scholarly journals The Combined Optimization of Savitzky-Golay Smoothing and Multiplicative Scatter Correction for FT-NIR PLS Models

2013 ◽  
Vol 2013 ◽  
pp. 1-9 ◽  
Author(s):  
Huazhou Chen ◽  
Qiqing Song ◽  
Guoqiang Tang ◽  
Quanxi Feng ◽  
Liang Lin
Keyword(s):  
Latent Variables ◽  
Near Infrared ◽  
Scatter Correction ◽  
Nir Spectroscopy ◽  
Spectroscopy Analysis ◽  
Multiplicative Scatter Correction ◽  
Pls Modeling ◽  
Smoothing Parameters ◽  
Better Than

The combined optimization of Savitzky-Golay (SG) smoothing and multiplicative scatter correction (MSC) were discussed based on the partial least squares (PLS) models in Fourier transform near-infrared (FT-NIR) spectroscopy analysis. A total of 5 cases of separately (or combined) using SG smoothing and MSC were designed and compared for optimization. For every case, the SG smoothing parameters were optimized with the number of PLS latent variables (F), with an expanded number of smoothing points. Taking the FT-NIR analysis of soil organic matter (SOM) as an example, the joint optimization of SG smoothing and MSC was achieved based on PLS modeling. The results showed that the optimal pretreatment was successively using SG smoothing and MSC, in which the SG smoothing parameters were 4th degree of polynomial, 2nd-order derivative, and 67 smoothing points, the best corresponding F, RMSEP, and RP were 7, 0.3982 (%), and 0.8862, respectively. This result was far better than those without any pretreatment. The combined optimization of SG smoothing and MSC could obviously improve the modeling result for NIR analysis of SOM. In addition, a new method for the classification of calibration and prediction was proposed by normalization principle. The optimizations were done on this basis of this classification.

The Effect of Multiplicative Scatter Correction (MSC) and Linearity Improvement in NIR Spectroscopy

1988 ◽  
Vol 42 (7) ◽  
pp. 1273-1284 ◽  
Author(s):  
Tomas Isaksson ◽  
Tormod Næs
Keyword(s):  
Near Infrared ◽  
Scatter Correction ◽  
Principal Component Regression ◽  
Nir Spectroscopy ◽  
Principal Component ◽  
Data Sets ◽  
Prediction Errors ◽  
Regression Methods ◽  
Multiplicative Scatter Correction ◽  
Linearity Improvement

Near-infrared (NIR) reflectance spectra of five different food products were measured. The spectra were transformed by multiplicative scatter correction (MSC). Principal component regression (PCR) was performed, on both scatter-corrected and uncorrected spectra. Calibration and prediction were performed for four food constituents: protein, fat, water, and carbohydrates. All regressions gave lower prediction errors (7–68% improvement) by the use of MSC spectra than by the use of uncorrected absorbance spectra. One of these data sets was studied in more detail to clarify the effects of the MSC, by using PCR score, residual, and leverage plots. The improvement by using nonlinear regression methods is indicated.

Model Optimization for near-Infrared Spectroscopy Analysis of Chemical Oxygen Demand of Wastewater

2012 ◽  
Vol 500 ◽  
pp. 832-837 ◽  
Author(s):  
Tao Pan ◽  
Wei Wei Chen ◽  
Wen Jie Huang ◽  
Rui Tuo Qu
Keyword(s):  
Chemical Oxygen Demand ◽  
Near Infrared ◽  
Oxygen Demand ◽  
Nir Spectroscopy ◽  
Partial Least Square ◽  
Least Square ◽  
Simultaneous Optimization ◽  
Model Optimization ◽  
Spectroscopy Analysis ◽  
Smoothing Parameters

A directly rapid quantitative analysis method for chemical oxygen demand (COD) of wastewater samples was established by near-infrared (NIR) spectroscopy and partial least square (PLS) method. The optimization of Savitzky-Golay (SG) smoothing modes combined with PLS factor was applied to optimize the model of NIR spectroscopy analysis here. The waveband used for modeling was the combination of 400-1878 nm and 2088-2338 nm. The optimal smoothing parameters were the 5th derivative smoothing, 5th degree polynomial, 17 smoothing points, the optimal PLS factor, root mean squared error of predication (RMSEP) and correlation coefficient of predication (RP) were 7, 33.2 (mg/L) and 0.929 respectively, which was obviously superior to the direct PLS model without SG smoothing and ones based on the whole spectral collecting region 400-2500 nm. This demonstrated that NIR spectroscopy can be applied to the rapid determination of COD of wastewater, large-scale simultaneous optimization selection of SG smoothing parameters and PLS factor can be effectively applied to the model optimization of NIR analysis.

scholarly journals Rapid Analysis of Alcohol Content During the Green Jujube Wine Fermentation by FT-NIR

2020 ◽  
Vol 145 ◽  
pp. 01037
Author(s):  
Guifeng Li ◽  
Ni Yan ◽  
Lu Yuan ◽  
Jianhu Wu ◽  
Junjie Du ◽  
...  
Keyword(s):  
Latent Variables ◽  
Near Infrared ◽  
Scatter Correction ◽  
Nir Spectroscopy ◽  
Quantitative Model ◽  
Partial Least Square ◽  
Least Square ◽  
Partial Least Square Regression ◽  
Alcohol Content ◽  
Mean Square Errors

The near-infrared (NIR) spectroscopy combined with partial least square regression (PLS) were applied for the prediction of the alcohol content of jujube wine. The NIR spectroscopy was used to collect the spectral data of the jujube wine samples during fermentation and the data were used to establish the quantitative model of alcohol content to achieve rapid on-line detection. The NIR spectroscopy in the range of 950 to 1650 nm from jujube wine were collected and pre-treated by MSC (Multiplicative Scatter Correction) and FD (First Derivative). The alcohol content was measured with alcohol meter. Spectral wavelength selection and latent variables were optimized for the lowest root mean square errors. The results show that the FD - PLS model, which yielded R2 of 0.9246 and RMSEC of 0.6572, is superior to the MSC- PLS model. Results confirmed that NIR spectroscopy is a promising technique for routine assessment of alcohol content of jujube wine and is a viable and advantageous alternative to the chemical procedures involving laborious extractions. The feasibility of the method was thus verified.

scholarly journals Feasibility of Using VIS/NIR Spectroscopy and Multivariate Analysis for Pesticide Residue Detection in Tomatoes

Processes ◽  
2021 ◽  
Vol 9 (2) ◽  
pp. 196
Author(s):  
Araz Soltani Nazarloo ◽  
Vali Rasooli Sharabiani ◽  
Yousef Abbaspour Gilandeh ◽  
Ebrahim Taghinezhad ◽  
Mariusz Szymanek ◽  
...  
Keyword(s):  
Near Infrared ◽  
Cross Validation ◽  
Low Cost ◽  
Moving Average ◽  
Nir Spectroscopy ◽  
Control Treatment ◽  
Residue Detection ◽  
Non Destructive ◽  
Reflective Spectroscopy

The purpose of this work was to investigate the detection of the pesticide residual (profenofos) in tomatoes by using visible/near-infrared spectroscopy. Therefore, the experiments were performed on 180 tomato samples with different percentages of profenofos pesticide (higher and lower values than the maximum residual limit (MRL)) as compared to the control (no pesticide). VIS/near infrared (NIR) spectral data from pesticide solution and non-pesticide tomato samples (used as control treatment) impregnated with different concentrations of pesticide in the range of 400 to 1050 nm were recorded by a spectrometer. For classification of tomatoes with pesticide content at lower and higher levels of MRL as healthy and unhealthy samples, we used different spectral pre-processing methods with partial least squares discriminant analysis (PLS-DA) models. The Smoothing Moving Average pre-processing method with the standard error of cross validation (SECV) = 4.2767 was selected as the best model for this study. In addition, in the calibration and prediction sets, the percentages of total correctly classified samples were 90 and 91.66%, respectively. Therefore, it can be concluded that reflective spectroscopy (VIS/NIR) can be used as a non-destructive, low-cost, and rapid technique to control the health of tomatoes impregnated with profenofos pesticide.

Reaction Monitoring in Explorative Organic Synthesis Using Fiber-Optical NIR Spectroscopy and Principal Component Analysis

1996 ◽  
Vol 50 (12) ◽  
pp. 1541-1544 ◽  
Author(s):  
Hans-René Bjørsvik
Keyword(s):  
Principal Component Analysis ◽  
Data Analysis ◽  
Latent Variables ◽  
Near Infrared ◽  
Nir Spectroscopy ◽  
Principal Component ◽  
Component Analysis ◽  
Quantitative Information ◽  
Chemistry Laboratory ◽  
Reaction Profile

A method of combining spectroscopy and multivariate data analysis for obtaining quantitative information on how a reaction proceeds is presented. The method is an approach for the explorative synthetic organic laboratory rather than the analytical chemistry laboratory. The method implements near-infrared spectroscopy with an optical fiber transreflectance probe as instrumentation. The data analysis consists of decomposition of the spectral data, which are recorded during the course of a reaction by using principal component analysis to obtain latent variables, scores, and loading. From the scores and the corresponding reaction time, it is possible to obtain a reaction profile. This reaction profile can easily be recalculated to obtain the concentration profile over time. This calculation is based on only two quantitative measurements, which can be (1) measurement from the work-up of the reaction or (2) chromatographic analysis from two withdrawn samples during the reaction. The method is applied to the synthesis of 3-amino-propan-1,2-diol.

Foliar Damage Assessment and Selection of Cold Resistant Genotypes Using near Infrared Spectra of Eucalyptus Globulus Leaves

2009 ◽  
Vol 17 (4) ◽  
pp. 223-231 ◽  
Author(s):  
Rosario del P. Castillo ◽  
David Contreras ◽  
Matthias Otto ◽  
Jaime Baeza ◽  
Juanita Freer
Keyword(s):  
Eucalyptus Globulus ◽  
Near Infrared ◽  
Cold Resistance ◽  
External Validation ◽  
Scatter Correction ◽  
Nir Spectroscopy ◽  
Near Infrared Spectra ◽  
Orthogonal Signal Correction ◽  
Foliar Damage ◽  
Reference Parameters

Near infrared (NIR) spectroscopy was used to predict cold resistance in Eucalyptus globulus genotypes after acclimatation treatments at low temperatures. Branches of the genotypes were maintained during 31 days in three cold chambers and the NIR spectra of milled leaves were obtained. The samples were subsequently exposed to artificial freezing (with some branches exposed to −2°C) and the foliar damage was assessed by visually estimating the necrotic area of each leaf. These values were used as reference parameters to evaluate cold resistance in the genotypes. A partial least squares (PLS) method was performed using the foliar damage and the NIR spectra of leaves. Spectra were treated with multiplicative scatter correction (MSC) and orthogonal signal correction (OSC). An excellent model was achieved which predicted foliar damage in the genotypes with a low standard error of prediction (3.5%), a high regression coefficient in cross-validation and external validation ( r > 0.9) and a high percentage of the variance explained by the spectra (95.4%). Furthermore, a pattern recognition method, using a regularised discriminant analysis (RDA) of the scores matrix obtained in PLS, in a denominated PLS/RDA on scores strategy, was applied directly to the spectra to classify each genotype as tolerant or sensitive; 100% of the genotypes were correctly assigned. These results demonstrate the advantages of using the NIR spectra of leaves as a rapid, nondestructive tool to evaluate cold resistance in genotypes.

Classification of Chinese Soybean Paste by Fourier Transform Near-Infrared (FT-NIR) Spectroscopy and Different Supervised Pattern Recognition

2011 ◽  
Vol 5 (4) ◽  
pp. 928-934 ◽  
Author(s):  
Hui Jiang ◽  
Guohai Liu ◽  
Xiahong Xiao ◽  
Shuang Yu ◽  
Congli Mei ◽  
...  
Keyword(s):  
Pattern Recognition ◽  
Fourier Transform ◽  
Near Infrared ◽  
Nir Spectroscopy ◽  
Soybean Paste

Piece-Wise Multiplicative Scatter Correction Applied to Near-Infrared Diffuse Transmittance Data from Meat Products

1993 ◽  
Vol 47 (6) ◽  
pp. 702-709 ◽  
Author(s):  
Tomas Isaksson ◽  
Bruce Kowalski
Keyword(s):  
Root Mean Square Error ◽  
Near Infrared ◽  
Scatter Correction ◽  
Meat Product ◽  
Meat Products ◽  
Correction Method ◽  
Prediction Errors ◽  
Mean Square ◽  
Multiplicative Scatter Correction ◽  
Further Development

This paper presents a nonlinear scatter correction method, called piece-wise multiplicative scatter correction (PMSC), that is a further development of the multiplicative scatter correction (MSC) method. Near-infrared diffuse transmittance (NIT) data from meat and meat product samples were used to test the predictive performances of the PMSC and the MSC methods. With the use of PMSC, the prediction errors, expressed as the root mean square error of prediction (RMSEP), were improved by up to 36% for protein, up to 55% for fat, and up to 37% for water, in comparison to uncorrected data. The corresponding improvements by using PMSC compared to MSC were up to 22%, 24%, and 31% for protein, fat, and water, respectively.

Classification of Automobile Lubricant by Near-Infrared Spectroscopy Combined with Machine Classification

2011 ◽  
Vol 460-461 ◽  
pp. 667-672
Author(s):  
Yun Zhao ◽  
Xing Xu ◽  
Yong He
Keyword(s):  
Near Infrared ◽  
Prediction Models ◽  
Nir Spectroscopy ◽  
Partial Least Square ◽  
Least Square ◽  
Support Vector ◽  
Training Set ◽  
Test Set ◽  
Svm Model

The main objective of this paper is to classify four kinds of automobile lubricant by near-infrared (NIR) spectral technology and to observe whether NIR spectroscopy could be used for predicting water content. Principle component analysis (PCA) was applied to reduce the information from the spectral data and first two PCs were used to cluster the samples. Partial least square (PLS), least square support vector machine (LS-SVM), and Gaussian processes classification (GPC) were employed to develop prediction models. There were 120 samples for training set and test set. Two LS-SVM models with first five PCs and first six PCs were built, respectively, and accuracy of the model with five PCs is adequate with less calculation. The results from the experiment indicate that the LS-SVM model outperforms the PLS model and GPC model outperforms the LS-SVM model.

scholarly journals Prediction and Utilization of Malondialdehyde in Exotic Pine Under Drought Stress Using Near-Infrared Spectroscopy

2021 ◽  
Vol 12 ◽  
Author(s):  
Yini Zhang ◽  
Qifu Luan ◽  
Jingmin Jiang ◽  
Yanjie Li
Keyword(s):  
Drought Stress ◽  
Loblolly Pine ◽  
Latent Variables ◽  
Near Infrared ◽  
Membrane Lipids ◽  
Combined Treatment ◽  
Membrane Damage ◽  
Nir Spectroscopy ◽  
Pinus Elliottii ◽  
Plasma Membrane Damage

Drought is a major abiotic stress that adversely affects the growth and productivity of plants. Malondialdehyde (MDA), a substance produced by membrane lipids in response to reactive oxygen species (ROS), can be used as a drought indicator to evaluate the degree of plasma membrane damage and the ability of plants to drought stress tolerance. Still measuring MDA is usually a labor- and time-consuming task. In this study, near-infrared (NIR) spectroscopy combined with partial least squares (PLS) was used to obtain rapid and high-throughput measurements of MDA, and the application of this technique to plant drought stress experiments was also investigated. Two exotic conifer tree species, namely, slash pine (Pinus elliottii) and loblolly pine (Pinus taeda), were used as plant material exposed to drought stress; different types of spectral preprocessing methods and important feature-selection algorithms were applied to the PLS model to calibrate it and obtain the best MDA-predicting model. The results show that the best PLS model is established via the combined treatment of detrended variable–significant multivariate correlation algorithm (DET-sMC), where latent variables (LVs) were 6. This model has a respectable predictive capability, with a correlation coefficient (R2) of 0.66, a root mean square error (RMSE) of 2.28%, and a residual prediction deviation (RPD) of 1.51, and it was successfully implemented in drought stress experiments as a reliable and non-destructive method to detect the MDA content in real time.

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