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Chemiomics: network reconstruction and kinetics of Port Wine aging

2015Journal article Open access
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dc.contributor.authorMonforte, Ana Rita
dc.contributor.authorJacobson, Dan
dc.contributor.authorFerreira, A. C. Silva
dc.date.accessioned2016-04-21T14:58:20Z
dc.date.available2016-04-21T14:58:20Z
dc.date.issued2015
dc.description.abstractNetwork reconstruction (NR) has proven to be useful in the detection and visualization of relationships among the compounds present in a Port wine aging data set. This view of the data provides a considerable amount of information with which to understand the kinetic contexts of the molecules represented by peaks in each chromatogram. The aim of this study was to use NR together with the determination of kinetic parameters to extract more information about the mechanisms involved in Port wine aging. The volatile compounds present in samples of Port wines spanning 128 years in age were measured with the use of GC-MS. After chromatogram alignment, a peak matrix was created, and all peak vectors were compared to one another to determine their Pearson correlations over time. A correlation network was created and filtered on the basis of the resulting correlation values. Some nodes in the network were further studied in experiments on Port wines stored under different conditions of oxygen and temperature in order to determine their kinetic parameters. The resulting network can be divided into three main branches. The first branch is related to compounds that do not directly correlate to age, the second branch contains compounds affected by temperature, and the third branch contains compounds associated with oxygen. Compounds clustered in the same branch of the network have similar expression patterns over time as well as the same kinetic order, thus are likely to be dependent on the same technological parameters. Network construction and visualization provides more information with which to understand the probable kinetic contexts of the molecules represented by peaks in each chromatogram. The approach described here is a powerful tool for the study of mechanisms and kinetics in complex systems and should aid in the understanding and monitoring of wine quality.pt_PT
dc.description.versioninfo:eu-repo/semantics/acceptedVersion
dc.identifier.citationMONFORTE, Ana Rita; JACOBSON, Dan ; SILVA FERREIRA, António César - Chemiomics: Network Reconstruction and Kinetics of Port Wine Aging. Journal of Agricultural and Food Chemistry. ISSN 0021-8561. Vol. 63 (2005), 2576−2581pt_PT
dc.identifier.doi10.1021/jf5055084
dc.identifier.eid84924599184
dc.identifier.eissn1520-5118
dc.identifier.issn0021-8561
dc.identifier.pmid25671597
dc.identifier.urihttp://hdl.handle.net/10400.14/19908
dc.identifier.wos000351186800026
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherAmerican Chemical Society
dc.relationWinetech IWBT BI 13/01
dc.subjectNetwork reconstructionpt_PT
dc.subjectKinetic parameterspt_PT
dc.subjectAgingpt_PT
dc.subjectOxygen and temperature
dc.titleChemiomics: network reconstruction and kinetics of Port Wine agingpt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/3599-PPCDT/PTDC%2FAGR-ALI%2F121062%2F2010/PT
oaire.citation.endPage2581
oaire.citation.issue9
oaire.citation.startPage2576
oaire.citation.titleJournal of Agricultural and Food Chemistry
oaire.citation.volume63
oaire.fundingStream3599-PPCDT
person.familyNameMonforte
person.familyNameJacobson
person.familyNameSilva Ferreira
person.givenNameAna Rita
person.givenNameDaniel
person.givenNameAntonio Cesar
person.identifier.ciencia-id471B-600E-ABC5
person.identifier.ciencia-id931A-48DA-23A8
person.identifier.orcid0000-0003-2627-2656
person.identifier.orcid0000-0002-9822-8251
person.identifier.orcid0000-0002-1188-1021
person.identifier.scopus-author-id55622494400
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublication20143552-b796-4417-b119-eb2ffc40b264
relation.isAuthorOfPublication1d3ee491-cd56-4cd8-864f-5a00bd11ac09
relation.isAuthorOfPublication826c11dd-d070-4b67-ac58-c96675e3f3b8
relation.isAuthorOfPublication.latestForDiscovery826c11dd-d070-4b67-ac58-c96675e3f3b8
relation.isProjectOfPublication5a475cbf-35fe-47ba-b3b9-00b15758e0d0
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