New PLS analysis approach to wine volatile compounds characterization by near infrared spectroscopy (NIR)

Detalhes bibliográficos
Autor(a) principal: Genisheva, Zlatina
Data de Publicação: 2018
Outros Autores: Quintelas, Cristina, Mesquita, Daniela P., Ferreira, Eugénio C., Oliveira, José Maria, Amaral, A. Luís
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: https://hdl.handle.net/1822/52724
Resumo: This work aims to explore the potential of near infrared (NIR) spectroscopy to quantify volatile compounds in Vinho Verde wines, commonly determined by gas chromatography. For this purpose, 105 Vinho Verde wine samples were analyzed using Fourier transform near infrared (FT-NIR) transmission spectroscopy in the range of 5435cm1 to 6357cm1. Boxplot and principal components analysis (PCA) were performed for clusters identification and outliers removal. A partial least square (PLS) regression was then applied to develop the calibration models, by a new iterative approach. The predictive ability of the models was confirmed by an external validation procedure with an independent sample set. The obtained results could be considered as quite good with coefficients of determination (R2) varying from 0.94 to 0.97. The current methodology, using NIR spectroscopy and chemometrics, can be seen as a promising rapid tool to determine volatile compounds in Vinho Verde wines.
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spelling New PLS analysis approach to wine volatile compounds characterization by near infrared spectroscopy (NIR)NIR spectroscopyPCAPLSVolatile compoundsWineScience & TechnologyThis work aims to explore the potential of near infrared (NIR) spectroscopy to quantify volatile compounds in Vinho Verde wines, commonly determined by gas chromatography. For this purpose, 105 Vinho Verde wine samples were analyzed using Fourier transform near infrared (FT-NIR) transmission spectroscopy in the range of 5435cm1 to 6357cm1. Boxplot and principal components analysis (PCA) were performed for clusters identification and outliers removal. A partial least square (PLS) regression was then applied to develop the calibration models, by a new iterative approach. The predictive ability of the models was confirmed by an external validation procedure with an independent sample set. The obtained results could be considered as quite good with coefficients of determination (R2) varying from 0.94 to 0.97. The current methodology, using NIR spectroscopy and chemometrics, can be seen as a promising rapid tool to determine volatile compounds in Vinho Verde wines.The authors thank the Portuguese Foundation for Science and Technology (FCT) under the scope of the strategic funding of UID/BIO/ 04469/2013 unit, COMPETE 2020 (POCI-01-0145-FEDER-006684) and BioTecNorte operation (NORTE-01-0145-FEDER-000004) funded by the European Regional Development Fund under the scope of Norte2020–ProgramaOperacionalRegionaldoNorte.Theauthorsalso acknowledge the financial support to Zlatina Genisheva and Cristina Quintelas through the postdoctoral Grants (SFRH/BPD/108868/2015 and SFRH/BPD/101338/2014) provided by FCT – Portugal.info:eu-repo/semantics/publishedVersionElsevierUniversidade do MinhoGenisheva, ZlatinaQuintelas, CristinaMesquita, Daniela P.Ferreira, Eugénio C.Oliveira, José MariaAmaral, A. Luís2018-04-252018-04-25T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/1822/52724engGenisheva, Zlatina; Quintelas, Cristina; Mesquita, Daniela P.; Ferreira, Eugénio C.; Oliveira, José Maria; Amaral, A. Luís, New PLS analysis approach to wine volatile compounds characterization by near infrared spectroscopy (NIR). Food Chemistry, 246, 172-178, 20180308-81460308-814610.1016/j.foodchem.2017.11.01529291836http://www.elsevier.com/locate/issn/03088146info: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:RCAAP2024-07-27T01:21:48Zoai:repositorium.sdum.uminho.pt:1822/52724Portal AgregadorONGhttps://www.rcaap.pt/oai/openairemluisa.alvim@gmail.comopendoar:71602024-07-27T01:21:48Repositório 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 New PLS analysis approach to wine volatile compounds characterization by near infrared spectroscopy (NIR)
title New PLS analysis approach to wine volatile compounds characterization by near infrared spectroscopy (NIR)
spellingShingle New PLS analysis approach to wine volatile compounds characterization by near infrared spectroscopy (NIR)
Genisheva, Zlatina
NIR spectroscopy
PCA
PLS
Volatile compounds
Wine
Science & Technology
title_short New PLS analysis approach to wine volatile compounds characterization by near infrared spectroscopy (NIR)
title_full New PLS analysis approach to wine volatile compounds characterization by near infrared spectroscopy (NIR)
title_fullStr New PLS analysis approach to wine volatile compounds characterization by near infrared spectroscopy (NIR)
title_full_unstemmed New PLS analysis approach to wine volatile compounds characterization by near infrared spectroscopy (NIR)
title_sort New PLS analysis approach to wine volatile compounds characterization by near infrared spectroscopy (NIR)
author Genisheva, Zlatina
author_facet Genisheva, Zlatina
Quintelas, Cristina
Mesquita, Daniela P.
Ferreira, Eugénio C.
Oliveira, José Maria
Amaral, A. Luís
author_role author
author2 Quintelas, Cristina
Mesquita, Daniela P.
Ferreira, Eugénio C.
Oliveira, José Maria
Amaral, A. Luís
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv Universidade do Minho
dc.contributor.author.fl_str_mv Genisheva, Zlatina
Quintelas, Cristina
Mesquita, Daniela P.
Ferreira, Eugénio C.
Oliveira, José Maria
Amaral, A. Luís
dc.subject.por.fl_str_mv NIR spectroscopy
PCA
PLS
Volatile compounds
Wine
Science & Technology
topic NIR spectroscopy
PCA
PLS
Volatile compounds
Wine
Science & Technology
description This work aims to explore the potential of near infrared (NIR) spectroscopy to quantify volatile compounds in Vinho Verde wines, commonly determined by gas chromatography. For this purpose, 105 Vinho Verde wine samples were analyzed using Fourier transform near infrared (FT-NIR) transmission spectroscopy in the range of 5435cm1 to 6357cm1. Boxplot and principal components analysis (PCA) were performed for clusters identification and outliers removal. A partial least square (PLS) regression was then applied to develop the calibration models, by a new iterative approach. The predictive ability of the models was confirmed by an external validation procedure with an independent sample set. The obtained results could be considered as quite good with coefficients of determination (R2) varying from 0.94 to 0.97. The current methodology, using NIR spectroscopy and chemometrics, can be seen as a promising rapid tool to determine volatile compounds in Vinho Verde wines.
publishDate 2018
dc.date.none.fl_str_mv 2018-04-25
2018-04-25T00:00:00Z
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 https://hdl.handle.net/1822/52724
url https://hdl.handle.net/1822/52724
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Genisheva, Zlatina; Quintelas, Cristina; Mesquita, Daniela P.; Ferreira, Eugénio C.; Oliveira, José Maria; Amaral, A. Luís, New PLS analysis approach to wine volatile compounds characterization by near infrared spectroscopy (NIR). Food Chemistry, 246, 172-178, 2018
0308-8146
0308-8146
10.1016/j.foodchem.2017.11.015
29291836
http://www.elsevier.com/locate/issn/03088146
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
repository.mail.fl_str_mv mluisa.alvim@gmail.com
_version_ 1817544241774067712

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