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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MDPI AG
2021-10-01
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| Series: | Foods |
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| Online Access: | https://www.mdpi.com/2304-8158/10/11/2556 |
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| 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 |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-03-10T05:30:41Z |
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| id | doaj.art-9911a92c8b66408d97fc79279d4aa389 |
| institution | Directory Open Access Journal |
| issn | 2304-8158 |
| language | English |
| last_indexed | 2024-03-10T05:30:41Z |
| publishDate | 2021-10-01 |
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| record_format | Article |
| series | Foods |
| spelling | doaj.art-9911a92c8b66408d97fc79279d4aa3892023-11-22T23:18:35ZengMDPI AGFoods2304-81582021-10-011011255610.3390/foods10112556Multiblock Analysis Applied to Fluorescence and Absorbance Spectra to Estimate Total Polyphenol Content in Extra Virgin Olive OilNatalia Hernández-Sánchez0Lourdes Lleó1Belén Diezma2Eva Cristina Correa3Blanca Sastre4Jean-Michel Roger5Laboratorio de Propiedades Físicas y Técnicas Avanzadas en Agroalimentación (LPF_Tagralia), Escuela Técnica Superior de Ingeniería Agronómica, Alimentaria y de Biosistemas, Universidad Politécnica de Madrid, Av. Puerta de Hierro, 2–4, 28040 Madrid, SpainLaboratorio de Propiedades Físicas y Técnicas Avanzadas en Agroalimentación (LPF_Tagralia), Escuela Técnica Superior de Ingeniería Agronómica, Alimentaria y de Biosistemas, Universidad Politécnica de Madrid, Av. Puerta de Hierro, 2–4, 28040 Madrid, SpainLaboratorio de Propiedades Físicas y Técnicas Avanzadas en Agroalimentación (LPF_Tagralia), Escuela Técnica Superior de Ingeniería Agronómica, Alimentaria y de Biosistemas, Universidad Politécnica de Madrid, Av. Puerta de Hierro, 2–4, 28040 Madrid, SpainLaboratorio de Propiedades Físicas y Técnicas Avanzadas en Agroalimentación (LPF_Tagralia), Escuela Técnica Superior de Ingeniería Agronómica, Alimentaria y de Biosistemas, Universidad Politécnica de Madrid, Av. Puerta de Hierro, 2–4, 28040 Madrid, SpainApplied Research Department, IMIDRA, Finca El Encín, Alcalá de Henares, 28805 Madrid, SpainChemhouse Research Group, ITAP, Université de Montpellier, Irstea, Montpellier SupAgro, 34060 Montpellier, FranceA 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.https://www.mdpi.com/2304-8158/10/11/2556antioxidantschemometricsspectroscopy |
| spellingShingle | 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 Foods antioxidants chemometrics spectroscopy |
| title | 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_short | 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 |
| topic | antioxidants chemometrics spectroscopy |
| url | https://www.mdpi.com/2304-8158/10/11/2556 |
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