Multiblock Analysis Applied to Fluorescence and Absorbance Spectra to Estimate Total Polyphenol Content in Extra Virgin Olive Oil

A fast and easy methodology to estimate total polyphenol content in extra virgin olive oil was developed by applying the chemometric multiblock method sequential and orthogonalized partial least squares (SO-PLS) in order to combine front-face emission fluorescence spectra (270 nm excitation waveleng...

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Autores principales:	Natalia Hernández-Sánchez, Lourdes Lleó, Belén Diezma, Eva Cristina Correa, Blanca Sastre, Jean-Michel Roger
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	antioxidants chemometrics spectroscopy Chemical technology TP1-1185
Acceso en línea:	https://doaj.org/article/9911a92c8b66408d97fc79279d4aa389
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spelling	oai:doaj.org-article:9911a92c8b66408d97fc79279d4aa3892021-11-25T17:32:34ZMultiblock Analysis Applied to Fluorescence and Absorbance Spectra to Estimate Total Polyphenol Content in Extra Virgin Olive Oil10.3390/foods101125562304-8158https://doaj.org/article/9911a92c8b66408d97fc79279d4aa3892021-10-01T00:00:00Zhttps://www.mdpi.com/2304-8158/10/11/2556https://doaj.org/toc/2304-8158A fast and easy methodology to estimate total polyphenol content in extra virgin olive oil was developed by applying the chemometric multiblock method sequential and orthogonalized partial least squares (SO-PLS) in order to combine front-face emission fluorescence spectra (270 nm excitation wavelength) and absorbance spectra. The hypothesis of this work stated that inner-filter effects in fluorescence spectra that would reduce the estimation performance of a single block model could be overcome by incorporating the absorbance spectral information of the compounds causing them. Different spectral preprocessing algorithms were applied. Double cross-validation with 50 iterations was implemented to improve the robustness of the obtained results. The PLSR model on the single block of fluorescence raw spectra achieved an RMSEP of 177.11 mg·kg<sup>−1</sup> as the median value, and the complexity of the model was high, as the median value of latent variables (LVs) was eight. Multiblock SO-PLS models with pretreated fluorescence and absorbance spectra provided better performance, although artefacts could be introduced by transformation. The combination of fluorescence and absorbance raw data decreased the RMSEP median to 134.45 mg·kg<sup>−1</sup>. Moreover, the complexity of the model was greatly reduced, which contributed to an increase in robustness. The median value of LVs was three for fluorescence data and only one for absorbance data. Validation of the methodology could be addressed by further work considering a higher number of samples and a detailed composition of polyphenols.Natalia Hernández-SánchezLourdes LleóBelén DiezmaEva Cristina CorreaBlanca SastreJean-Michel RogerMDPI AGarticleantioxidantschemometricsspectroscopyChemical technologyTP1-1185ENFoods, Vol 10, Iss 2556, p 2556 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	antioxidants chemometrics spectroscopy Chemical technology TP1-1185
spellingShingle	antioxidants chemometrics spectroscopy Chemical technology TP1-1185 Natalia Hernández-Sánchez Lourdes Lleó Belén Diezma Eva Cristina Correa Blanca Sastre Jean-Michel Roger Multiblock Analysis Applied to Fluorescence and Absorbance Spectra to Estimate Total Polyphenol Content in Extra Virgin Olive Oil
description	A fast and easy methodology to estimate total polyphenol content in extra virgin olive oil was developed by applying the chemometric multiblock method sequential and orthogonalized partial least squares (SO-PLS) in order to combine front-face emission fluorescence spectra (270 nm excitation wavelength) and absorbance spectra. The hypothesis of this work stated that inner-filter effects in fluorescence spectra that would reduce the estimation performance of a single block model could be overcome by incorporating the absorbance spectral information of the compounds causing them. Different spectral preprocessing algorithms were applied. Double cross-validation with 50 iterations was implemented to improve the robustness of the obtained results. The PLSR model on the single block of fluorescence raw spectra achieved an RMSEP of 177.11 mg·kg<sup>−1</sup> as the median value, and the complexity of the model was high, as the median value of latent variables (LVs) was eight. Multiblock SO-PLS models with pretreated fluorescence and absorbance spectra provided better performance, although artefacts could be introduced by transformation. The combination of fluorescence and absorbance raw data decreased the RMSEP median to 134.45 mg·kg<sup>−1</sup>. Moreover, the complexity of the model was greatly reduced, which contributed to an increase in robustness. The median value of LVs was three for fluorescence data and only one for absorbance data. Validation of the methodology could be addressed by further work considering a higher number of samples and a detailed composition of polyphenols.
format	article
author	Natalia Hernández-Sánchez Lourdes Lleó Belén Diezma Eva Cristina Correa Blanca Sastre Jean-Michel Roger
author_facet	Natalia Hernández-Sánchez Lourdes Lleó Belén Diezma Eva Cristina Correa Blanca Sastre Jean-Michel Roger
author_sort	Natalia Hernández-Sánchez
title	Multiblock Analysis Applied to Fluorescence and Absorbance Spectra to Estimate Total Polyphenol Content in Extra Virgin Olive Oil
title_short	Multiblock Analysis Applied to Fluorescence and Absorbance Spectra to Estimate Total Polyphenol Content in Extra Virgin Olive Oil
title_full	Multiblock Analysis Applied to Fluorescence and Absorbance Spectra to Estimate Total Polyphenol Content in Extra Virgin Olive Oil
title_fullStr	Multiblock Analysis Applied to Fluorescence and Absorbance Spectra to Estimate Total Polyphenol Content in Extra Virgin Olive Oil
title_full_unstemmed	Multiblock Analysis Applied to Fluorescence and Absorbance Spectra to Estimate Total Polyphenol Content in Extra Virgin Olive Oil
title_sort	multiblock analysis applied to fluorescence and absorbance spectra to estimate total polyphenol content in extra virgin olive oil
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/9911a92c8b66408d97fc79279d4aa389
work_keys_str_mv	AT nataliahernandezsanchez multiblockanalysisappliedtofluorescenceandabsorbancespectratoestimatetotalpolyphenolcontentinextravirginoliveoil AT lourdeslleo multiblockanalysisappliedtofluorescenceandabsorbancespectratoestimatetotalpolyphenolcontentinextravirginoliveoil AT belendiezma multiblockanalysisappliedtofluorescenceandabsorbancespectratoestimatetotalpolyphenolcontentinextravirginoliveoil AT evacristinacorrea multiblockanalysisappliedtofluorescenceandabsorbancespectratoestimatetotalpolyphenolcontentinextravirginoliveoil AT blancasastre multiblockanalysisappliedtofluorescenceandabsorbancespectratoestimatetotalpolyphenolcontentinextravirginoliveoil AT jeanmichelroger multiblockanalysisappliedtofluorescenceandabsorbancespectratoestimatetotalpolyphenolcontentinextravirginoliveoil
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Multiblock Analysis Applied to Fluorescence and Absorbance Spectra to Estimate Total Polyphenol Content in Extra Virgin Olive Oil

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