Waveband Selection for NIR Spectroscopic Analysis of Zn2+ in Soil

2013 ◽  
Vol 365-366 ◽  
pp. 737-740
Author(s):  
Li Jun Yao ◽  
Jie Mei Chen ◽  
Tao Pan
Keyword(s):  
Root Mean Square Error ◽  
Near Infrared ◽  
Spectroscopic Analysis ◽  
Correlation Coefficients ◽  
Nir Spectroscopy ◽  
Optimal Number ◽  
Moving Window ◽  
Mean Square ◽  
Selection For

Near-infrared (NIR) spectroscopy combined with moving window partial least squares (MWPLS) method was successfully applied to the waveband selection for the rapid chemical-free determination of Zn2+ in soil. Based on randomness and similarity, an effective approach was performed to obtain objective and practical models. The optimal MWPLS waveband was 1136-1252 nm, and the corresponding optimal number of PLS factors was 6. The validation root mean square error (V-SEP) and validation correlation coefficients (V-RP) of prediction were 15.658 mg kg-1 and 0.925, respectively. The Zn2+ prediction values of the validation samples are close to the measured values. The results provided a reliable NIR model and can serve as valuable references for designing the dedicated spectroscopic instruments.

Rapid Analysis of Zinc in Soil with Long-NIR Spectroscopy

2013 ◽  
Vol 365-366 ◽  
pp. 733-736 ◽  
Author(s):  
Li Jun Yao ◽  
Jie Mei Chen ◽  
Tao Pan
Keyword(s):  
Quantitative Analysis ◽  
Near Infrared ◽  
Correlation Coefficients ◽  
Nir Spectroscopy ◽  
Rapid Analysis ◽  
Optimal Number ◽  
Pls Regression ◽  
Mean Square ◽  
Three Samples ◽  
Validation Set

Near-infrared (NIR) spectroscopy combined with the partial least squares (PLS) regression was successfully applied for the rapid quantitative analysis of Zn2+ in soil. The models were established using an approach based on randomness and similarity to obtain objective and practical models. Sixty-three samples were randomly selected from a total of 148 samples as the validation set. The remaining 85 samples were used as the modeling set, and it was divided into similar calibration (50 samples) and prediction (35 samples) sets. The results show that the long-NIR region at 1100 nm to 2498 nm could be considered as the information waveband of Zn2+ in soil. The optimal number of PLS factors was 10, and the validation root mean square error (V-SEP) and validation correlation coefficients of prediction (V-RP) were 21.817 mg kg-1 and 0.849, respectively. The Zn2+ prediction values of the validation samples are close to the measured values. The results provided valuable reference for designing the dedicated spectrometers.

scholarly journals Rapid and Simultaneous Measurement of Praeruptorin A, Praeruptorin B, Praeruptorin E, and Moisture Contents in Peucedani Radix Using Near-Infrared Spectroscopy and Chemometrics

2020 ◽  
Vol 103 (2) ◽  
pp. 504-512
Author(s):  
Yijuan Hu ◽  
Hongjian Zhang ◽  
Weiqing Liang ◽  
Pan Xu ◽  
Kelang Lou ◽  
...  
Keyword(s):  
Root Mean Square Error ◽  
Mean Square Error ◽  
Root Mean Square ◽  
Near Infrared ◽  
Nir Spectroscopy ◽  
Mean Square ◽  
Determination Coefficient ◽  
Moisture Contents ◽  
Calibration Models

Abstract Background: Peucedani Radix is a popular traditional Chinese medicine herb with a long history in China. Praeruptorin A (PA), praeruptorin B (PB), and praeruptorin E (PE) are usually taken as important quality indexes of Peucedani Radix. Objective: To establish a rapid method for simultaneous determination of PA, PB, PE, and moisture contents in Peucedani Radix using near-infrared (NIR) spectroscopy and chemometrics. Methods: One hundred twenty Peucedani Radix samples were analyzed with HPLC as a reference method. The NIR spectral scanning range was from 12000 cm−1 to 4000 cm−1. Partial least squares (PLS) regression algorithm was used to establish calibration models. Three variable selection methods were investigated, including variable importance in projection (VIP), competitive adaptive reweighted sampling (CARS), and Monte Carlo uninformative variable elimination (MCUVE). The performances of the established models were evaluated by root-mean-square error (RMSEC) and determination coefficient (Rc2) of calibration set, root-mean-square error (RMSEP) and determination coefficient (Rp2) of prediction set, and residual predictive deviation (RPD). Results: A clear ranking of the performance of the calibration models could be as follows: CARS-PLS > MCUVE-PLS > VIP-PLS > Full-PLS. For CARS-PLS, Rp2, RMSEP, and RPD of the prediction set are as follows: 0.9204, 0.0860%, and 3.5850 for PA; 0.8011, 0.0431%, and 2.0868 for PB; 0.8043, 0.0367%, and 2.1569 for PE; and 0.9249, 0.3350%, and 3.6551 for moisture, respectively. Conclusions: The NIR spectroscopy combined with CARS-PLS calibration models could be used for rapid and accurate determination of PA, PB, PE, and moisture contents in Peucedani Radix samples.

Determination of Magnesium Oxide Content in Mineral Medicine Talcum Using Near-Infrared Spectroscopy Integrated with Support Vector Machine

2017 ◽  
Vol 71 (11) ◽  
pp. 2427-2436 ◽  
Author(s):  
Mi Lei ◽  
Long Chen ◽  
Bisheng Huang ◽  
Keli Chen
Keyword(s):  
Root Mean Square Error ◽  
Least Squares ◽  
Partial Least Squares ◽  
Mean Square Error ◽  
Root Mean Square ◽  
Near Infrared ◽  
Nir Spectroscopy ◽  
Support Vector ◽  
Mean Square ◽  
Characteristic Spectrum

In this research paper, a fast, quantitative, analytical model for magnesium oxide (MgO) content in medicinal mineral talcum was explored based on near-infrared (NIR) spectroscopy. MgO content in each sample was determined by ethylenediaminetetraacetic acid (EDTA) titration and taken as reference value of NIR spectroscopy, and then a variety of processing methods of spectra data were compared to establish a good NIR spectroscopy model. To start, 50 batches of talcum samples were categorized into training set and test set using the Kennard–Stone (K-S) algorithm. In a partial least squares regression (PLSR) model, both leave-one-out cross-validation (LOOCV) and training set validation (TSV) were used to screen spectrum preprocessing methods from multiplicative scatter correction (MSC), and finally the standard normal variate transformation (SNV) was chosen as the optimal pretreatment method. The modeling spectrum bands and ranks were optimized using PLSR method, and the characteristic spectrum ranges were determined as 11995–10664, 7991–6661, and 4326–3999 cm−1, with four optimal ranks. In the support vector machine (SVM) model, the radical basis function (RBF) kernel function was used. Moreover, the full spectrum data of samples pretreated with SNV, the characteristic spectrum data screened using synergy interval partial least squares (SiPLS), and the scoring data of the first four ranks obtained by a partial least squares (PLS) dimension reduction of characteristic spectrum were taken as input variables of SVM, and the MgO content reference values of various sample were taken as output values. In addition, the SVM model internal parameters were optimized using the grid optimization method (GRID), particle swarm optimization (PSO), and genetic algorithm (GA) so that the optimal C and g-values were determined and the validation model was established. By comprehensively comparing the validation effects of different models, it can be concluded that the scoring data of the first four ranks obtained by PLS dimension reduction of characteristic spectrum were taken as input variables of SVM, and the PLS-SVM regression model established using GRID was the optimal NIR spectroscopy quantitative model of talc. This PLS-SVM regression model (rank = 4) measured that the MgO content of talcum was in the range of 17.42–33.22%, with root mean square error of cross validation (RMSECV) of 2.2127%, root mean square error of calibration (RMSEC) of 0.6057%, and root mean square error of prediction (RMSEP) of 1.2901%. This model showed high accuracy and strong prediction capacity, which can be used for rapid prediction of MgO content in talcum.

Determination of Loganin in Qiju Dihuang Pills by Near-Infrared Spectroscopy Technique

2013 ◽  
Vol 807-809 ◽  
pp. 1978-1983 ◽  
Author(s):  
Cai Xia Xie ◽  
Hai Yan Gong ◽  
Jian Ying Liu ◽  
Jing Wei Lei ◽  
Xiao Yan Duan ◽  
...  
Keyword(s):  
Root Mean Square Error ◽  
Mean Square Error ◽  
Root Mean Square ◽  
Diffuse Reflectance ◽  
Near Infrared ◽  
Diffuse Reflectance Spectroscopy ◽  
Partial Least Square ◽  
Calibration Model ◽  
Mean Square

To establish a rapid analytical method for Loganin in Qiju Dihuang Pills (condensed) by Near-infrared Diffuse Reflectance Technique. Collecting NIR spectra by NIR Diffuse Reflectance Spectroscopy, the partial least square calibration model was built. The correlation coefficients (R2) and the root-mean-square error of cross-validation (RMSECV) were 0.99764 and 0.09340, respectively. In the external validation,coefficients of determination (r2) between NIRS and HPLC values was 0.97348,the root-mean-square error of prediction (RMSEP) was 0.08491. The results showed that the method was rapid, accurate, and could be applied to the fast determination of Loganin in Qiju Dihuang Pills (condensed).

scholarly journals Analysis of ewe’s milk by FT Near Infrared spectroscopy: measurement of samples on Petri dishes in reflectance mode

2006 ◽  
Vol 54 (2) ◽  
pp. 131-138 ◽  
Author(s):  
Květoslava Šustová ◽  
Jan Kuchtík ◽  
Stanislav Kráčmar
Keyword(s):  
Dry Matter ◽  
Near Infrared ◽  
Correlation Coefficients ◽  
Nir Spectroscopy ◽  
Urea Nitrogen ◽  
Ewe's Milk ◽  
Petri Dishes ◽  
True Protein ◽  
Metallic Mirror

Our work deals with a possibility of determination of basic composition (dry matter, fat, protein, casein, lactose and urea nitrogen) of ewe’s milk and colostrum by FT NIR spectroscopy. Samples of milk were warmed to 40 °C, agitated, cooled to 20 °C, transferred into Petri dishes and analysed by reference methods and by FT NIR in reflectance mode. The measured area was spaced by a metallic mirror. Statistically significant differences between the reference values and the calculated values of NIR were not found (p=0.05). Results of calibration for ewe’s milk determined the highest correlation coefficients: dry matter 0.983, fat 0.989, true protein 0.997, casein 0.977, lactose 0.980 and urea nitrogen 0.973. The study showed that NIRS method, when samples of milk are measured on Petri dishes, is a useful technique for the prediction of dry matter, fat, protein and casein in ewe’s milk.

scholarly journals Feasibility Study on Use of Near Infrared Spectroscopy for Rapid and Non-Destructive Determination of Gossypol Content in Intact Cottonseeds

2020 ◽  
Author(s):  
Cheng Li ◽  
Bangsong Su ◽  
Tianlun Zhao ◽  
Cong Li ◽  
Jinhong Chen ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Root Mean Square Error ◽  
Mean Square Error ◽  
Near Infrared Spectroscopy ◽  
Near Infrared ◽  
Gossypol Content ◽  
Mean Square ◽  
Standard Normal Variate ◽  
Standard Normal

Abstract Background Gossypol found in cottonseeds is toxic to human beings and monogastric animals and is a primary parameter for integrated utilization of cottonseed products. It is usually determined by the techniques relied on complex pretreatment procedures and the samples after determination cannot be used in breeding program, so it is of great importance to predict the gossypol content in cottonseeds rapidly and non-destructively to substitute the traditional analytical method. Results Gossypol content in cottonseeds was investigated by near-infrared spectroscopy (NIRS) and High-performance liquid chromatography (HPLC). Partial least squares regression, combined with spectral pretreatment methods including Savitzky-Golay smoothing, standard normal variate, multiplicative scatter correction, and first derivate, were tested for optimizing the calibration models. NIRS technique was efficient in predicting gossypol content in intact cottonseeds, as revealed by the root-mean-square error of cross-validation (RMSECV), root-mean-square error of prediction (RMSEP), coefficient for determination of prediction (Rp2), and residual predictive deviation (RPD) values for all models, being 0.05–0.07, 0.04–0.06, 0.82–0.92, and 2.3–3.4, respectively. The optimized model pretreated by Savitzky-Golay smoothing + standard normal variate + first derivate resulted in good determination of gossypol content in intact cottonseeds. Conclusions Near infrared spectroscopy coupled with different spectral pretreatments and PLS regression has exhibited the feasibility in predicting gossypol content in intact cottonseeds, rapidly and non-destructively. It could be used as an alternative method to substitute for traditional one to determine the gossypol content in intact cottonseeds.

scholarly journals Pseudo-Univariate Calibration Based on NIR Spectroscopy in the Determination of Anthocyanins and Antioxidant Activity in Grape Juices

2021 ◽  
Author(s):  
Karla Beltrame ◽  
Thays Gonçalves ◽  
Paulo Março ◽  
Sandra Gomes ◽  
Makoto Matsushita ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Near Infrared ◽  
Correlation Coefficients ◽  
Nir Spectroscopy ◽  
Grape Juice ◽  
Calibration Models ◽  
Total Anthocyanins ◽  
Alternative Methodology ◽  
Grape Juices

This work shows an alternative methodology based on a portable near-infrared (NIR) spectroscopy coupled to independent components analysis (ICA) in a pseudo-univariate calibration way to determine total anthocyanins (TA) concentration and antioxidant activity (AA) in whole grape juice. To this, the scores proportions more related to TA and AA were plotted against TA and AA obtained by its respective references methodology to build pseudo-univariate calibration models with correlation coefficients of 0.9699 and 0.9814, respectively. From the results, it is possible the suggestion that NIR spectra coupled to ICA enable to overcome interferences using first-order data and work properly when there is enough selectivity for the analyte profile in the sample data.

Waveband Selection for NIR Spectroscopy Analysis of Wastewater COD

2011 ◽  
Vol 480-481 ◽  
pp. 393-396 ◽  
Author(s):  
Tao Pan ◽  
Wei Wei Chen ◽  
Zeng Hai Chen ◽  
Jun Xie
Keyword(s):  
Model Prediction ◽  
Near Infrared ◽  
Oxygen Demand ◽  
Nir Spectroscopy ◽  
Model Complexity ◽  
Moving Window ◽  
Optimal Model ◽  
Spectroscopy Analysis ◽  
Selection For ◽  
Selection Of

Waveband selection of near-infrared (NIR) spectroscopy analysis of wastewater chemical oxygen demand (COD) by moving window partial least squares (MWPLS) method with changeable size, the optimization of PLS factor was combined with MWPLS method. According to the prediction effect, the optimal model was selected, and the corresponding waveband, number of adopted wavelengths, PLS factor, RMSEP, RP were 820-850nm, 16, 13, 25.5 mg/L, and 0.968 respectively, which was obviously superior to the optimal PLS model on the whole spectral collecting region. The result shows that the MWPLS method can improve the model prediction effect, reduce model complexity, and provide valuable reference for designing special NIR spectrometer.

scholarly journals Determination of selected parameters of quality of the dairy products by NIR spectroscopy

2011 ◽  
Vol 24 (No. 6) ◽  
pp. 255-260 ◽  
Author(s):  
J. Růžičková ◽  
K. Šustová
Keyword(s):  
Dairy Products ◽  
Near Infrared ◽  
Correlation Coefficients ◽  
Nir Spectroscopy ◽  
Integrating Sphere ◽  
Calibration Model ◽  
Titrable Acidity ◽  
Non Destructive

The possibility of the application of near-infrared spectroscopy to the analysis of the selected parameters of quality of the dairy products was followed. The contents of solids and fat, as well as pH in yoghurts (also the titrable acidity), milk semolina, and milk rice were determined. The samples were analysed by reference methods and by FT NIR spectroscope at integrating sphere within reflectance mode in the wavelength range of 10 000&ndash;4&nbsp;000 cm<sup>&ndash;1 </sup>with 100&nbsp;scans. To develop the calibration model for the components examined, the partial least squares (PLS) was used and this model was validated by full cross validation. The highest correlation coefficients were found with yoghurt: 0.998 (solids), 0.989 (fat), 0.875 (pH) and 0.989 (titrable acidity), with milk semolina: 0.967 (solids), 0.983 (fat) and 0.992 (pH), and with milk rice: 0.987 (solids), 0.990 (fat) and 0.852 (pH). The results of this study showed the availability of NIR spectroscopy for a quick and non-destructive analysis of the dairy products. &nbsp;

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