New Constructed EEM Spectra Combined with N-PLS Analysis Approach as an Effective Way to Determine Multiple Target Compounds in Complex Samples

Excitation–emission matrix (EEM) fluorescence spectroscopy has been applied to many fields. In this study, a simple method was proposed to obtain the new constructed three-dimensional (3D) EEM spectra based on the original EEM spectra. Then, the application of the N-PLS method to the new constructed...
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Autor*in:	Zeying Li [verfasserIn] Na Feng [verfasserIn] Xinkang Li [verfasserIn] Yuan Lin [verfasserIn] Xiangzhi Zhang [verfasserIn] Baoqiong Li [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2022

Schlagwörter:	new constructed spectra N-way partial least squares partial least squares quantitative analysis complex samples

Übergeordnetes Werk:	In: Molecules - MDPI AG, 2003, 27(2022), 23, p 8378
Übergeordnetes Werk:	volume:27 ; year:2022 ; number:23, p 8378

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3390/molecules27238378

Katalog-ID:	DOAJ083426795

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520			\|a Excitation–emission matrix (EEM) fluorescence spectroscopy has been applied to many fields. In this study, a simple method was proposed to obtain the new constructed three-dimensional (3D) EEM spectra based on the original EEM spectra. Then, the application of the N-PLS method to the new constructed 3D EEM spectra was proposed to quantify target compounds in two complex data sets. The quantitative models were established on external sample sets and validated using statistical parameters. For validation purposes, the obtained results were compared with those obtained by applying the N-PLS method to the original EEM spectra and applying the PLS method to the extracted maximum spectra in the concatenated mode. The comparison of the results demonstrated that, given the advantages of less useless information and a high calculating speed of the new constructed 3D EEM spectra, N-PLS on the new constructed 3D EEM spectra obtained better quantitative analysis results with a correlation coefficient of prediction above 0.9906 and recovery values in the range of 85.6–95.6%. Therefore, one can conclude that the N-PLS method combined with the new constructed 3D EEM spectra is expected to be broadened as an alternative strategy for the simultaneous determination of multiple target compounds.
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653		0	\|a Organic chemistry
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spelling	10.3390/molecules27238378 doi (DE-627)DOAJ083426795 (DE-599)DOAJfa3c71cba0304339b4cc0e2f44ee2ce5 DE-627 ger DE-627 rakwb eng QD241-441 Zeying Li verfasserin aut New Constructed EEM Spectra Combined with N-PLS Analysis Approach as an Effective Way to Determine Multiple Target Compounds in Complex Samples 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Excitation–emission matrix (EEM) fluorescence spectroscopy has been applied to many fields. In this study, a simple method was proposed to obtain the new constructed three-dimensional (3D) EEM spectra based on the original EEM spectra. Then, the application of the N-PLS method to the new constructed 3D EEM spectra was proposed to quantify target compounds in two complex data sets. The quantitative models were established on external sample sets and validated using statistical parameters. For validation purposes, the obtained results were compared with those obtained by applying the N-PLS method to the original EEM spectra and applying the PLS method to the extracted maximum spectra in the concatenated mode. The comparison of the results demonstrated that, given the advantages of less useless information and a high calculating speed of the new constructed 3D EEM spectra, N-PLS on the new constructed 3D EEM spectra obtained better quantitative analysis results with a correlation coefficient of prediction above 0.9906 and recovery values in the range of 85.6–95.6%. Therefore, one can conclude that the N-PLS method combined with the new constructed 3D EEM spectra is expected to be broadened as an alternative strategy for the simultaneous determination of multiple target compounds. new constructed spectra N-way partial least squares partial least squares quantitative analysis complex samples Organic chemistry Na Feng verfasserin aut Xinkang Li verfasserin aut Yuan Lin verfasserin aut Xiangzhi Zhang verfasserin aut Baoqiong Li verfasserin aut In Molecules MDPI AG, 2003 27(2022), 23, p 8378 (DE-627)311313132 (DE-600)2008644-1 14203049 nnns volume:27 year:2022 number:23, p 8378 https://doi.org/10.3390/molecules27238378 kostenfrei https://doaj.org/article/fa3c71cba0304339b4cc0e2f44ee2ce5 kostenfrei https://www.mdpi.com/1420-3049/27/23/8378 kostenfrei https://doaj.org/toc/1420-3049 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 27 2022 23, p 8378
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allfieldsSound	10.3390/molecules27238378 doi (DE-627)DOAJ083426795 (DE-599)DOAJfa3c71cba0304339b4cc0e2f44ee2ce5 DE-627 ger DE-627 rakwb eng QD241-441 Zeying Li verfasserin aut New Constructed EEM Spectra Combined with N-PLS Analysis Approach as an Effective Way to Determine Multiple Target Compounds in Complex Samples 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Excitation–emission matrix (EEM) fluorescence spectroscopy has been applied to many fields. In this study, a simple method was proposed to obtain the new constructed three-dimensional (3D) EEM spectra based on the original EEM spectra. Then, the application of the N-PLS method to the new constructed 3D EEM spectra was proposed to quantify target compounds in two complex data sets. The quantitative models were established on external sample sets and validated using statistical parameters. For validation purposes, the obtained results were compared with those obtained by applying the N-PLS method to the original EEM spectra and applying the PLS method to the extracted maximum spectra in the concatenated mode. The comparison of the results demonstrated that, given the advantages of less useless information and a high calculating speed of the new constructed 3D EEM spectra, N-PLS on the new constructed 3D EEM spectra obtained better quantitative analysis results with a correlation coefficient of prediction above 0.9906 and recovery values in the range of 85.6–95.6%. Therefore, one can conclude that the N-PLS method combined with the new constructed 3D EEM spectra is expected to be broadened as an alternative strategy for the simultaneous determination of multiple target compounds. new constructed spectra N-way partial least squares partial least squares quantitative analysis complex samples Organic chemistry Na Feng verfasserin aut Xinkang Li verfasserin aut Yuan Lin verfasserin aut Xiangzhi Zhang verfasserin aut Baoqiong Li verfasserin aut In Molecules MDPI AG, 2003 27(2022), 23, p 8378 (DE-627)311313132 (DE-600)2008644-1 14203049 nnns volume:27 year:2022 number:23, p 8378 https://doi.org/10.3390/molecules27238378 kostenfrei https://doaj.org/article/fa3c71cba0304339b4cc0e2f44ee2ce5 kostenfrei https://www.mdpi.com/1420-3049/27/23/8378 kostenfrei https://doaj.org/toc/1420-3049 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 27 2022 23, p 8378
language	English
source	In Molecules 27(2022), 23, p 8378 volume:27 year:2022 number:23, p 8378
sourceStr	In Molecules 27(2022), 23, p 8378 volume:27 year:2022 number:23, p 8378
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topic_facet	new constructed spectra N-way partial least squares partial least squares quantitative analysis complex samples Organic chemistry
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authorswithroles_txt_mv	Zeying Li @@aut@@ Na Feng @@aut@@ Xinkang Li @@aut@@ Yuan Lin @@aut@@ Xiangzhi Zhang @@aut@@ Baoqiong Li @@aut@@
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callnumber-first	Q - Science
author	Zeying Li
spellingShingle	Zeying Li misc QD241-441 misc new constructed spectra misc N-way partial least squares misc partial least squares misc quantitative analysis misc complex samples misc Organic chemistry New Constructed EEM Spectra Combined with N-PLS Analysis Approach as an Effective Way to Determine Multiple Target Compounds in Complex Samples
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topic_title	QD241-441 New Constructed EEM Spectra Combined with N-PLS Analysis Approach as an Effective Way to Determine Multiple Target Compounds in Complex Samples new constructed spectra N-way partial least squares partial least squares quantitative analysis complex samples
topic	misc QD241-441 misc new constructed spectra misc N-way partial least squares misc partial least squares misc quantitative analysis misc complex samples misc Organic chemistry
topic_unstemmed	misc QD241-441 misc new constructed spectra misc N-way partial least squares misc partial least squares misc quantitative analysis misc complex samples misc Organic chemistry
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title	New Constructed EEM Spectra Combined with N-PLS Analysis Approach as an Effective Way to Determine Multiple Target Compounds in Complex Samples
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title_full	New Constructed EEM Spectra Combined with N-PLS Analysis Approach as an Effective Way to Determine Multiple Target Compounds in Complex Samples
author_sort	Zeying Li
journal	Molecules
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author_browse	Zeying Li Na Feng Xinkang Li Yuan Lin Xiangzhi Zhang Baoqiong Li
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title_sort	new constructed eem spectra combined with n-pls analysis approach as an effective way to determine multiple target compounds in complex samples
callnumber	QD241-441
title_auth	New Constructed EEM Spectra Combined with N-PLS Analysis Approach as an Effective Way to Determine Multiple Target Compounds in Complex Samples
abstract	Excitation–emission matrix (EEM) fluorescence spectroscopy has been applied to many fields. In this study, a simple method was proposed to obtain the new constructed three-dimensional (3D) EEM spectra based on the original EEM spectra. Then, the application of the N-PLS method to the new constructed 3D EEM spectra was proposed to quantify target compounds in two complex data sets. The quantitative models were established on external sample sets and validated using statistical parameters. For validation purposes, the obtained results were compared with those obtained by applying the N-PLS method to the original EEM spectra and applying the PLS method to the extracted maximum spectra in the concatenated mode. The comparison of the results demonstrated that, given the advantages of less useless information and a high calculating speed of the new constructed 3D EEM spectra, N-PLS on the new constructed 3D EEM spectra obtained better quantitative analysis results with a correlation coefficient of prediction above 0.9906 and recovery values in the range of 85.6–95.6%. Therefore, one can conclude that the N-PLS method combined with the new constructed 3D EEM spectra is expected to be broadened as an alternative strategy for the simultaneous determination of multiple target compounds.
abstractGer	Excitation–emission matrix (EEM) fluorescence spectroscopy has been applied to many fields. In this study, a simple method was proposed to obtain the new constructed three-dimensional (3D) EEM spectra based on the original EEM spectra. Then, the application of the N-PLS method to the new constructed 3D EEM spectra was proposed to quantify target compounds in two complex data sets. The quantitative models were established on external sample sets and validated using statistical parameters. For validation purposes, the obtained results were compared with those obtained by applying the N-PLS method to the original EEM spectra and applying the PLS method to the extracted maximum spectra in the concatenated mode. The comparison of the results demonstrated that, given the advantages of less useless information and a high calculating speed of the new constructed 3D EEM spectra, N-PLS on the new constructed 3D EEM spectra obtained better quantitative analysis results with a correlation coefficient of prediction above 0.9906 and recovery values in the range of 85.6–95.6%. Therefore, one can conclude that the N-PLS method combined with the new constructed 3D EEM spectra is expected to be broadened as an alternative strategy for the simultaneous determination of multiple target compounds.
abstract_unstemmed	Excitation–emission matrix (EEM) fluorescence spectroscopy has been applied to many fields. In this study, a simple method was proposed to obtain the new constructed three-dimensional (3D) EEM spectra based on the original EEM spectra. Then, the application of the N-PLS method to the new constructed 3D EEM spectra was proposed to quantify target compounds in two complex data sets. The quantitative models were established on external sample sets and validated using statistical parameters. For validation purposes, the obtained results were compared with those obtained by applying the N-PLS method to the original EEM spectra and applying the PLS method to the extracted maximum spectra in the concatenated mode. The comparison of the results demonstrated that, given the advantages of less useless information and a high calculating speed of the new constructed 3D EEM spectra, N-PLS on the new constructed 3D EEM spectra obtained better quantitative analysis results with a correlation coefficient of prediction above 0.9906 and recovery values in the range of 85.6–95.6%. Therefore, one can conclude that the N-PLS method combined with the new constructed 3D EEM spectra is expected to be broadened as an alternative strategy for the simultaneous determination of multiple target compounds.
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title_short	New Constructed EEM Spectra Combined with N-PLS Analysis Approach as an Effective Way to Determine Multiple Target Compounds in Complex Samples
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author2	Na Feng Xinkang Li Yuan Lin Xiangzhi Zhang Baoqiong Li
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up_date	2024-07-03T17:24:49.938Z
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New Constructed EEM Spectra Combined with N-PLS Analysis Approach as an Effective Way to Determine Multiple Target Compounds in Complex Samples

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