Chemometric discrimination of the varietal origin of extra virgin olive oils: usefulness of 13C DEPT pulse sequence and 1H-NMR data and effectiveness of fusion with MIR data
Autor(a) principal: | |
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Data de Publicação: | 2021 |
Outros Autores: | , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10174/31984 https://doi.org/10.1021/acs.jafc.0c06594 |
Resumo: | The label authentication of monovarietal extra virgin olives is of great relevance from a socio-economical point of view. This work aims to gain insights into the prediction of the varietal origin of extra virgin olive oil (EVOO) samples obtained from single olive cultivars, French cultivars Olivière, Salonenque, and Tanche and Portuguese cultivars Blanqueta, Carrasquenha, and Galega Vulgar, collected in 2016−2017 and 2017−2018 harvest seasons. To pursue this study, spectroscopic approaches based on one-dimensional nuclear magnetic resonance (1D NMR) spectroscopy, namely, 1H and 13C NMR distortionless enhancement by polarization transfer (DEPT) 45 pulse sequence, and Fourier transform mid-infrared spectroscopy (FT-MIR) are used in combination with partial least square discriminant analysis (PLS1-DA). The results obtained by PLS1-DA models using 1H and 13C NMR DEPT 45 data are compared to those of PLS1-DA models using MIR data. The application of a control chart method allows for the optimization of the interpretation of the PLS1-DA results, and an efficient two-step strategy is proposed to improve the discrimination of the six studied cultivars. Then, NMR and MIR data are combined by either a mid- or high-level data fusion approach to further improve the discrimination. The models are also tested on samples from other cultivars to check their ability to reject varieties that were not considered in the calibration process. |
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Chemometric discrimination of the varietal origin of extra virgin olive oils: usefulness of 13C DEPT pulse sequence and 1H-NMR data and effectiveness of fusion with MIR dataNMRMIRPLS-DAcontrol chartsdata fusionolive oil cultivarThe label authentication of monovarietal extra virgin olives is of great relevance from a socio-economical point of view. This work aims to gain insights into the prediction of the varietal origin of extra virgin olive oil (EVOO) samples obtained from single olive cultivars, French cultivars Olivière, Salonenque, and Tanche and Portuguese cultivars Blanqueta, Carrasquenha, and Galega Vulgar, collected in 2016−2017 and 2017−2018 harvest seasons. To pursue this study, spectroscopic approaches based on one-dimensional nuclear magnetic resonance (1D NMR) spectroscopy, namely, 1H and 13C NMR distortionless enhancement by polarization transfer (DEPT) 45 pulse sequence, and Fourier transform mid-infrared spectroscopy (FT-MIR) are used in combination with partial least square discriminant analysis (PLS1-DA). The results obtained by PLS1-DA models using 1H and 13C NMR DEPT 45 data are compared to those of PLS1-DA models using MIR data. The application of a control chart method allows for the optimization of the interpretation of the PLS1-DA results, and an efficient two-step strategy is proposed to improve the discrimination of the six studied cultivars. Then, NMR and MIR data are combined by either a mid- or high-level data fusion approach to further improve the discrimination. The models are also tested on samples from other cultivars to check their ability to reject varieties that were not considered in the calibration process.Journal of Agricultural and Food Chemistry2022-05-03T14:27:55Z2022-05-032021-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10174/31984https://doi.org/10.1021/acs.jafc.0c06594http://hdl.handle.net/10174/31984https://doi.org/10.1021/acs.jafc.0c06594engChemometric Discrimination of the Varietal Origin of Extra Virgin Olive Oils: Usefulness of 13C Distortionless Enhancement by Polarization Transfer Pulse Sequence and 1H Nuclear Magnetic Resonance Data and Effectiveness of Fusion with Mid-Infrared Spectroscopy Data Astrid Maléchaux, Raquel Garcia, Yveline Le Dréau, Arona Pires, Nathalie Dupuy, and Maria Joao Cabrita Journal of Agricultural and Food Chemistry 2021 69 (14), 4177-4190 DOI: 10.1021/acs.jafc.0c06594Departamento de fitotecniandraquelg@uevora.ptndndndmjbc@uevora.pt210Maléchaux, AstridGarcia, RaquelLe Dréau, YvelinePires, AronaDupuy, NathalieCabrita, Maria Joãoinfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-01-03T19:31:48Zoai:dspace.uevora.pt:10174/31984Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T01:20:54.612297Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
Chemometric discrimination of the varietal origin of extra virgin olive oils: usefulness of 13C DEPT pulse sequence and 1H-NMR data and effectiveness of fusion with MIR data |
title |
Chemometric discrimination of the varietal origin of extra virgin olive oils: usefulness of 13C DEPT pulse sequence and 1H-NMR data and effectiveness of fusion with MIR data |
spellingShingle |
Chemometric discrimination of the varietal origin of extra virgin olive oils: usefulness of 13C DEPT pulse sequence and 1H-NMR data and effectiveness of fusion with MIR data Maléchaux, Astrid NMR MIR PLS-DA control charts data fusion olive oil cultivar |
title_short |
Chemometric discrimination of the varietal origin of extra virgin olive oils: usefulness of 13C DEPT pulse sequence and 1H-NMR data and effectiveness of fusion with MIR data |
title_full |
Chemometric discrimination of the varietal origin of extra virgin olive oils: usefulness of 13C DEPT pulse sequence and 1H-NMR data and effectiveness of fusion with MIR data |
title_fullStr |
Chemometric discrimination of the varietal origin of extra virgin olive oils: usefulness of 13C DEPT pulse sequence and 1H-NMR data and effectiveness of fusion with MIR data |
title_full_unstemmed |
Chemometric discrimination of the varietal origin of extra virgin olive oils: usefulness of 13C DEPT pulse sequence and 1H-NMR data and effectiveness of fusion with MIR data |
title_sort |
Chemometric discrimination of the varietal origin of extra virgin olive oils: usefulness of 13C DEPT pulse sequence and 1H-NMR data and effectiveness of fusion with MIR data |
author |
Maléchaux, Astrid |
author_facet |
Maléchaux, Astrid Garcia, Raquel Le Dréau, Yveline Pires, Arona Dupuy, Nathalie Cabrita, Maria João |
author_role |
author |
author2 |
Garcia, Raquel Le Dréau, Yveline Pires, Arona Dupuy, Nathalie Cabrita, Maria João |
author2_role |
author author author author author |
dc.contributor.author.fl_str_mv |
Maléchaux, Astrid Garcia, Raquel Le Dréau, Yveline Pires, Arona Dupuy, Nathalie Cabrita, Maria João |
dc.subject.por.fl_str_mv |
NMR MIR PLS-DA control charts data fusion olive oil cultivar |
topic |
NMR MIR PLS-DA control charts data fusion olive oil cultivar |
description |
The label authentication of monovarietal extra virgin olives is of great relevance from a socio-economical point of view. This work aims to gain insights into the prediction of the varietal origin of extra virgin olive oil (EVOO) samples obtained from single olive cultivars, French cultivars Olivière, Salonenque, and Tanche and Portuguese cultivars Blanqueta, Carrasquenha, and Galega Vulgar, collected in 2016−2017 and 2017−2018 harvest seasons. To pursue this study, spectroscopic approaches based on one-dimensional nuclear magnetic resonance (1D NMR) spectroscopy, namely, 1H and 13C NMR distortionless enhancement by polarization transfer (DEPT) 45 pulse sequence, and Fourier transform mid-infrared spectroscopy (FT-MIR) are used in combination with partial least square discriminant analysis (PLS1-DA). The results obtained by PLS1-DA models using 1H and 13C NMR DEPT 45 data are compared to those of PLS1-DA models using MIR data. The application of a control chart method allows for the optimization of the interpretation of the PLS1-DA results, and an efficient two-step strategy is proposed to improve the discrimination of the six studied cultivars. Then, NMR and MIR data are combined by either a mid- or high-level data fusion approach to further improve the discrimination. The models are also tested on samples from other cultivars to check their ability to reject varieties that were not considered in the calibration process. |
publishDate |
2021 |
dc.date.none.fl_str_mv |
2021-01-01T00:00:00Z 2022-05-03T14:27:55Z 2022-05-03 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/10174/31984 https://doi.org/10.1021/acs.jafc.0c06594 http://hdl.handle.net/10174/31984 https://doi.org/10.1021/acs.jafc.0c06594 |
url |
http://hdl.handle.net/10174/31984 https://doi.org/10.1021/acs.jafc.0c06594 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Chemometric Discrimination of the Varietal Origin of Extra Virgin Olive Oils: Usefulness of 13C Distortionless Enhancement by Polarization Transfer Pulse Sequence and 1H Nuclear Magnetic Resonance Data and Effectiveness of Fusion with Mid-Infrared Spectroscopy Data Astrid Maléchaux, Raquel Garcia, Yveline Le Dréau, Arona Pires, Nathalie Dupuy, and Maria Joao Cabrita Journal of Agricultural and Food Chemistry 2021 69 (14), 4177-4190 DOI: 10.1021/acs.jafc.0c06594 Departamento de fitotecnia nd raquelg@uevora.pt nd nd nd mjbc@uevora.pt 210 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.publisher.none.fl_str_mv |
Journal of Agricultural and Food Chemistry |
publisher.none.fl_str_mv |
Journal of Agricultural and Food Chemistry |
dc.source.none.fl_str_mv |
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
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RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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