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Application of Fourier transform infrared spectroscopy and orthogonal projections to latent structures/partial least squares regression for estimation of procyanidins average degree of polymerisation
| Resumo: | Fourier transform infrared (FTIR) spectroscopy has being emphasised as a widespread technique in the quick assess of food components. In this work, procyanidins were extracted with methanol and acetone/water from the seeds of white and red grape varieties. A fractionation by graded methanol/chloroform precipitations allowed to obtain 26 samples that were characterised using thiolysis as pre-treatment followed by HPLC-UV and MS detection. The average degree of polymerisation (DPn) of the procyanidins in the samples ranged from 2 to 11 flavan-3-ol residues. FTIR spectroscopy within the wavenumbers region of 1800-700 cm(-1) allowed to build a partial least squares (PLS1) regression model with 8 latent variables (LVs) for the estimation of the DPn, giving a RMSECV of 11.7%, with a R(2) of 0.91 and a RMSEP of 2.58. The application of orthogonal projection to latent structures (O-PLS1) clarifies the interpretation of the regression model vectors. Moreover, the O-PLS procedure has removed 88% of non-correlated variations with the DPn, allowing to relate the increase of the absorbance peaks at 1203 and 1099 cm(-1) with the increase of the DPn due to the higher proportion of substitutions in the aromatic ring of the polymerised procyanidin molecules. |
|---|---|
| Autores principais: | Passos, Cláudia P. |
| Outros Autores: | Cardoso, Susana M.; Barros, António S.; Silva, Carlos M.; Coimbra, Manuel A. |
| Assunto: | Fourier transform infrared spectroscopy Orthogonal projections to latent structures Partial least squares regression-1 Grape seed Flavan-3-ols Graded procyanidin fractionation |
| Ano: | 2010 |
| País: | Portugal |
| Tipo de documento: | artigo |
| Tipo de acesso: | acesso aberto |
| Instituição associada: | Instituto Politécnico de Bragança |
| Idioma: | inglês |
| Origem: | Biblioteca Digital do IPB |
| _version_ | 1867172705231437824 |
|---|---|
| author | Passos, Cláudia P. |
| author2 | Cardoso, Susana M. Barros, António S. Silva, Carlos M. Coimbra, Manuel A. |
| author2_role | author author author author |
| author_facet | Passos, Cláudia P. Cardoso, Susana M. Barros, António S. Silva, Carlos M. Coimbra, Manuel A. |
| author_role | author |
| contributor_name_str_mv | Biblioteca Digital do IPB |
| country_str | PT |
| creators_json_txt | [{\"Person.name\":\"Passos, Cláudia P.\"},{\"Person.name\":\"Cardoso, Susana M.\"},{\"Person.name\":\"Barros, António S.\"},{\"Person.name\":\"Silva, Carlos M.\"},{\"Person.name\":\"Coimbra, Manuel A.\"}] |
| datacite.contributors.contributor.contributorName.fl_str_mv | Biblioteca Digital do IPB |
| datacite.creators.creator.creatorName.fl_str_mv | Passos, Cláudia P. Cardoso, Susana M. Barros, António S. Silva, Carlos M. Coimbra, Manuel A. |
| datacite.date.Accepted.fl_str_mv | 2010-01-01T00:00:00Z |
| datacite.date.available.fl_str_mv | 2018-06-18T10:17:59Z |
| datacite.date.embargoed.fl_str_mv | 2018-06-18T10:17:59Z |
| datacite.rights.fl_str_mv | http://purl.org/coar/access_right/c_abf2 |
| datacite.subjects.subject.fl_str_mv | Fourier transform infrared spectroscopy Orthogonal projections to latent structures Partial least squares regression-1 Grape seed Flavan-3-ols Graded procyanidin fractionation |
| datacite.titles.title.fl_str_mv | Application of Fourier transform infrared spectroscopy and orthogonal projections to latent structures/partial least squares regression for estimation of procyanidins average degree of polymerisation |
| dc.contributor.none.fl_str_mv | Biblioteca Digital do IPB |
| dc.creator.none.fl_str_mv | Passos, Cláudia P. Cardoso, Susana M. Barros, António S. Silva, Carlos M. Coimbra, Manuel A. |
| dc.date.Accepted.fl_str_mv | 2010-01-01T00:00:00Z |
| dc.date.available.fl_str_mv | 2018-06-18T10:17:59Z |
| dc.date.embargoed.fl_str_mv | 2018-06-18T10:17:59Z |
| dc.format.none.fl_str_mv | application/pdf |
| dc.identifier.none.fl_str_mv | http://hdl.handle.net/10198/17708 |
| dc.language.none.fl_str_mv | eng |
| dc.rights.cclincense.fl_str_mv | http://creativecommons.org/licenses/by/4.0/ |
| dc.rights.none.fl_str_mv | http://purl.org/coar/access_right/c_abf2 |
| dc.subject.none.fl_str_mv | Fourier transform infrared spectroscopy Orthogonal projections to latent structures Partial least squares regression-1 Grape seed Flavan-3-ols Graded procyanidin fractionation |
| dc.title.fl_str_mv | Application of Fourier transform infrared spectroscopy and orthogonal projections to latent structures/partial least squares regression for estimation of procyanidins average degree of polymerisation |
| dc.type.none.fl_str_mv | http://purl.org/coar/resource_type/c_6501 |
| description | Fourier transform infrared (FTIR) spectroscopy has being emphasised as a widespread technique in the quick assess of food components. In this work, procyanidins were extracted with methanol and acetone/water from the seeds of white and red grape varieties. A fractionation by graded methanol/chloroform precipitations allowed to obtain 26 samples that were characterised using thiolysis as pre-treatment followed by HPLC-UV and MS detection. The average degree of polymerisation (DPn) of the procyanidins in the samples ranged from 2 to 11 flavan-3-ol residues. FTIR spectroscopy within the wavenumbers region of 1800-700 cm(-1) allowed to build a partial least squares (PLS1) regression model with 8 latent variables (LVs) for the estimation of the DPn, giving a RMSECV of 11.7%, with a R(2) of 0.91 and a RMSEP of 2.58. The application of orthogonal projection to latent structures (O-PLS1) clarifies the interpretation of the regression model vectors. Moreover, the O-PLS procedure has removed 88% of non-correlated variations with the DPn, allowing to relate the increase of the absorbance peaks at 1203 and 1099 cm(-1) with the increase of the DPn due to the higher proportion of substitutions in the aromatic ring of the polymerised procyanidin molecules. |
| dirty | 0 |
| eu_rights_str_mv | openAccess |
| format | article |
| fulltext.url.fl_str_mv | https://bibliotecadigital.ipb.pt/bitstreams/f99a7108-45e0-49e0-a591-b2e2cc458b64/download |
| funding.funder.alternateName_str_mv | FCT FCT |
| funding.funder.identifier_str_mv | http://doi.org/10.13039/501100001871 http://doi.org/10.13039/501100001871 |
| funding.funder.name_str_mv | Fundação para a Ciência e a Tecnologia Fundação para a Ciência e a Tecnologia |
| funding.name_str_mv | POCI |
| id | ipb_c1a8e6fcffb52c9aa12167f2aaebbac2 |
| identifier.url.fl_str_mv | http://hdl.handle.net/10198/17708 |
| instacron_str | ipb |
| institution | Instituto Politécnico de Bragança |
| instname_str | Instituto Politécnico de Bragança |
| language | eng |
| network_acronym_str | ipb |
| network_name_str | Biblioteca Digital do IPB |
| oai_identifier_str | oai:bibliotecadigital.ipb.pt:10198/17708 |
| organization_str_mv | urn:organizationAcronym:ipb |
| person_str_mv | Passos, Cláudia P. Cardoso, Susana M. Barros, António S. Silva, Carlos M. Coimbra, Manuel A. |
| publishDate | 2010 |
| reponame_str | Biblioteca Digital do IPB |
| repository_id_str | urn:repositoryAcronym:ipb |
| service_str_mv | urn:repositoryAcronym:ipb |
| spelling | engpt_PTFourier transform infrared (FTIR) spectroscopy has being emphasised as a widespread technique in the quick assess of food components. In this work, procyanidins were extracted with methanol and acetone/water from the seeds of white and red grape varieties. A fractionation by graded methanol/chloroform precipitations allowed to obtain 26 samples that were characterised using thiolysis as pre-treatment followed by HPLC-UV and MS detection. The average degree of polymerisation (DPn) of the procyanidins in the samples ranged from 2 to 11 flavan-3-ol residues. FTIR spectroscopy within the wavenumbers region of 1800-700 cm(-1) allowed to build a partial least squares (PLS1) regression model with 8 latent variables (LVs) for the estimation of the DPn, giving a RMSECV of 11.7%, with a R(2) of 0.91 and a RMSEP of 2.58. The application of orthogonal projection to latent structures (O-PLS1) clarifies the interpretation of the regression model vectors. Moreover, the O-PLS procedure has removed 88% of non-correlated variations with the DPn, allowing to relate the increase of the absorbance peaks at 1203 and 1099 cm(-1) with the increase of the DPn due to the higher proportion of substitutions in the aromatic ring of the polymerised procyanidin molecules.application/pdfpt_PTApplication of Fourier transform infrared spectroscopy and orthogonal projections to latent structures/partial least squares regression for estimation of procyanidins average degree of polymerisationPassos, Cláudia P.Cardoso, Susana M.Barros, António S.Silva, Carlos M.Coimbra, Manuel A.HostingInstitutionOrganizationalBiblioteca Digital do IPBe-mailmailto:dspace@ipb.ptdspace@ipb.ptISSNIsPartOf0003-2670DOIIsPartOf10.1016/j.aca.2009.12.0282018-06-18T10:17:59Z20102010-01-01T00:00:00ZHandlehttp://hdl.handle.net/10198/17708http://purl.org/coar/access_right/c_abf2open accessFourier transform infrared spectroscopyOrthogonal projections to latent structuresPartial least squares regression-1Grape seedFlavan-3-olsGraded procyanidin fractionation671240 bytesFundação para a Ciência e a TecnologiaSupercritical Fluid Extraction of Grape Seed Oil: Enhancement of Recovery Using Enzymatic Pre-Treatment of Seed.POCICrossref Funder IDhttp://doi.org/10.13039/501100001871Fundação para a Ciência e a TecnologiaEXTRACÇÃO SUPERCRÍTICA DO ÓLEO DE GRAÍNHA DE UVA: AUMENTO DA RECUPERAÇÃO POR MEIO DE PRÉ-TRATAMENTO ENZIMÁTICO DA GRAÍNHACrossref Funder IDhttp://doi.org/10.13039/501100001871literaturehttp://purl.org/coar/resource_type/c_6501journal article2010http://creativecommons.org/licenses/by/4.0/http://purl.org/coar/access_right/c_abf2application/pdffulltexthttps://bibliotecadigital.ipb.pt/bitstreams/f99a7108-45e0-49e0-a591-b2e2cc458b64/downloadAnalytica Chimica Acta6612143149 |
| spellingShingle | Application of Fourier transform infrared spectroscopy and orthogonal projections to latent structures/partial least squares regression for estimation of procyanidins average degree of polymerisation Passos, Cláudia P. Fourier transform infrared spectroscopy Orthogonal projections to latent structures Partial least squares regression-1 Grape seed Flavan-3-ols Graded procyanidin fractionation |
| status | SINGLETON |
| subject.fl_str_mv | Fourier transform infrared spectroscopy Orthogonal projections to latent structures Partial least squares regression-1 Grape seed Flavan-3-ols Graded procyanidin fractionation |
| title | Application of Fourier transform infrared spectroscopy and orthogonal projections to latent structures/partial least squares regression for estimation of procyanidins average degree of polymerisation |
| title_full | Application of Fourier transform infrared spectroscopy and orthogonal projections to latent structures/partial least squares regression for estimation of procyanidins average degree of polymerisation |
| title_fullStr | Application of Fourier transform infrared spectroscopy and orthogonal projections to latent structures/partial least squares regression for estimation of procyanidins average degree of polymerisation |
| title_full_unstemmed | Application of Fourier transform infrared spectroscopy and orthogonal projections to latent structures/partial least squares regression for estimation of procyanidins average degree of polymerisation |
| title_short | Application of Fourier transform infrared spectroscopy and orthogonal projections to latent structures/partial least squares regression for estimation of procyanidins average degree of polymerisation |
| title_sort | Application of Fourier transform infrared spectroscopy and orthogonal projections to latent structures/partial least squares regression for estimation of procyanidins average degree of polymerisation |
| topic | Fourier transform infrared spectroscopy Orthogonal projections to latent structures Partial least squares regression-1 Grape seed Flavan-3-ols Graded procyanidin fractionation |
| topic_facet | Fourier transform infrared spectroscopy Orthogonal projections to latent structures Partial least squares regression-1 Grape seed Flavan-3-ols Graded procyanidin fractionation |
| url | http://hdl.handle.net/10198/17708 |
| visible | 1 |