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Calibration Transfer Based on Affine Invariance for NIR without Transfer Standards

Calibration transfer is an important field for near-infrared (NIR) spectroscopy in practical applications. However, most transfer methods are constructed with standard samples, which are expensive and difficult to obtain. Taking this problem into account, this paper proposes a calibration transfer m...

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Detalles Bibliográficos
Autores principales: Zhao, Yuhui, Zhao, Ziheng, Shan, Peng, Peng, Silong, Yu, Jinlong, Gao, Shuli
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6539942/
https://www.ncbi.nlm.nih.gov/pubmed/31075972
http://dx.doi.org/10.3390/molecules24091802
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author Zhao, Yuhui
Zhao, Ziheng
Shan, Peng
Peng, Silong
Yu, Jinlong
Gao, Shuli
author_facet Zhao, Yuhui
Zhao, Ziheng
Shan, Peng
Peng, Silong
Yu, Jinlong
Gao, Shuli
author_sort Zhao, Yuhui
collection PubMed
description Calibration transfer is an important field for near-infrared (NIR) spectroscopy in practical applications. However, most transfer methods are constructed with standard samples, which are expensive and difficult to obtain. Taking this problem into account, this paper proposes a calibration transfer method based on affine invariance without transfer standards (CTAI). Our method can be utilized to adjust the difference between two instruments by affine transformation. CTAI firstly establishes a partial least squares (PLS) model of the master instrument to obtain score matrices and predicted values of the two instruments, and then the regression coefficients between each of the score vectors and predicted values are computed for the master instrument and the slave instrument, respectively. Next, angles and biases are calculated between the regression coefficients of the master instrument and the corresponding regression coefficients of the slave instrument, respectively. Finally, by introducing affine transformation, new samples are predicted based on the obtained angles and biases. A comparative study between CTAI and the other five methods was conducted, and the performances of these algorithms were tested with two NIR spectral datasets. The obtained experimental results show clearly that, in general CTAI is more robust and can also achieve the best Root Mean Square Error of test sets (RMSEPs). In addition, the results of statistical difference with the Wilcoxon signed rank test show that CTAI is generally better than the others, and at least statistically the same.
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spelling pubmed-65399422019-05-31 Calibration Transfer Based on Affine Invariance for NIR without Transfer Standards Zhao, Yuhui Zhao, Ziheng Shan, Peng Peng, Silong Yu, Jinlong Gao, Shuli Molecules Article Calibration transfer is an important field for near-infrared (NIR) spectroscopy in practical applications. However, most transfer methods are constructed with standard samples, which are expensive and difficult to obtain. Taking this problem into account, this paper proposes a calibration transfer method based on affine invariance without transfer standards (CTAI). Our method can be utilized to adjust the difference between two instruments by affine transformation. CTAI firstly establishes a partial least squares (PLS) model of the master instrument to obtain score matrices and predicted values of the two instruments, and then the regression coefficients between each of the score vectors and predicted values are computed for the master instrument and the slave instrument, respectively. Next, angles and biases are calculated between the regression coefficients of the master instrument and the corresponding regression coefficients of the slave instrument, respectively. Finally, by introducing affine transformation, new samples are predicted based on the obtained angles and biases. A comparative study between CTAI and the other five methods was conducted, and the performances of these algorithms were tested with two NIR spectral datasets. The obtained experimental results show clearly that, in general CTAI is more robust and can also achieve the best Root Mean Square Error of test sets (RMSEPs). In addition, the results of statistical difference with the Wilcoxon signed rank test show that CTAI is generally better than the others, and at least statistically the same. MDPI 2019-05-09 /pmc/articles/PMC6539942/ /pubmed/31075972 http://dx.doi.org/10.3390/molecules24091802 Text en © 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Zhao, Yuhui
Zhao, Ziheng
Shan, Peng
Peng, Silong
Yu, Jinlong
Gao, Shuli
Calibration Transfer Based on Affine Invariance for NIR without Transfer Standards
title Calibration Transfer Based on Affine Invariance for NIR without Transfer Standards
title_full Calibration Transfer Based on Affine Invariance for NIR without Transfer Standards
title_fullStr Calibration Transfer Based on Affine Invariance for NIR without Transfer Standards
title_full_unstemmed Calibration Transfer Based on Affine Invariance for NIR without Transfer Standards
title_short Calibration Transfer Based on Affine Invariance for NIR without Transfer Standards
title_sort calibration transfer based on affine invariance for nir without transfer standards
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6539942/
https://www.ncbi.nlm.nih.gov/pubmed/31075972
http://dx.doi.org/10.3390/molecules24091802
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