Publication
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.author | Passos, Cláudia P. | |
| dc.contributor.author | Cardoso, Susana M. | |
| dc.contributor.author | Barros, António S. | |
| dc.contributor.author | Silva, Carlos M. | |
| dc.contributor.author | Coimbra, Manuel A. | |
| dc.date.accessioned | 2018-06-18T10:17:59Z | |
| dc.date.available | 2018-06-18T10:17:59Z | |
| dc.date.issued | 2010 | |
| dc.description.abstract | 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. | pt_PT |
| dc.description.sponsorship | The authors gratefully acknowledge Pedro Vasco (Universidade de Aveiro) and Eng. A. Dias Cardoso, Eng. José Carvalheira, and all staff from Estac¸ ão Vitivinícola da Bairrada, Portugal, for the technical support and raw material provided. Thanks are also due to Adega Cooperativa de Pinhel for providing the seed from red grapes. This work was supported by the Research Unit 62/94 QOPNA and project POCTI/EQU/47533/2002. Cláudia Passos was supported by a PhD grant by FCT, SFRH/BD/19072/2004. | pt_PT |
| dc.description.version | info:eu-repo/semantics/publishedVersion | pt_PT |
| dc.identifier.citation | Passos, Cláudia P.; Cardoso, Susana M.; Barros, António S.; Silva, Carlos M.; Coimbra, Manuel A. (2010). Application of Fourier transform infrared spectroscopy and orthogonal projections to latent structures/partial least squares regression for estimation of procyanidins average degree of polymerisation. Analytica Chimica Acta. ISSN 0003-2670. p. 143-149 | pt_PT |
| dc.identifier.doi | 10.1016/j.aca.2009.12.028 | pt_PT |
| dc.identifier.issn | 0003-2670 | |
| dc.identifier.uri | http://hdl.handle.net/10198/17708 | |
| dc.language.iso | eng | pt_PT |
| dc.peerreviewed | yes | pt_PT |
| dc.relation | Supercritical Fluid Extraction of Grape Seed Oil: Enhancement of Recovery Using Enzymatic Pre-Treatment of Seed. | |
| dc.relation | EXTRACÇÃO SUPERCRÍTICA DO ÓLEO DE GRAÍNHA DE UVA: AUMENTO DA RECUPERAÇÃO POR MEIO DE PRÉ-TRATAMENTO ENZIMÁTICO DA GRAÍNHA | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | pt_PT |
| dc.subject | Fourier transform infrared spectroscopy | pt_PT |
| dc.subject | Orthogonal projections to latent structures | pt_PT |
| dc.subject | Partial least squares regression-1 | pt_PT |
| dc.subject | Grape seed | pt_PT |
| dc.subject | Flavan-3-ols | pt_PT |
| dc.subject | Graded procyanidin fractionation | pt_PT |
| dc.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 | pt_PT |
| dc.type | journal article | |
| dspace.entity.type | Publication | |
| oaire.awardTitle | Supercritical Fluid Extraction of Grape Seed Oil: Enhancement of Recovery Using Enzymatic Pre-Treatment of Seed. | |
| oaire.awardTitle | EXTRACÇÃO SUPERCRÍTICA DO ÓLEO DE GRAÍNHA DE UVA: AUMENTO DA RECUPERAÇÃO POR MEIO DE PRÉ-TRATAMENTO ENZIMÁTICO DA GRAÍNHA | |
| oaire.awardURI | info:eu-repo/grantAgreement/FCT/POCI/POCTI%2FEQU%2F47533%2F2002/PT | |
| oaire.awardURI | info:eu-repo/grantAgreement/FCT//SFRH%2FBD%2F19072%2F2004/PT | |
| oaire.citation.endPage | 149 | pt_PT |
| oaire.citation.issue | 2 | pt_PT |
| oaire.citation.startPage | 143 | pt_PT |
| oaire.citation.title | Analytica Chimica Acta | pt_PT |
| oaire.citation.volume | 661 | pt_PT |
| oaire.fundingStream | POCI | |
| project.funder.identifier | http://doi.org/10.13039/501100001871 | |
| project.funder.identifier | http://doi.org/10.13039/501100001871 | |
| project.funder.name | Fundação para a Ciência e a Tecnologia | |
| project.funder.name | Fundação para a Ciência e a Tecnologia | |
| rcaap.rights | openAccess | pt_PT |
| rcaap.type | article | pt_PT |
| relation.isProjectOfPublication | 44777f8f-1021-45b9-a92c-f2b0afe4ad66 | |
| relation.isProjectOfPublication | 93923be0-7020-49de-b261-1656cc0b6ea7 | |
| relation.isProjectOfPublication.latestForDiscovery | 44777f8f-1021-45b9-a92c-f2b0afe4ad66 |