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A Model Transfer Method among Spectrometers Based on Improved Deep Autoencoder for Concentration Determination of Heavy Metal Ions by UV-Vis Spectra

Ultraviolet Visible (UV-Vis) spectroscopy detection technology has been widely used in quantitative analysis for its advantages of rapid and non-destructive determination. However, the difference of optical hardware severely restricts the development of spectral technology. Model transfer is one of...

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Autores principales: Zhu, Hongqiu, Shang, Yi, Wan, Qilong, Cheng, Fei, Hu, Haonan, Wu, Tiebin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10055801/
https://www.ncbi.nlm.nih.gov/pubmed/36991785
http://dx.doi.org/10.3390/s23063076
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author Zhu, Hongqiu
Shang, Yi
Wan, Qilong
Cheng, Fei
Hu, Haonan
Wu, Tiebin
author_facet Zhu, Hongqiu
Shang, Yi
Wan, Qilong
Cheng, Fei
Hu, Haonan
Wu, Tiebin
author_sort Zhu, Hongqiu
collection PubMed
description Ultraviolet Visible (UV-Vis) spectroscopy detection technology has been widely used in quantitative analysis for its advantages of rapid and non-destructive determination. However, the difference of optical hardware severely restricts the development of spectral technology. Model transfer is one of the effective methods to establish models on different instruments. Due to the high dimension and nonlinearity of spectral data, the existing methods cannot effectively extract the hidden differences in spectra of different spectrometers. Thus, based on the necessity of spectral calibration model transfer between the traditional large spectrometer and the micro-spectrometer, a novel model transfer method based on improved deep autoencoder is proposed to realize spectral reconstruction between different spectrometers. Firstly, two autoencoders are used to train the spectral data of the master and slave instrument, respectively. Then, the hidden variable constraint is added to enhance the feature representation of the autoencoder, which makes the two hidden variables equal. Combined with a Bayesian optimization algorithm for the objective function, the transfer accuracy coefficient is proposed to characterize the model transfer performance. The experimental results show that after model transfer, the spectrum of the slave spectrometer is basically coincident with the master spectrometer and the wavelength shift is eliminated. Compared with the two commonly used direct standardization (DS) and piecewise direct standardization (PDS) algorithms, the average transfer accuracy coefficient of the proposed method is improved by 45.11% and 22.38%, respectively, when there are nonlinear differences between different spectrometers.
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spelling pubmed-100558012023-03-30 A Model Transfer Method among Spectrometers Based on Improved Deep Autoencoder for Concentration Determination of Heavy Metal Ions by UV-Vis Spectra Zhu, Hongqiu Shang, Yi Wan, Qilong Cheng, Fei Hu, Haonan Wu, Tiebin Sensors (Basel) Article Ultraviolet Visible (UV-Vis) spectroscopy detection technology has been widely used in quantitative analysis for its advantages of rapid and non-destructive determination. However, the difference of optical hardware severely restricts the development of spectral technology. Model transfer is one of the effective methods to establish models on different instruments. Due to the high dimension and nonlinearity of spectral data, the existing methods cannot effectively extract the hidden differences in spectra of different spectrometers. Thus, based on the necessity of spectral calibration model transfer between the traditional large spectrometer and the micro-spectrometer, a novel model transfer method based on improved deep autoencoder is proposed to realize spectral reconstruction between different spectrometers. Firstly, two autoencoders are used to train the spectral data of the master and slave instrument, respectively. Then, the hidden variable constraint is added to enhance the feature representation of the autoencoder, which makes the two hidden variables equal. Combined with a Bayesian optimization algorithm for the objective function, the transfer accuracy coefficient is proposed to characterize the model transfer performance. The experimental results show that after model transfer, the spectrum of the slave spectrometer is basically coincident with the master spectrometer and the wavelength shift is eliminated. Compared with the two commonly used direct standardization (DS) and piecewise direct standardization (PDS) algorithms, the average transfer accuracy coefficient of the proposed method is improved by 45.11% and 22.38%, respectively, when there are nonlinear differences between different spectrometers. MDPI 2023-03-13 /pmc/articles/PMC10055801/ /pubmed/36991785 http://dx.doi.org/10.3390/s23063076 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/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 (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Zhu, Hongqiu
Shang, Yi
Wan, Qilong
Cheng, Fei
Hu, Haonan
Wu, Tiebin
A Model Transfer Method among Spectrometers Based on Improved Deep Autoencoder for Concentration Determination of Heavy Metal Ions by UV-Vis Spectra
title A Model Transfer Method among Spectrometers Based on Improved Deep Autoencoder for Concentration Determination of Heavy Metal Ions by UV-Vis Spectra
title_full A Model Transfer Method among Spectrometers Based on Improved Deep Autoencoder for Concentration Determination of Heavy Metal Ions by UV-Vis Spectra
title_fullStr A Model Transfer Method among Spectrometers Based on Improved Deep Autoencoder for Concentration Determination of Heavy Metal Ions by UV-Vis Spectra
title_full_unstemmed A Model Transfer Method among Spectrometers Based on Improved Deep Autoencoder for Concentration Determination of Heavy Metal Ions by UV-Vis Spectra
title_short A Model Transfer Method among Spectrometers Based on Improved Deep Autoencoder for Concentration Determination of Heavy Metal Ions by UV-Vis Spectra
title_sort model transfer method among spectrometers based on improved deep autoencoder for concentration determination of heavy metal ions by uv-vis spectra
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10055801/
https://www.ncbi.nlm.nih.gov/pubmed/36991785
http://dx.doi.org/10.3390/s23063076
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