hydrocarbons (PAHs) present in oily sludge generated by the petroleum and petrochemical industries have emerged as a prominent concern within the realm of environmental conservation. The precise determination of PAHs holds immense significance in both petroleum geochemistry and environmental protection. In this study, a combination of surface-enhanced Raman spectroscopy (SERS) and solid–liquid extraction was employed for the screening of PAHs in oily sludge. Methanol was utilized as the extraction solvent for PAHs, while nanosilver-silicon coupling substrates were employed for their detection. The SERS spectrum was acquired using a portable Raman spectrometer. The nano silver-silicon coupling substrate exhibits excellent uniformity, with relative standard deviations (RSDs) of Phenanthrene, Fluoranthrene, Fluorene and Naphthalene (Phe, Flt, Flu and Nap) being 2.8%, 1.08%, 1.41%, and 5.44% respectively. Moreover, the limits of detection (LODs) achieved remarkable values of 0.542 μg/g, 0.342 μg/g, 0.541 μg/g, and 5.132 μg/g. The quantitative analysis of PAHs in oily sludge was investigated using SERS technology combined with partial least squares (PLS). The optimal PLS calibration model was optimized by combining spectral preprocessing methods and using the SiPLS (Synergy interval partial least squares)-VIP (Variable Importance in Projection) hybrid variable selection strategy. The prediction performance of the D1st (First derivative)-WT (Wavelet transform)-SiPLS-VIP-PLS model was deemed satisfactory, as evidenced by high R2P values of 0.9851, 0.9917, and 0.9925 for Phe, Flt, and Flu respectively; additionally, the corresponding MREP values were found to be 0.0580, 0.0668, and 0.0669 respectively. However, for Nap analysis, the D1st-WT-PLS model proved to be a better calibration model with an R2P value of 0.9864 and an MREP (Mean relative error of prediction) value of 0.0713. In summary, SERS technology combined with PLS based on different spectral pretreatment methods and mixed variable selection strategies is a promising method for quantitative analysis of PAHs in oily sludge, which will provide new ideas and methods for the quantitative analysis of PAHs in oily sludge.

Near-Infrared Spectroscopy Analysis of the Phytic Acid Content in Fuzzy Cottonseed Based on Machine Learning Algorithms.

Cottonseed is rich in oil and protein. However, its antinutritional factor content, of phytic acid (PA), has limited its utilization. Near-infrared (NIR) spectroscopy, combined with chemometrics, is an efficient and eco-friendly analytical technique for crop quality analysis. Despite its potential, there are currently no established NIR models for measuring the PA content in fuzzy cottonseeds. In this research, a total of 456 samples of fuzzy cottonseed were used as the experimental materials. Spectral pre-treatments, including first derivative (1D) and standard normal variable transformation (SNV), were applied, and the linear partial least squares (PLS), nonlinear support vector machine (SVM), and random forest (RF) methods were utilized to develop accurate calibration models for predicting the content of PA in fuzzy cottonseed. The results showed that the spectral pre-treatment significantly improved the prediction performance of the models, with the RF model exhibiting the best prediction performance. The RF model had a coefficient of determination in prediction (R2p) of 0.9114, and its residual predictive deviation (RPD) was 3.9828, which indicates its high accuracy in measuring the PA content in fuzzy cottonseed. Additionally, this method avoids the costly and time-consuming delinting and crushing of cottonseeds, making it an economical and environmentally friendly alternative.

Quality study of animal-derived traditional Chinese medicinal materials based on spectral technology: Calculus bovis as a case.

Calculus bovis (C. bovis) is a typical traditional Chinese medicine (TCM) derived from animals, which has a remarkable curative effect and high price. Rapid identification of C. bovis from different types was realized based on spectral technology, and a rapid quantitative analysis method for the main quality control indicator bilirubin was established. We conducted a supervised and unsupervised pattern recognition study on 44 batches of different types of C. bovis by five spectral pretreatment methods. Three variable selection methods were used to extract the essential information, and the partial least squares regression (PLSR) quantitative model of bilirubin by near-infrared (NIR) spectroscopy was constructed. The partial least squares discriminant analysis (PLS-DA) model could achieve 100% accuracy in identifying different types of C. bovis. The R2 of the NIR quantitative model was 0.979, which is close to 1, and the root mean square error of calibration (RMSEC) was 2.3515, indicating the good prediction ability of the model. The study was carried out to further improve the basic data of quality control of C. bovis and help the high-quality development of TCM derived from animals.

Rapid Measurement of Total Saponins, Mannitol, and Naringenin in Dendrobium officinale by Near-Infrared Spectroscopy and Chemometrics.

Dendrobium officinale has drawn increasing attention as a dual-use plant with herbal medicine and food applications. The efficient quality evaluation of D. officinale is essential to ensuring its nutritional and pharmaceutical value. Given that traditional analytical methods are generally time-consuming, expensive, and laborious, this study developed a rapid and efficient approach to assess the quality of D. officinale from different geographical origins by near-infrared (NIR) spectroscopy and chemometrics. Total saponins, mannitol, and naringenin were utilized as quality indicators. Two wavelength selection methods, namely, uninformative variable elimination and competitive adaptive reweighted sampling (CARS), were utilized to enhance the prediction accuracy of the quantification model. Moreover, multiple spectral pretreatment methods were applied for model optimization. Results indicated that the partial least squares (PLS) model constructed based on the wavelengths selected by CARS exhibited superior performance in predicting the contents of the quality indicators. The coefficient of determination (RP2) and root mean square error (RMSEP) in the independent test sets were 0.8949 and 0.1250 g kg-1 for total saponins, 0.9664 and 0.2192 g kg-1 for mannitol, and 0.8570 and 0.003159 g kg-1 for naringenin, respectively. This study revealed that NIR spectroscopy and the CARS-PLS model could be used as a rapid and accurate technique to evaluate the quality of D. officinale.

Estimating the Soil Copper Content of Urban Land in a Megacity Using Piecewise Spectral Pretreatment

Heavy mental contamination in urban land is a serious environmental issue for large cities. Visible and near-infrared spectroscopy has been rapidly developed as a new method for estimating copper (Cu) levels, which is one of the heavy metals. Spectral pretreatment is essential for reducing noise and enhancing analysis. In the traditional method, the entire spectrum is uniformly pretreated. However, in reality, the influence of pretreatment on the spectrum may vary depending on the wavelengths. Limited research has been conducted on breaking down the entire spectrum into distinct parts for individualized pretreatment, an innovative method called piecewise pretreatment. This study gathered 250 topsoil samples (0–20 cm) in Shenzhen City, southwest China, and obtained their vis-NIR spectra (350–2500 nm) in the laboratory. This study divided the spectrum into three parts, each processed by six commonly used spectral pretreatments. The number of pretreated parts varied from 1 to 3, resulting in 342 PLSR models being built. Compared to the traditional method, piecewise pretreatment showed an increase in mean residual predictive deviation (RPD) from 1.55 to 1.71 and an increase in the percentage of positive outcomes in ∆RPD from 33.33% to 55.56%. Thus, we concluded that piecewise pretreatment generally outperforms the traditional method. Furthermore, piecewise pretreatment aims to choose the most effective pretreatment method for each part to optimize the Cu estimation model.

Fast identification of the BmNPV infected silkworms by portable NIR spectroscopy and chemometrics

A convenient, low-cost, and rapid detection of BmNPV-infected silkworms is of great significance for the safety of the sericulture industry. In this study, a portable NIR system was used to collect the spectra of normal silkworms and the infected silkworms induced by the administration of Bombyx mori nuclear polyhedrosis virus (BmNPV). Different spectral pretreatment methods were applied, then principal component analysis (PCA), linear discriminant analysis (LDA), and partial least squares discriminant analysis (PLSDA) were used for the classification analysis. The results showed that PCA and LDA were unable to achieve the purpose. For the PLSDA calibration, after the pretreatment of SNV combining 2nd derivative, it had a high identification performance, and obtained low classification errors of 0.023, 0.033, and 0.030 for the calibration set, cross-validation set, and test set, respectively, with higher sensitivity and specificity. Therefore, the BmNPV-infected silkworms can be identified by portable NIR spectroscopy, which will effectively reduce losses for the sericulture industry.

Determination of Trace Organic Contaminant Concentration via Machine Classification of Surface-Enhanced Raman Spectra.

Surface-enhanced Raman spectroscopy (SERS) has been well explored as a highly effective characterization technique that is capable of chemical pollutant detection and identification at very low concentrations. Machine learning has been previously used to identify compounds based on SERS spectral data. However, utilization of SERS to quantify concentrations, with or without machine learning, has been difficult due to the spectral intensity being sensitive to confounding factors such as the substrate parameters, orientation of the analyte, and sample preparation technique. Here, we demonstrate an approach for predicting the concentration of sample pollutants from SERS spectra using machine learning. Frequency domain transform methods, including the Fourier and Walsh-Hadamard transforms, are applied to spectral data sets of three analytes (rhodamine 6G, chlorpyrifos, and triclosan), which are then used to train machine learning algorithms. Using standard machine learning models, the concentration of the sample pollutants is predicted with >80% cross-validation accuracy from raw SERS data. A cross-validation accuracy of 85% was achieved using deep learning for a moderately sized data set (∼100 spectra), and 70-80% was achieved for small data sets (∼50 spectra). Performance can be maintained within this range even when combining various sample preparation techniques and environmental media interference. Additionally, as a spectral pretreatment, the Fourier and Hadamard transforms are shown to consistently improve prediction accuracy across multiple data sets. Finally, standard models were shown to accurately identify characteristic peaks of compounds via analysis of their importance scores, further verifying their predictive value.

New data-driven estimation of metal element in rocks using a hyperspectral data and geochemical data

The inversion of Cu contents in rocks based on hyperspectral remote sensing is indicative of geochemical exploration as well as mineral resource exploration. Due to the strong redundancy of band information in hyperspectral data, characteristic band selection is the key to improving the accuracy of metal element inversion models in hyperspectral data. In this study, we proposed a framework that innovatively focuses on secondary screening method (SSM) as the core, allowing users to add different data preprocessing methods and machine learning algorithms to the framework based on expert experience, to obtain high-precision metal element inversion models suitable for sampling data. we first preprocessed the measured spectral curves using the first order derivative, second order derivative, continuum removal, multiple scattering correction and variance analysis to highlight band absorption characteristics. In addition, we performed SSM to obtain Cu-related characteristic bands, which were further used as input data to train and compare the performance of Partial Least Square Regression (PLSR), Support Vector Regression (SVR), Multi-Layer Perceptron (MLP), Random Forest (RF) and Gradient Boosting Regression Tree (GBRT). The results show that both the spectral pretreatment and modeling method could potentially impact the inversion accuracy. The accuracy of the ensemble method applied in fresh faces data (i.e., a CR-SSM-RF with R2 values of 0.77 and CR-SSM-GBRT with R2 values of 0.81) performed better than other models with an accuracy improvement of up to 80%. Compared to the full band model, the accuracy of characteristic bands selection model increased 50%. This also illustrates that the CR-SSM-RF or CR-SSM-GBRT model significantly improves the accuracy of the inversion of Cu contents in rocks compared to the original spectral reflectance. Our study provides a new idea for selecting different spectral preprocessing methods as the input values for the future model and will also offer an executable framework for the inversion of Cu contents in rocks of different lithology on a large scale in the future.

Rapid quantitative analysis of petroleum coke properties by laser-induced breakdown spectroscopy combined with random forest based on a variable selection strategy.

Driven by the "double carbon" strategy, petroleum coke short-term demand is growing rapidly as a negative electrode material for artificial graphite. The analysis of petroleum coke physicochemical properties has always been an important part of its research, encompassing significant indicators such as ash content, volatile matter and calorific value. A strategy based on laser-induced breakdown spectroscopy (LIBS) in combination with chemometrics is proposed to realize the rapid and accurate quantification of the above properties. LIBS spectra of 46 petroleum coke samples were collected, and an original random forest (RF) calibration model was constructed by optimizing the pretreatment parameters. The RF calibration model was further optimized based on variable importance measures (VIM) and variable importance in projection (VIP) methods. After variable selection, the elemental spectral lines related to ash content, volatile matter and calorific value modeling were screened out, thus initially exploring the correlation between these properties and elements. Under the optimized spectral pretreatment method, VI threshold and model parameters, the mean relative error (MREP) of the prediction set of ash content, volatile matter and calorific value were 0.0881, 0.0527 and 0.006, the root mean square error (RMSEP) of the prediction set of ash content, volatile matter and calorific value were 0.0471%, 0.6178% and 0.2697 MJ kg-1, respectively, and the determination coefficient (RP2) of the prediction set was 0.9187, 0.9820 and 0.9510, respectively. The combination of LIBS technology and chemometric methods can provide powerful technical means for the analysis and evaluation of the physicochemical properties of petroleum coke.

A rapid determination of wheat flours components based on near infrared spectroscopy and chemometrics

In this work, a rapid and simple analytical method for the quantitative determination of moisture, protein, wet gluten, starch and sedimentation index in the wheat flour was established by the combination of near infrared spectroscopy and chemometrics. The spectra of the 229 wheat flour samples were collected by a portable near infrared fast analyzer. The contents of these components were determined according to the relevant Chinese National Standards, and were taken as the corresponding reference database. Seven spectral pretreatment methods were employed to eliminate the optical interference from background and other noise information. The best result was obtained with FD+SG(15, 3)+MC method for moisture, protein, wet gluten and sedimentation index, FD+SG(15, 2)+MC method was more suitable for starch. The principal component numbers (PCs) were also optimized to obtain a superior model effect. Furthermore, partial least squares (PLS) and multiple linear regression (MLR) modeling methods were used to quantify the content of the components. When using FD+SG(15, 3)+MC pretreatment, all the PLS model parameters were significantly better than the MLR model. Both the predicted values and the reference values showed superior linear relationship within the calibration range. Moreover, the absolute error of the predicted values and their corresponding reference values in the PLS model were within their confidence intervals, respectively. The relative errors for moisture, protein, wet gluten and starch fluctuated little, only sedimentation index fluctuated greatly. The actual prediction correct rate of moisture, protein, wet gluten, starch and sedimentation index were 96.8%, 96.8%, 90.3%, 100.0% and 80.6%, respectively, which indicated the prediction was excellent.

Cotton fabric moisture content quantitative detection method based on hyperspectral imaging

The moisture content of fabrics directly affects the physical properties of fabrics, it is important to accurately detect the moisture content of fabrics. To verify the feasibility of hyperspectral imaging technology for detecting the moisture content of cotton fabrics and thus improve the accuracy of moisture content detection, 100 groups of hyperspectral images of cotton fabrics with different thicknesses and moisture contents were acquired, the characteristics of the spectral curves of cotton fabrics were elaborated, and the effects of thickness and moisture content on the spectral curves of cotton fabrics were analyzed. Based on the research above, 1190, 1450 and 1940 nm bands were determined as the characteristic bands, the content gradient method was selected to divide the training set and sample set, PLS (Partial Least Squares) prediction models of the water content with MSC (Multiplicative Scatter Correction), SNV (Standard Normal Variate) and the first order derivative spectral pretreatment methods were established respectively, and the accuracy of the established three models was compared by correlation coefficient and standard error finally. The following conclusions were drawn: the change of water content in cotton fabric not only affects the overall reflectance of the cotton fabric spectral curve but also changes the position and peak of the characteristic peaks; with the increase of water content, the proportion of pure water in the mixed spectra of cotton fabric containing water increases, the position of the characteristic peaks is shifted and the peak increases; for cotton fabrics, the final spectral curves is the overlap of the water NIR (Near Infrared) and cotton absorption band at the position; the correlation coefficients of the training set and the test set of the established PLS-First Order Derivative model reached 0.98239 and 0.97637, the standard errors are 0.0003 and 0.00041, which proves the feasible of the method of utilizing hyperspectral imaging system with the prediction model for quantitative moisture content inspection of cotton fabrics.

Modeling Textural Properties of Cooked Germinated Brown Rice Using the near-Infrared Spectra of Whole Grain.

If a non-destructive and rapid technique to determine the textural properties of cooked germinated brown rice (GBR) was developed, it would hold immense potential for the enhancement of the quality control process in large-scale commercial rice production. We combined the Fourier transform near-infrared (NIR) spectral data of uncooked whole grain GBR with partial least squares (PLS) regression and an artificial neural network (ANN) for an evaluation of the textural properties of cooked germinated brown rice (GBR); in addition, data separation and spectral pretreatment methods were investigated. The ANN was outperformed in the evaluation of hardness by a back extrusion test of cooked GBR using the smoothing combined with the standard normal variate pretreated NIR spectra of 188 whole grain samples in the range of 4000-12,500 cm-1. The calibration sample set was separated from the prediction set by the Kennard-Stone method. The best ANN model for hardness, toughness, and adhesiveness provided R2, r2, RMSEC, RMSEP, Bias, and RPD values of 1.00, 0.94, 0.10 N, 0.77 N, 0.02 N, and 4.3; 1.00, 0.92, 1.40 Nmm, 9.98 Nmm, 1.6 Nmm, and 3.5; and 0.97, 0.91, 1.35 Nmm, 2.63 Nmm, -0.08 Nmm, and 3.4, respectively. The PLS regression of the 64-sample KDML GBR group and the 64-sample GBR group of various varieties provided the optimized models for the hardness of the former and the toughness of the latter. The hardness model was developed by using 5446.3-7506 and 4242.9-4605.4 cm-1, which included the amylose vibration band at 6834.0 cm-1, while the toughness model was from 6094.3 to 9403.8 cm-1 and included the 6834.0 and 8316.0 cm-1 vibration bands of amylose, which influenced the texture of the cooked rice. The PLS regression models for hardness and toughness had the r2 values of 0.85 and 0.82 and the RPDs of 2.9 and 2.4, respectively. The ANN model for the hardness, toughness, and adhesiveness of cooked GBR could be implemented for practical use in GBR production factories for product formulation and quality assurance and for further updating using more samples and several brands to obtain the robust models.

Validation of the cell culture monitoring using a Raman spectroscopy calibration model developed with artificially mixed samples and investigation of model learning methods using initial batch data.

The development of calibration models using Raman spectra data has long been challenged owing to the substantial time and cost required for robust data acquisition. To reduce the number of experiments involving actual incubation, a calibration model development method was investigated by measuring artificially mixed samples. In this method, calibration datasets were prepared using spectra from artificially mixed samples with adjusted concentrations based on design of experiments. The precision of these calibration models was validated using the actual cell culture sample. The results showed that when the culture conditions were unchanged, the root mean square error of prediction (RMSEP) of glucose, lactate, and antibody concentrations was 0.34, 0.33, and 0.25g/L, respectively. Even when variables such as cell line or culture mediawere changed, the RMSEPs of glucose, lactate, and antibody concentrations remained within acceptable limits, demonstrating the robustness of the calibration models with artificially mixed samples. To further improve accuracy, a model training method for small datasets was also investigated. The spectral pretreatment conditions were optimized using error heat maps based on the first batch of each cell culture condition and applied these settings to the second and third batches. The RMSEPs improved for glucose, lactate, and antibody concentration, with values of 0.44, 0.19, and 0.18g/L under constant culture conditions, 0.37, 0.12, and 0.12g/L for different cell lines, and 0.26, 0.40, and 0.12g/L when the culture media was changed. These results indicated the efficacy of calibration modeling with artificially mixed samples for actual incubations under various conditions.