Assessing Fermentation Broth Quality of Pineapple Vinegar Production with a Near-Infrared Fiber-Optic Probe Coupled with Stability Competitive Adaptive Reweighted Sampling.

In this study, the performance of a near-infrared (NIR) fiber-optic probe coupled with stability competitive adaptive reweighted sampling (SCARS) was investigated for the analysis of acetic acid, ethanol, total soluble solids, caffeic acid, gallic acid, and tannic acid in the broth of pineapple vinegar during fermentation. The NIR spectra of the broth samples in the region of 11,536-3956 cm-1 were collected during vinegar fermentation promoted by Acetobacter aceti. This continuous biological process led to changes in the concentrations of all analytes studied. SCARS provided optimized and stabilized NIR spectral variables for the construction of a partial least squares (PLS) model for each analyte using a small number of optimal variables (under 88 variables). The SCARS-PLS model outperformed the conventional PLS model, and achieved excellent accuracy in accordance with ISO 12099:2017 for the four prediction models of acetic acid, ethanol, caffeic acid, and gallic acid, with root-mean-square error of prediction values of 0.137%, 0.178%, 0.637 µg/mL and 0.640 µg/mL, respectively. In contrast, only an acetic acid content prediction model constructed via the conventional PLS method and using the whole spectral region (949 variables) could pass with acceptable accuracy. These results indicate that the NIR optical probe coupled with SCARS is an appropriate method for the continuous monitoring of multianalytes during vinegar fermentation, particularly acetic acid and ethanol contents, which are indicators of the finished fermentation of pineapple vinegar.

Rapid Determination of Cellulose and Hemicellulose Contents in Corn Stover Using Near-Infrared Spectroscopy Combined with Wavelength Selection.

The contents of cellulose and hemicellulose (C and H) in corn stover (CS) have an important influence on its biochemical transformation and utilization. To rapidly detect the C and H contents in CS by near-infrared spectroscopy (NIRS), the characteristic wavelength selection algorithms of backward partial least squares (BIPLS), competitive adaptive reweighted sampling (CARS), BIPLS combined with CARS, BIPLS combined with a genetic simulated annealing algorithm (GSA), and CARS combined with a GSA were used to select the wavelength variables (WVs) for C and H, and the corresponding regression correction models were established. The results showed that five wavelength selection algorithms could effectively eliminate irrelevant redundant WVs, and their modeling performance was significantly superior to that of the full spectrum. Through comparison and analysis, it was found that CARS combined with GSA had the best comprehensive performance; the predictive root mean squared errors of the C and H regression model were 0.786% and 0.893%, and the residual predictive deviations were 3.815 and 12.435, respectively. The wavelength selection algorithm could effectively improve the accuracy of the quantitative analysis of C and H contents in CS by NIRS, providing theoretical support for the research and development of related online detection equipment.

[Integrated smart hyperspectral imaging and CARS-based characteristic band selection for rapid determination of SO_2 content in sulphur-fumigated Achyranthis Bidentatae Radix].

In order to realize the rapid and non-destructive detection of SO_2 content in sulphur-fumigated Achyranthis Bidentatae Radix, this paper first prepared the sulphur-fumigated Achyranthis Bidentatae Radix samples with the usage amount of sulphur being 0, 2.5%, and 5% of the mass of Achyranthis Bidentatae Radix pieces. The SO_2 content in different batches of sulphur-fumigated Achyranthis Bidentatae Radix was determined using the method in Chinese Pharmacopoeia, followed by the acquisition of their hyperspectral data within both visible-near infrared(435-1 042 nm) and short-wave infrared(898-1 751 nm) regions by hyperspectral imaging. Meanwhile, the first derivative, AUTO, multiplicative scatter correction, Savitzky-Golay(SG) smoothing, and standard normal variable transformation algorithms were used to pre-process the original hyperspectral data, which were then subjected to characteristic band extraction based on competitive adaptive reweighted sampling(CARS) and the partial least square regression analysis for building a quantitative model of SO_2 content in sulphur-fumigated Achyranthis Bidentatae Radix. It was found that the accuracy of the quantitative model built depending on the visible-near infrared spectra was high, with the determination coefficient of prediction set(R■) reaching 0.900 1. The established quantitative model has enabled the rapid and non-destructive detection of SO_2 content in sulphur-fumigated Achyranthis Bidentatae Radix, which can serve as an effective supplement to the method described in Chinese Pharmacopeia.

[Rapid determination of active components in Ginkgo biloba leaves by near infrared spectroscopy combined with genetic algorithm joint extreme learning machine].

Near-infrared spectroscopy(NIRS) combined with band screening method and modeling algorithm can be used to achieve the rapid and non-destructive detection of the traditional Chinese medicine(TCM) production process. This paper focused on the ginkgo leaf macroporous resin purification process, which is the key technology of Yinshen Tongluo Capsules, in order to achieve the rapid determination of quercetin, kaempferol and isorhamnetin in effluent. The abnormal spectrum was eliminated by Mahalanobis distance algorithm, and the data set was divided by the sample set partitioning method based on joint X-Y distances(SPXY). The key information bands were selected by synergy interval partial least squares(siPLS); based on that, competitive adaptive reweighted sampling(CARS), successive projections algorithm(SPA) and Monte Carlo uninformative variable(MC-UVE) were used to select wavelengths to obtain less but more critical variable data. With selected key variables as input, the quantitative analysis model was established by genetic algorithm joint extreme learning machine(GA-ELM) algorithm. The performance of the model was compared with that of partial least squares regression(PLSR). The results showed that the combination with siPLS-CARS-GA-ELM could achieve the optimal model performance with the minimum number of variables. The calibration set correlation coefficient R_c and the validation set correlation coefficient R_p of quercetin, kaempferol and isorhamnetin were all above 0.98. The root mean square error of calibration(RMSEC), the root mean square error of prediction(RMSEP) and the relative standard errors of prediction(RSEP) were 0.030 0, 0.029 2 and 8.88%, 0.041 4, 0.034 8 and 8.46%, 0.029 3, 0.027 1 and 10.10%, respectively. Compared with the PLSR me-thod, the performance of the GA-ELM model was greatly improved, which proved that NIRS combined with GA-ELM method has a great potential for rapid determination of effective components of TCM.

Rapid spectral analysis of agro-products using an optimal strategy: dynamic backward interval PLS-competitive adaptive reweighted sampling.

A novel strategy of variable selection approach named dynamic backward interval partial least squares-competitive adaptive reweighted sampling (DBiPLS-CARS) was proposed in this study. Near-infrared data sets of three different agro-products, namely corn, crop processing lamina, and plant leaf samples, were collected to investigate the performance of the proposed method. Weak relevant variables were first removed by DBiPLS and a refined selection of the remaining variables was then conducted by CARS. The Monte Carlo uninformative variable elimination (MCUVE) was used as a classical beforehand uninformative variable elimination method for comparison. Results showed that DBiPLS can select informative variables more continuously than MCUVE. Some synergistic variables which may be omitted by MCUVE can be retained by DBiPLS. By contrast, MCUVE can hardly avoid the disturbance of certain weak relevant variables as a result of its calculation based on the full spectrum regression. Therefore, DBiPLS exhibited the advantage of removing the weak relevant variables before CARS, and simultaneously improved the prediction performance of CARS.

Discrimination among Fresh, Frozen-Stored and Frozen-Thawed Beef Cuts by Hyperspectral Imaging.

The detection of the storage state of frozen meat, especially meat frozen-thawed several times, has always been important for food safety inspections. Hyperspectral imaging (HSI) is widely applied to detect the freshness and quality of meat or meat products. This study investigated the feasibility of the low-cost HSI system, combined with the chemometrics method, to classify beef cuts among fresh (F), frozen-stored (F-S), frozen-thawed three times (F-T-3) and frozen-thawed five times (F-T-5). A compact, low-cost HSI system was designed and calibrated for beef sample measurement. The classification model was developed for meat analysis with a method to distinguish fat and muscle, a CARS algorithm to extract the optimal wavelength subset and three classifiers to identify each beef cut among different freezing processes. The results demonstrated that classification models based on feature variables extracted from differentiated tissue spectra achieved better performances, with ACCs of 92.75% for PLS-DA, 97.83% for SVM and 95.03% for BP-ANN. A visualization map was proposed to provide detailed information about the changes in freshness of beef cuts after freeze-thawing. Furthermore, this study demonstrated the potential of implementing a reasonably priced HSI system in the food industry.

Chemometrics combined with comprehensive two-dimensional gas chromatography-mass spectrometry for the identification of Baijiu vintage.

The identification of baijiu vintage is crucial for quality assessment and economic value determination. However, its complex composition and multifaceted influences pose significant technical challenges, necessitating research into its aging mechanisms and the development of related identification methods. This study utilized Chemometrics in conjunction with GC × GC-TOFMS for Baijiu Vintage identification. Data compression achieved a reduction of over 1000-fold without compromising key information, enabling analysis on many samples and get their changing regular in a big matrix by MCR. Subsequently, MCR-ALS facilitated the extraction of physical and chemical meaningful information related to baijiu vintage. Key MCR principal components suitable for qualitative and quantitative assessments were selected using CARS-PLS. The regression model demonstrated errors of less than one year. Furthermore, a PLS-DA model provided 30 MCR principal components as potential markers. The research results provide technical support for baijiu vintage identification and lay the groundwork for studying the changing patterns of flavor compounds in baijiu.

Inversion of soil water and salt information based on UAV hyperspectral remote sensing and machine lear-ning.

Accurate diagnosis of water and salt information in saline agricultural lands is crucial for long-term soil quality improvement and arable land conservation. In this study, we extracted field-scale vegetation canopy spectral information by UAV hyperspectral information, transforming the reflectance (R) to standard normal variate transformation (SNV), multiplicative scatter correction (MSC), first derivative of reflectance (FDR) and second derivative of reflectance (SDR). We determined the optimal spectral transformation forms of soil water content (SWC), soil pH, and soil salt content (SSC) by the maximum absolute correlation coefficient (MACC), and extracted the feature bands by competitive adaptive reweighted sampling (CARS). We constructed an inversion model of soil water and salt information by partial least squares regression (PLSR), random forest (RF), and extreme gradient boosting (XGBoost). The results showed that R, FDR and MSC were the best spectral transformation types for soil water content, soil pH, and soil salt content, and the corresponding MACC were 0.730, 0.472 and 0.654, respectively. The CARS algorithm effectively eliminated the irrelevant variables, optimally selecting 16-17 feature bands from 150 spectral bands. Both soil water content and soil pH performed best with XGBoost model, achieving determination coefficient of validation (Rp2) 0.927 and 0.743, and the relative percentage difference (RPD) amounted to 3.93 and 2.45. For soil salt content, the RF model emerged as the best inversion method with Rp2 and RPD of 0.427 and 1.64, respectively. The study could provide a reference solution for the integrated remote sensing monitoring of soil water and salt information in space and sky, serving as a scientific guide for the amelioration and sustainable management of saline lands.

Quantitative analysis of near infrared spectroscopic data based on dual-band transformation and competitive adaptive reweighted sampling.

Near infrared (NIR) spectroscopy has the characteristics of rapid processing, nondestructive analysis and on-line detection. This technique has been widely used in the fields of quantitative determination and substance content analysis. However, for complex NIR spectral data, most traditional machine learning models cannot carry out effective quantitative analyses (manifested as underfitting; that is, the training effect of the model is not good). Small amounts of available data limit the performance of deep learning-based infrared spectroscopy methods, while the traditional threshold-based feature selection methods require more prior knowledge. To address the above problems, this paper proposes a competitive adaptive reweighted sampling method based on dual band transformation (DWT-CARS). DWT-CARS includes four types in total: CARS based on integrated two-dimensional correlation spectrum (i2DCOS-CARS), CARS based on difference coefficient (DI-CARS), CARS based on ratio coefficient (RI-CARS) and CARS based on normalized difference coefficient (NDI-CARS). We conducted comparative experiments on three datasets; compared to traditional machine learning methods, our method achieved good results, demonstrating that this method has considerable prospects for the quantitative analysis of near-infrared spectroscopic data. To further improve the performance and stability of this method, we combined the idea of integrated modeling and constructed a partial least squares model based on Monte Carlo sampling for the samples obtained by CARS (DWT-CARS-MC-PLS). Through comparative experiments, we verified that the integrated model could further enhance the accuracy and stability of the results.

Exploration of the anti-inflammatory mechanism of Lanqin oral solution based on the network pharmacology analysis optimized by Q-markers selection.

Network pharmacology is widely used to predict the mechanism of traditional Chinese medicines (TCM), but the framework in traditional network pharmacology analysis ignores the relationship between the concentration of components and drug efficacy. Lanqin oral solution (LOS) is a TCM formulation that widely used in the clinical treatment of pharyngitis, but its pharmacodynamic mechanism is still unknown. The present study was designed to elaborate the anti-inflammatory mechanism of LOS based on the quality markers (Q-markers). The efficacy of LOS was correlated with the fingerprint common peaks by chemometrics to select key peaks, and the Q-markers were further confirmed by mass spectrometry. Network pharmacology analysis was performed based on the chosen Q-markers to elaborate the potential pharmacodynamic mechanisms. Four efficacy-related chromatographic peaks were screened by the novel competitive adaptive reweighted sampling (CARS) spectrum-effect relationship analysis and series of other chemometrics methods. Four peaks were further characterized as the Q-markers in the LOS by mass spectrometry, i.e., geniposide, berberine, palmatine and baicalin. The ingredient-target network demonstrated that the LOS showed more impact on the NF-κB signaling pathway to elicit anti-inflammatory ability. Overall, the present study has introduced CARS into the spectrum-effect relationship analysis for the first time, which complemented the commonly applied chemometric methods. The network established based on the screened Q-markers was highly interpretable and successfully achieved the prediction of the anti-inflammatory mechanism of LOS. The proposed workflow provides a systematic method for exploring the mechanism of TCM based on identifying efficacy indicators. More importantly, it offers a reference for clarifying the mechanisms for other TCM formulations.

Fast detection of volatile fatty acids in biogas slurry using NIR spectroscopy combined with feature wavelength selection.

To analyze the state of anaerobic digestion (AD), fast detection models of volatile fatty acids (VFAs) were constructed using near-infrared transmission spectroscopy combined with partial least squares regression to measure concentrations of the acetic acid (AA), propionic acid (PA) and total acid (TA) in biogas slurry. CARS-SA-BPSO algorithm was proposed based on competitive adaptive reweighted sampling (CARS) and simulated annealing binary particle swarm optimization algorithm (SA-BPSO) for selecting feature wavelengths of the AA, PA and TA. Regression models were established with the determination coefficient of prediction (Rp2) of 0.989, root mean squared error of prediction (RMSEP) of 0.111 and residual predictive deviation (RPD) of 9.706 for AA; Rp2 of 0.932, RMSEP of 0.116 and RPD of 3.799 for PA; Rp2 of 0.895, RMSEP of 0.689 and RPD of 3.676 for TA. It is sufficient to meet the fast detection needs of the AA and PA concentrations in biogas slurry, and basically meet the measuring demand of the TA concentration. CARS-SA-BPSO effectively improves the performance of the calibration model using sensitive wavelength selections, which provides theoretical support for establishing the spectral quantitative regression model to meet the requirements of practical application.

Exploring the potential of UAV hyperspectral image for estimating soil salinity: Effects of optimal band combination algorithm and random forest.

Hyperspectral remote sensing by unmanned aerial vehicle (UAV) is an important technical tool for rapid, accurate, and real-time monitoring of soil salinity in arid zone agroecosystems. However, the key to effective soil salinity (electrical conductivity, EC) prediction by UAV visible and near-infrared (Vis-NIR) spectroscopy depends on the selection of effective features selection techniques and robust prediction characteristics algorithms. Therefore, in this study, two advanced feature selection methods and two commonly used modeling methods were applied to predict and characterize the spatial patterns of soil salinity (EC). The aim of this study was to explore the predictive performance of different feature band selection methods and to identify a robust soil salinity mapping strategy. The results demonstrated that standard normal variate (SNV) pre-processing broadened the absorption characteristics of the spectrum. Compared with competitive adaptive reweighted sampling (CARS), the optimal band combination algorithm (OBCA) strengthened the correlation with soil salinity and had a higher variable importance in the modeling. Random forest (RF) was more stable in mapping the spatial pattern of surface soil salinity compared to the partial least squares regression model (PLSR). Our results confirm the effectiveness of OBCA and RF in the developing UAV remote sensing models for surface soil salinity estimation and mapping.

Rapid detection of chlorpyrifos pesticide residue in tea using surface-enhanced Raman spectroscopy combined with chemometrics.

Surface enhanced Raman spectroscopy based on rapid pretreatment combined with Chemometrics was used to determine chlorpyrifos residue in tea. Au nanoparticles were used to as enhance substrate. Different dosages of PSA and NBC were investigated to eliminate the tea substrate influence. Competitive adaptive reweighted sampling (CARS) was used to optimize the characteristic peaks, and compared to full spectra variables and the experiment selected variables. The results showed that PSA of 80 mg and NBC of 20 mg was an excellent approach for rapid detecting. CARS - PLS had better accuracy and stability using only 1.7% of full spectra variables. SVM model achieved better performance with R2p = 0.981, RMSEP = 1.42 and RPD = 6.78. Recoveries for five unknown concentration samples were 98.47 ~ 105.18% with RSD - 1.53% ~ 5.18%. T-test results showed that t value was 0.720, less than t0.05,4 = 2.776, demonstrating that no clear difference between the real value and predicted value. The detection time of a single sample is completed within 15 min. This study demonstrated that SERS coupled with Chemometrics and QuEChERS may be employed to rapidly examine the chlorpyrifos residue in tea towards its quality and safety monitoring.

Competitive adaptive reweighted sampling assisted partial least square analysis of excitation-emission matrix fluorescence spectroscopic data sets of certain polycyclic aromatic hydrocarbons.

Excitation-emission matrix fluorescence (EEMF) spectroscopy is a simple and sensitive analytical technique. EEMF spectrum is essentially a collection of emission and excitation spectra acquired as increasing functions of excitation and emission wavelengths, respectively. EEMF spectral data sets produced per sample are highly correlated and larger in amount that need the assistance of chemometric techniques such partial least square (PLS) analysis if one desire to build robust calibration model. The objective of the PLS algorithm is to explain maximum variation of the spectral and concentration data matrices and to maximise the correlation between them. The application of a suitable variable selection technique can significantly improve the performance of PLS calibration model. Towards this, the present work proposes application of competitive adaptive reweighted sampling (CARS) as a variable selection approach prior to PLS analysis of EEMF spectral data sets. The utility of proposed approach was successfully demonstrated by analysing the significantly overlapped EEMF spectral data set of aqueous mixtures of Anthracene, Chrysene, Fluoranthene and Pyrene that are highly carcinogenic and mutagenic in nature. The developed procedure was also successfully used for the analysis of Chrysene and Pyrene mixtures in gasoline spiked ground water samples. The CARS assisted PLS model was also compared with full spectrum PLS, genetic algorithm assisted PLS, ant colony optimisation assisted PLS and N-way PLS models. The obtained results of the present work clearly indicated that application of PLS algorithm on CARS optimised EEMF spectral variables significantly improved the performance of the calibration models.

Determination of metmyoglobin in cooked tan mutton using Vis/NIR hyperspectral imaging system.

In this study, the ENVI 4.6 software was used to obtain the spectral reflection value of samples. The outlier samples were eliminated by the Monte Carlo method, and then SPXY (sample set partitioning based on be x-y distances) was used to divide the calibration set and prediction set. The spectral images were pretreated and characteristic wavelengths were extracted. The spectral models of full and pretreated spectra and characteristic bands were established by partial least squares regression (PLSR) and principle component regression (PCR), and the optimal modeling combination was selected. The results showed that the modeling effect of the original spectrum was the best. In full-PLSR model, the determination coefficient of the calibration set (Rc2 ), the determination coefficient of prediction set (Rp2 ), and the determination coefficient of interactive verification set (Rcv2 ) were 0.8804, 0.7375, and 0.7422, and root-mean-square error of calibration set (RMSEC), root-mean-square error of prediction (RMSEP), and root mean square error of interactive validation set (RMSECV) were 2.3630, 2.9607, and 3.4209, respectively. PLSR and PCR models were established to obtain the optimal models of CARS-PLSR and PCR-PLSR. In the CARS-PLSR model, the Rc2 , Rp2 , and Rcv2 were 0.9135, 0.7654, and 0.8171, respectively, while RMSEC, RMSEP, and RMSECV were 2.0275, 2.9306, and 2.9262, respectively. In the iRF-PCR model, Rc2 , Rp2 , and Rcv2 were 0.7952, 0.7372, and 0.7280, respectively, while RMSEC, RMSEP, and RMSECV were 3.0207, 2.8278, and 3.4288, respectively. This study has demonstrated that visible and near-infrared hyperspectral imaging system can rapidly predict the content of metmyoglobin in cooked tan mutton. PRACTICAL APPLICATION: This study has demonstrated that visible and near-infrared (Vis/NIR) hyperspectral imaging system can rapidly predict the content of MetMb in cooked tan mutton. With the advantages of nondestructive, rapid, real-time, Vis/NIR, hyperspectral imaging system can be widely expanded and applied to the detection of myoglobin in meat to evaluate the color of meat.

A Raman spectroscopy analysis method for rapidly determining saccharides and its application to monitoring the extraction process of Wenxin granule manufacturing procedure.

Saccharides are the major constituents of many herbs, and they are often utilized as quality indicators of many botanical drugs, such as Chinese medicines. A method for the rapid determination of saccharides in the in-process extract solutions is beneficial for process monitoring and ensuring consistency in the quality of the end-products during the manufacturing of Chinese medicines. In this work, a method based on Raman spectroscopy and a competitive adaptive reweighted sampling-partial least squares (CARS-PLS) model was established for the rapid quantification of saccharides. The accuracy and precision of this method were confirmed by employing one monosaccharide (glucose), one oligosaccharide (maltotriose), and two polysaccharides (Codonopsis radix polysaccharides and Polygonati rhizome polysaccharides) as reference substances. The determined results correlated well with the reference values of the four substances with the coefficient of determination of prediction (Rp2) ≥ 0.9939 and the root-mean-square error of prediction (RMSEP) ≤ 1.1052 mg/mL. Then, the method was applied to monitoring the simulated extraction process for Wenxin granule manufacture using total saccharides as a quality indicator. The CARS-PLS model exhibited satisfactory fitting and predictive capability, with Rp2 and RMSEP values of 0.9743 and 1.4931 mg/mL, respectively. Our work demonstrated that Raman spectroscopy coupled with chemometrics can offer a reliable and nondestructive alternative for the determination of different types of saccharides, in addition to being useful for real-time monitoring of the extraction process during the manufacturing of Wenxin granules. The presented approach is expected to be applicable to other Chinese medicines.

Quantitative analysis of yeast fermentation process using Raman spectroscopy: Comparison of CARS and VCPA for variable selection.

Yeast is one of the most widely used microbial species in the field of microbiology, and it is crucial that rapid and accurate monitoring of its process. Therefore, this study presents a method using Raman spectroscopy for quantitative analysis of yeast fermentation process. First, a ProSP-Micro2000K Raman measuring system used to obtain the Raman spectra of eight batches of yeast samples during fermentation, and the spectra obtained were pretreated using Savitzky-Golay (SG) smoothing filter and standard normal variate (SNV). Then, two variable selection methods, which were competitive adaptive reweighted sampling (CARS) and variable combination population analysis (VCPA), were compared to search the preprocessed Raman spectroscopy characteristic wavenumber. Finally, support vector machine (SVM) was employed to construct a quantitative monitoring model of yeast fermentation process based on variables from the selected characteristic wavenumbers. The results revealed that the VCPA-SVM model showed the best prediction result with 14 selected characteristic wavelength variables. The coefficient of determination (RP2) of the optimal model was 0.979, while the root mean square error of prediction (RMSEP) was 0.108 in the validation set. The overall results demonstrate that the Raman spectroscopy integrated with chemometric approaches could be utilized as a rapid method to monitor the process of yeast cultivations.

Optimizing Rice Near-Infrared Models Using Fractional Order Savitzky-Golay Derivation (FOSGD) Combined with Competitive Adaptive Reweighted Sampling (CARS).

Developing a rapid and stable method for analyzing the quality parameters of rice is important. Near-infrared (NIR) spectroscopy combined with chemometric techniques have been used to predict the critical contents of rice and shown its accuracy and stability. To further improve the predictive ability, we combine the derivative method of fractional order Savitzky-Golay derivation (FOSGD) with the wavelength selection method of competitive adaptive reweighted sampling (CARS). Compared with the traditional integer order Savitzky-Golay derivation (IOSGD), the FOSGD could improve the resolution ratio of the raw spectra more effectively. The wavelength selection method, CARS, could further extract the informative variables from the processed spectra. Four key contents of rice samples, including moisture, amylose, chalkiness degree, and gel consistency, were utilized to validate this method. The prediction results indicated that partial least squares (PLS) models optimized with FOSGD-CARS own higher accuracy and stability with smaller the root mean squared error of cross validations (RMSECVs) and root mean squared error of predictions (RMSEPs). The proposed method is convenient and provides a practical alternative for rice analysis.

Rapid authentication of Pseudostellaria heterophylla (Taizishen) from different regions by near-infrared spectroscopy combined with chemometric methods.

Pseudostellaria heterophylla is a very popular traditional Chinese medicine herb, also called "Taizishen." Discrimination of P. heterophylla from different regions is critical for ensuring the effectiveness of drug use, because the drug effects of P. heterophylla from different regions are diversity of each other. To discriminate P. heterophylla from different regions rapidly and effectively, a model extracted by competitive adaptive reweighted sampling (CARS) was established. Original spectra of P. heterophylla in wave number range of 10,000 to 4,000 cm-1 were acquired. Orthogonal partial least squares discriminant analysis (OPLS-DA) was also used to establish a suitable model. CARS was performed for extracting key wave number variables. We found that the near-infrared spectrum of a series of samples analyzed by Row-center-SG, CARS, and OPLS-DA can effectively distinguish the P. heterophylla from different regions, and the accuracy of OPLS-DA model is also satisfactory in terms of good discrimination rate. These results show that the Row-center-SG, CARS, and OPLS-DA model can be used to identify the P. heterophylla from different regions. PRACTICAL APPLICATION: According to our research results, we can draw a conclusion that our research results may be used to distinguish the traditional Chinese medicine from those from different places of origin and the powder with similar appearance.

Moving window smoothing on the ensemble of competitive adaptive reweighted sampling algorithm.

A novel chemometrical method, named as MWS-ECARS, which is based on using the moving window smoothing upon an ensemble of competitive adaptive reweighted sampling, is proposed as the spectral variable selection approach for multivariate calibration in this study. In terms of elimination of uninformative variables, an ensemble of CARS is carried out first and MWS is then performed to search for effective variables around the high frequency variables. The variable subset with the lowest standard error of cross-validation (SECV) is treated as the optimal threshold and the corresponding moving window width is regarded as the optimal window width. The method was applied to mid-infrared (MIR) spectra of active ingredient in pesticide, near-infrared (NIR) spectra of soil organic matter and NIR spectra of total nitrogen in Solanaceae plants for variable selection. Overall results show that MWS-ECARS is a promising selection method with an improved prediction performance over three variable selection methods of variable importance projection (VIP), uninformative variables elimination (UVE) and genetic algorithms (GA).