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Discovery of the Linear Region of Near Infrared Diffuse Reflectance Spectra Using the Kubelka-Munk Theory

Particle size is of great importance for the quantitative model of the NIR diffuse reflectance. In this paper, the effect of sample particle size on the measurement of harpagoside in Radix Scrophulariae powder by near infrared diffuse (NIR) reflectance spectroscopy was explored. High-performance liq...

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Autores principales: Dai, Shengyun, Pan, Xiaoning, Ma, Lijuan, Huang, Xingguo, Du, Chenzhao, Qiao, Yanjiang, Wu, Zhisheng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5949317/
https://www.ncbi.nlm.nih.gov/pubmed/29869631
http://dx.doi.org/10.3389/fchem.2018.00154
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author Dai, Shengyun
Pan, Xiaoning
Ma, Lijuan
Huang, Xingguo
Du, Chenzhao
Qiao, Yanjiang
Wu, Zhisheng
author_facet Dai, Shengyun
Pan, Xiaoning
Ma, Lijuan
Huang, Xingguo
Du, Chenzhao
Qiao, Yanjiang
Wu, Zhisheng
author_sort Dai, Shengyun
collection PubMed
description Particle size is of great importance for the quantitative model of the NIR diffuse reflectance. In this paper, the effect of sample particle size on the measurement of harpagoside in Radix Scrophulariae powder by near infrared diffuse (NIR) reflectance spectroscopy was explored. High-performance liquid chromatography (HPLC) was employed as a reference method to construct the quantitative particle size model. Several spectral preprocessing methods were compared, and particle size models obtained by different preprocessing methods for establishing the partial least-squares (PLS) models of harpagoside. Data showed that the particle size distribution of 125–150 μm for Radix Scrophulariae exhibited the best prediction ability with [Formula: see text] = 0.9513, RMSEP = 0.1029 mg·g(−1), and RPD = 4.78. For the hybrid granularity calibration model, the particle size distribution of 90–180 μm exhibited the best prediction ability with [Formula: see text] = 0.8919, RMSEP = 0.1632 mg·g(−1), and RPD = 3.09. Furthermore, the Kubelka-Munk theory was used to relate the absorption coefficient k (concentration-dependent) and scatter coefficient s (particle size-dependent). The scatter coefficient s was calculated based on the Kubelka-Munk theory to study the changes of s after being mathematically preprocessed. A linear relationship was observed between k/s and absorption A within a certain range and the value for k/s was >4. According to this relationship, the model was more accurately constructed with the particle size distribution of 90–180 μm when s was kept constant or in a small linear region. This region provided a good reference for the linear modeling of diffuse reflectance spectroscopy. To establish a diffuse reflectance NIR model, further accurate assessment should be obtained in advance for a precise linear model.
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spelling pubmed-59493172018-06-04 Discovery of the Linear Region of Near Infrared Diffuse Reflectance Spectra Using the Kubelka-Munk Theory Dai, Shengyun Pan, Xiaoning Ma, Lijuan Huang, Xingguo Du, Chenzhao Qiao, Yanjiang Wu, Zhisheng Front Chem Chemistry Particle size is of great importance for the quantitative model of the NIR diffuse reflectance. In this paper, the effect of sample particle size on the measurement of harpagoside in Radix Scrophulariae powder by near infrared diffuse (NIR) reflectance spectroscopy was explored. High-performance liquid chromatography (HPLC) was employed as a reference method to construct the quantitative particle size model. Several spectral preprocessing methods were compared, and particle size models obtained by different preprocessing methods for establishing the partial least-squares (PLS) models of harpagoside. Data showed that the particle size distribution of 125–150 μm for Radix Scrophulariae exhibited the best prediction ability with [Formula: see text] = 0.9513, RMSEP = 0.1029 mg·g(−1), and RPD = 4.78. For the hybrid granularity calibration model, the particle size distribution of 90–180 μm exhibited the best prediction ability with [Formula: see text] = 0.8919, RMSEP = 0.1632 mg·g(−1), and RPD = 3.09. Furthermore, the Kubelka-Munk theory was used to relate the absorption coefficient k (concentration-dependent) and scatter coefficient s (particle size-dependent). The scatter coefficient s was calculated based on the Kubelka-Munk theory to study the changes of s after being mathematically preprocessed. A linear relationship was observed between k/s and absorption A within a certain range and the value for k/s was >4. According to this relationship, the model was more accurately constructed with the particle size distribution of 90–180 μm when s was kept constant or in a small linear region. This region provided a good reference for the linear modeling of diffuse reflectance spectroscopy. To establish a diffuse reflectance NIR model, further accurate assessment should be obtained in advance for a precise linear model. Frontiers Media S.A. 2018-05-07 /pmc/articles/PMC5949317/ /pubmed/29869631 http://dx.doi.org/10.3389/fchem.2018.00154 Text en Copyright © 2018 Dai, Pan, Ma, Huang, Du, Qiao and Wu. http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
spellingShingle Chemistry
Dai, Shengyun
Pan, Xiaoning
Ma, Lijuan
Huang, Xingguo
Du, Chenzhao
Qiao, Yanjiang
Wu, Zhisheng
Discovery of the Linear Region of Near Infrared Diffuse Reflectance Spectra Using the Kubelka-Munk Theory
title Discovery of the Linear Region of Near Infrared Diffuse Reflectance Spectra Using the Kubelka-Munk Theory
title_full Discovery of the Linear Region of Near Infrared Diffuse Reflectance Spectra Using the Kubelka-Munk Theory
title_fullStr Discovery of the Linear Region of Near Infrared Diffuse Reflectance Spectra Using the Kubelka-Munk Theory
title_full_unstemmed Discovery of the Linear Region of Near Infrared Diffuse Reflectance Spectra Using the Kubelka-Munk Theory
title_short Discovery of the Linear Region of Near Infrared Diffuse Reflectance Spectra Using the Kubelka-Munk Theory
title_sort discovery of the linear region of near infrared diffuse reflectance spectra using the kubelka-munk theory
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5949317/
https://www.ncbi.nlm.nih.gov/pubmed/29869631
http://dx.doi.org/10.3389/fchem.2018.00154
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