Prediction of the Crystallinity of White Pine Using near Infrared Spectroscopy

2011 ◽  
Vol 183-185 ◽  
pp. 1215-1218
Author(s):  
Zhi Hua Qu ◽  
Li Hai Wang
Keyword(s):  
Infrared Spectroscopy ◽  
Mean Square Error ◽  
Correlation Coefficient ◽  
Near Infrared Spectroscopy ◽  
Near Infrared ◽  
Partial Least Square ◽  
Mean Square ◽  
White Pine ◽  
Pine Wood ◽  
The Mean

The crystallinity of wood is an important property of wood materials, it has an important effect on the physical, mechanical and chemical properties of cellulose fibers such as MOR, density, hardness increase, alpha-cellulose content, dimensional stability, moisture regain and dye sorption, chemical reactivity etc. The aims of this study were to investigate the ability of near infrared spectroscopy (NIR) to predict the crystallinity of white pine wood and the effect of spectra pretreatment on the prediction of crystallinity using NIR. Spectra were collected from wood powder a slowly rotating turntable and the crystallinity of wood was determined by X-ray diffractmeter (XRD) in this experiment. The results showed that NIR coupled with partial least square (PLS) method could be correlated with the crystallinity of white pine wood, and the ability of NIR prediction based on first derivative spectra was better than based on raw spectra or second derivative pretreated spectra. There was a significant correlation between NIR spectra and XRD determined crystallinity. The correlation coefficient for calibration (RC) was 0.932; the mean square error of calibration (RMSEC) was 0.022; the correlation coefficient for validation (RV) was 0.911; the mean square error of calibration (RMSEV) was 0.023. It was proved that NIR can rapidly and accurately predict white pine wood crystallinity.

scholarly journals Detection of deltamethrin in cabbages using visible shortwave near-infrared spectroscopy

Food Research ◽  
2021 ◽  
Vol 5 (3) ◽  
pp. 273-280
Author(s):  
C.D.M. Ishkandar ◽  
N.M. Nawi ◽  
R. Janius ◽  
N. Mazlan ◽  
T.T. Lin
Keyword(s):  
Infrared Spectroscopy ◽  
Root Mean Square Error ◽  
Spectral Data ◽  
Mean Square Error ◽  
Root Mean Square ◽  
Near Infrared Spectroscopy ◽  
Near Infrared ◽  
Partial Least Square ◽  
Calibration Model ◽  
Mean Square

Pesticides have long been used in the cabbage industry to control pest infestation. This study investigated the potential application of low-cost and portable visible shortwave near-infrared spectroscopy for the detection of deltamethrin residue in cabbages. A total of sixty organic cabbage samples were used. The sample was divided into four batches, three batches were sprayed with deltamethrin pesticide whereas the remaining batch was not sprayed (control sample). The first three batches of the cabbages were sprayed with the pesticide at three different concentrations, namely low, medium and high with the values of 0.08, 0.11 and 0.14% volume/volume (v/v), respectively. Spectral data of the cabbage samples were collected using visible shortwave near-infrared (VSNIR) spectrometer with wavelengths range between 200 and 1100 nm. Gas chromatography-electron capture detector (GC-ECD) was used to determine the concentration of deltamethrin residues in the cabbages. Partial least square (PLS) regression method was adopted to investigate the relationship between the spectral data and deltamethrin concentration values. The calibration model produced the values of coefficient of determination (R2 ) and the root mean square error of calibration (RMSEC) of 0.98 and 0.02, respectively. For the prediction model, the values of R2 and the root mean square error of prediction (RMSEP) were 0.94 and 0.04, respectively. These results demonstrated that the proposed spectroscopic measurement is a promising technique for the detection of pesticide at different concentrations in cabbage samples.

scholarly journals Rapid Biochemical Methane Potential Evaluation of Anaerobic Co-Digestion Feedstocks Based on Near Infrared Spectroscopy and Chemometrics

Energies ◽  
2021 ◽  
Vol 14 (5) ◽  
pp. 1460
Author(s):  
Jinming Liu ◽  
Changhao Zeng ◽  
Na Wang ◽  
Jianfei Shi ◽  
Bo Zhang ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Variable Selection ◽  
Root Mean Square Error ◽  
Least Squares ◽  
Mean Square Error ◽  
Near Infrared Spectroscopy ◽  
Near Infrared ◽  
Mean Square ◽  
Biochemical Methane Potential ◽  
Methane Potential

Biochemical methane potential (BMP) of anaerobic co-digestion (co-AD) feedstocks is an essential basis for optimizing ratios of materials. Given the time-consuming shortage of conventional BMP tests, a rapid estimated method was proposed for BMP of co-AD—with straw and feces as feedstocks—based on near infrared spectroscopy (NIRS) combined with chemometrics. Partial least squares with several variable selection algorithms were used for establishing calibration models. Variable selection methods were constructed by the genetic simulated annealing algorithm (GSA) combined with interval partial least squares (iPLS), synergy iPLS, backward iPLS, and competitive adaptive reweighted sampling (CARS), respectively. By comparing the modeling performances of characteristic wavelengths selected by different algorithms, it was found that the model constructed using 57 characteristic wavelengths selected by CARS-GSA had the best prediction accuracy. For the validation set, the determination coefficient, root mean square error and relative root mean square error of the CARS-GSA model were 0.984, 6.293 and 2.600, respectively. The result shows that the NIRS regression model—constructed with characteristic wavelengths, selected by CARS-GSA—can meet actual detection requirements. Based on a large number of samples collected, the method proposed in this study can realize the rapid and accurate determination of the BMP for co-AD raw materials in biogas engineering.

Quantitative Analysis of Forsythiae fructus by Near Infrared Spectroscopy

2013 ◽  
Vol 807-809 ◽  
pp. 1967-1971
Author(s):  
Yan Bai ◽  
Xiao Yan Duan ◽  
Hai Yan Gong ◽  
Cai Xia Xie ◽  
Zhi Hong Chen ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Root Mean Square Error ◽  
Mean Square Error ◽  
Root Mean Square ◽  
Near Infrared Spectroscopy ◽  
Near Infrared ◽  
Cross Validation ◽  
Ethanol Extract ◽  
Mean Square ◽  
Validation Set

In this paper, the content of forsythoside A and ethanol-extract were rapidly determinated by near-infrared reflectance spectroscopy (NIRS). 85 samples of Forsythiae Fructus harvested in Luoyang from July to September in 2012 were divided into a calibration set (75 samples) and a validation set (10 samples). In combination with the partical least square (PLS), the quantitative calibration models of forsythoside A and ethanol-extract were established. The correlation coefficient of cross-validation (R2) was 0.98247 and 0.97214 for forsythoside A and ethanol-extract, the root-mean-square error of calibration (RMSEC) was 0.184 and 0.570, the root-mean-square error of cross-validation (RMSECV) was 0.81736 and 0.36656. The validation set were used to evaluate the performance of the models, the root-mean-square error of prediction (RMSEP) was 0.221 and 0.518. The results indicated that it was feasible to determine the content of forsythoside A and ethanol-extract in Forsythiae Fructus by near-infrared spectroscopy.

scholarly journals The Kinetic Model of the Peel Brittleness of Stored Cucumis Melons Based on Visible/Near-Infrared Spectroscopy

2020 ◽  
Vol 2020 ◽  
pp. 1-7
Author(s):  
Defang Xu ◽  
Huamin Zhao ◽  
Shujuan Zhang ◽  
Chengji Li ◽  
Fei Zhao
Keyword(s):  
Infrared Spectroscopy ◽  
Kinetic Model ◽  
Correlation Coefficient ◽  
Root Mean Square ◽  
Near Infrared Spectroscopy ◽  
Storage Time ◽  
Near Infrared ◽  
Mean Square ◽  
Zero Order Reaction ◽  
Variation Tendency

A kinetic model based on visible/near-infrared spectroscopy of the peel brittleness of “Xintian-125” Cucumis melons, the research object, stored under room temperature, was established in order to realize real-time monitoring of the peel brittleness of Cucumis melons and for prediction of storage time. The NIR and peel brittleness of melons stored for 1, 4, and 7 days were collected and measured. SG was confirmed to be the best pretreatment by comparing the PLS models established with 4 pretreatment methods, and the differences of the prediction set determination coefficient and root-mean-square were 0.818 and 23.755, respectively. CARS and SPA were adopted to extract the feature wavelengths and establish the peel brittleness of PLS prediction model. The model’s prediction accuracy was 0.919, and the prediction root-mean-square was 25.413, indicating that NIR is able to realize the prediction of the peel brittleness of Cucumis melons. As a result, a NIR-based peel brittleness kinetic model was created. The P value of the regression model was less than 0.001, and the model’s correlation coefficient was 0.8503, showing that the model is of extreme significance and high precision. The zero-order reaction equation was overfitted according to the variation tendency of the average peel brittleness of stored melons. The model’s correlation coefficient was 0.981, the standard error was 4.624, and the linear relation between the stored period and NIR was established based on it. The research proves that the NIR-based technology is able to realize quick and loss-free inspection of melons’ peel brittleness and prediction of the stored period.

Fast Determination of Active Components in Fructus Corni by Near Infrared Spectroscopy

2013 ◽  
Vol 807-809 ◽  
pp. 2054-2058
Author(s):  
Hai Yan Gong ◽  
Ya Nan Hu ◽  
Cai Xia Xie ◽  
Yong Xia Cui ◽  
Yan Bai
Keyword(s):  
Quality Control ◽  
Infrared Spectroscopy ◽  
Mean Square Error ◽  
Near Infrared Spectroscopy ◽  
Near Infrared ◽  
Calibration Model ◽  
Mean Square ◽  
Active Components ◽  
Near Infrared Reflectance ◽  
Pharmaceutical Industries

Today, near-infrared (NIR) has been proved to be a powerful analytical tool. It has been applied widely in agricultural, petrochemical, textile and pharmaceutical industries. In this paper, near-infrared spectroscopy (NIRS) combined with partical least square (PLS) was used as a qualitative tool to rapidly determinate two active components in Fructus Corni. The PLS calibration model of NIR Spectroscopy, the correlation coefficients (R2) of Loganin and Morroniside were 0.95895 and 0.98450, the root-mean-square error of cross-validation (RMSECV), the Correction of deviation, the prediction mean square error was 0.0344,0.109;0.0625, 0.2641 and 0.0948, 0.233. The result shows that, the near-infrared Reflectance Spectroscopy could be used to determinate the content of Loganin and Morroniside, and meanwhile as a simple and rapid new method for the quality assessment of Fructus Corni. In addition, the NIRS has a unique advantage in the quality control of traditional Chinese Medicine (TCM), such as rapid, accurate, nondestructive and no pollution. It is expected to be further uses in the quality control of TCM. It is can achieve the requirement of rapid detection of large quantities of Fructus Corni.

Rapid Determination of Docosahexaenoic Acid in Powdered Oil by Near-Infrared Spectroscopy

2010 ◽  
Vol 16 (2) ◽  
pp. 187-193 ◽  
Author(s):  
Yang Meiyan ◽  
Li Jing ◽  
Nie Shaoping ◽  
Hu Jielun ◽  
Yu Qiang ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Docosahexaenoic Acid ◽  
Root Mean Square Error ◽  
Mean Square Error ◽  
Root Mean Square ◽  
Near Infrared Spectroscopy ◽  
Near Infrared ◽  
Cross Validation ◽  
Mean Square ◽  
Validation Set

Near-infrared spectroscopy (NIRS) was used as a rapid and nondestructive method to determine the content of docosahexaenoic acid (DHA) in powdered oil samples. A total of 82 samples were scanned in the diffuse reflectance mode by Nicolet 5700 FTIR spectrometer and the reference values for DHA was measured by gas chromatography. Calibration equations were developed using partial least-squares regression (PLS) with internal cross-validation. Samples were split in two sets, one set used as calibration (n = 66) whereas the remaining samples (n=16) were used as validation set. Two mathematical treatments (first and second derivative), none (log(1/R)) and standard normal variate as scatter corrections and Savitzky—Golay smoothing were explored. To decide upon the number of PLS factors included in the PLS model, the model with the lowest root mean square error of cross-validation (RMSECV=0.44) for the validation set is chosen. The correlation coefficient (r) between the predicted and the reference results which used as an evaluation parameter for the models is 0.968. The root mean square error of prediction of the final model is 0.59. The results reported in this article demonstrate that FT-NIR measurements can serve as a rapid method to determine DHA in powdered oil.

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.

Quantification of Silymarin in Silybi mariani fructus: Challenging the Analytical Performance of Benchtop vs. Handheld NIR Spectrometers on Whole Seeds

Planta Medica ◽  
2021 ◽  
Author(s):  
Sophia Mayr ◽  
Simon Strasser ◽  
Christian G. Kirchler ◽  
Florian Meischl ◽  
Stefan Stuppner ◽  
...  
Keyword(s):  
Spectral Analysis ◽  
Infrared Spectroscopy ◽  
Root Mean Square Error ◽  
Mean Square Error ◽  
Root Mean Square ◽  
Near Infrared Spectroscopy ◽  
Near Infrared ◽  
Analytical Performance ◽  
Milk Thistle ◽  
Mean Square

AbstractThe content of the flavonolignan mixture silymarin and its individual components (silichristin, silidianin, silibinin A, silibinin B, isosilibinin A, and isosilibinin B) in whole and milled milk thistle seeds (Silybi mariani fructus) was analyzed with near-infrared spectroscopy. The analytical performance of one benchtop and two handheld near-infrared spectrometers was compared. Reference analysis was performed with HPLC following a Soxhlet extraction (European Pharmacopoeia) and a more resource-efficient ultrasonic extraction. The reliability of near-infrared spectral analysis determined through partial least squares regression models constructed independently for the spectral datasets obtained by the three spectrometers was as follows. The benchtop device NIRFlex N-500 performed the best both for milled and whole seeds with a root mean square error of CV between 0.01 and 0.17%. The handheld spectrometer MicroNIR 2200 as well as the microPHAZIR provided a similar performance (root mean square error of CV between 0.01 and 0.18% and between 0.01 and 0.23%, respectively). We carried out quantum chemical simulation of near-infrared spectra of silichristin, silidianin, silibinin, and isosilibinin for interpretation of the results of spectral analysis. This provided understanding of the absorption regions meaningful for the calibration. Further, it helped to better separate how the chemical and physical properties of the samples affect the analysis. While the study demonstrated that milling of samples slightly improves the performance, it was deemed to be critical only for the analysis carried out with the microPHAZIR. This study evidenced that rapid and nondestructive quantification of silymarin and individual flavonolignans is possible with miniaturized near-infrared spectroscopy in whole milk thistle seeds.

FIRST DERIVATIVE PREDICTION OF RAW BROILER SHEAR FORCE USING VISIBLE SHORT WAVE NEAR INFRARED SPECTROSCOPY

2016 ◽  
Vol 78 (7-4) ◽  
Author(s):  
Rashidah Ghazali ◽  
Herlina Abdul Rahim
Keyword(s):  
Infrared Spectroscopy ◽  
Correlation Coefficient ◽  
Root Mean Square ◽  
Near Infrared Spectroscopy ◽  
Shear Force ◽  
Near Infrared ◽  
Wavelength Region ◽  
Order Derivative ◽  
Pcr Analysis ◽  
Mean Square

A non-destructive,fast, reliable and low cost technique which is Near-Infrared Spectroscopy (NIRS) is required to replace conventional destructive texture analyser in shear force measurement. The combination of visible and shortwave near infrared (VIS-SWNIR) spectrometer and principal component regression (PCR) to assess the quality attribute of raw broiler meat texture (shear force value (kg)) was investigated. Wavelength region of visible and shortwave 662-1005 nm was selected for prediction after pre-processing. Absorbance spectra was pre-processed using the optimal Savitzky-Golay smoothing mode with 1st order derivative, 2nd degree polynomial and 31 filter points to remove the baseline shift effect. Potential outliers were identified through externally studentised residual approach. The PCR model were trained with 90 samples in calibration and validated with 44 samples in prediction datasets. From the PCR analysis, correlation coefficient of calibration (RC), the root mean square calibration (RMSEC), correlation coefficient of prediction (RP) and the root mean square prediction (RMSEP) of visible and shortwave (662-1005 nm) with 4 principal components were 0.4645,0.0898, 0.4231 and 0.0945. The predicted results can be improved by applying the 2nd order derivative and the non-linear model.

Evaluation of acetic acid and ethanol concentration in a rice vinegar internal venturi injector bioreactor using Fourier transform near infrared spectroscopy

2019 ◽  
Vol 27 (6) ◽  
pp. 416-423
Author(s):  
Thitima Phanomsophon ◽  
Panmanas Sirisomboon ◽  
Ravipat Lapcharoensuk ◽  
Bim Shrestha ◽  
Warawut Krusong
Keyword(s):  
Acetic Acid ◽  
Infrared Spectroscopy ◽  
Root Mean Square Error ◽  
Mean Square Error ◽  
Root Mean Square ◽  
Near Infrared Spectroscopy ◽  
Near Infrared ◽  
Ethanol Concentration ◽  
Mean Square ◽  
Rice Vinegar

In the process of fermenting rice vinegar, the concentration of acetic acid and ethanol concentration must be measured for monitoring of the total concentration. Near infrared spectroscopy has been used to rapidly monitor the concentration of acetic acid and ethanol concentration daily during 10 cycles of the fermentation process. The model was developed using partial least squares regression. For predicting concentration of acetic acid with near infrared spectroscopy, the coefficient of determination ( R2), root mean square error of calibration, root mean square error of cross validation, ratio of standard error of validation to standard deviation, and bias was 0.96, 2.30 g L−1, 2.44 g L−1, 1.11 g L−1, and 5.56, respectively. For ethanol concentration, the value of R2, root mean square error of calibration, root mean square error of cross validation, bias and ratio of prediction to deviation were predicted to be 0.94, 3.15 g L−1, 2.73 g L−1, −0.40 g L−1, and 4.04, respectively. However, both models provided fair performance when tested with an external set of samples, indicating that the models could be applied for rough screening.

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