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Multiresponse and multiobjective latent variable optimization of modern analytical instrumentation for the quantification of chemically related families of compounds: case study—Solid‐phase microextraction (SPME) applied to the quantification of analytes with impact on wine aroma

2018Journal article Open access
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dc.contributor.authorReis, Marco S.
dc.contributor.authorPereira, Ana C.
dc.contributor.authorLeça, João M.
dc.contributor.authorRodrigues, Pedro M.
dc.contributor.authorMarques, José C.
dc.date.accessioned2021-10-13T14:47:55Z
dc.date.available2021-10-13T14:47:55Z
dc.date.issued2018
dc.description.abstractThe optimized operation of modern analytical instrumentation is a critical but complex task. It involves the simultaneous consideration of a large number of factors, both qualitative and quantitative, where multiple responses should be quantified and several goals need to be adequately pondered, such as global quantification performance, selectivity, and cost. Furthermore, the problem is highly case specific, depending on the type of instrument, target analytes, and media where they are dispersed. Therefore, an optimization procedure should be conducted frequently, which implies that it should be efficient (requiring a low number of experiments), as simple as possible (from experi mental design to data analysis) and informative (interpretable and conclusive). The success of this task is fundamental for achieving the scientific goals and to justify, in the long run, the high economic investments made and significant costs of operation. In this article, we present a systematic optimization proce dure for the prevalent class of situations where multiple responses are available regarding a family of chemical compounds (instead of a single analyte). This class of problems conducts to responses exhibiting mutual correlations, for which, furthermore, several goals need to be simultaneously considered. Our approach explores the latent variable structure of the responses created by the chemical affinities of the compounds under analysis and the orthogonality of the interpretable extracted components to conduct their simultaneous opti mization with respect to different analysis goals. The proposed methodology was applied to a real case study involving the quantification of a family of analytes with impact on wine aroma.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationReis, M. S., Pereira, A. C., Leça, J. M., Rodrigues, P. M., & Marques, J. C. (2019). Multiresponse and multiobjective latent variable optimization of modern analytical instrumentation for the quantification of chemically related families of compounds: case study—solid‐phase microextraction (SPME) applied to the quantification of analytes with impact on wine aroma. Journal of Chemometrics, 33(3), e3103. DOI: 10.1002/cem.3103pt_PT
dc.identifier.doi10.1002/cem.3103pt_PT
dc.identifier.urihttp://hdl.handle.net/10400.13/3724
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherJohn Wiley and Sonspt_PT
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/pt_PT
dc.subjectDefinitive screening designspt_PT
dc.subjectDesign of experimentspt_PT
dc.subjectHS‐SPMEpt_PT
dc.subjectLatent variable modelingpt_PT
dc.subjectOptimizing analytical instrumentationpt_PT
dc.subjectPrincipal component analysispt_PT
dc.subjectWine productionpt_PT
dc.subject.pt_PT
dc.subjectFaculdade de Ciências da Vidapt_PT
dc.subjectFaculdade de Ciências Exatas e da Engenhariapt_PT
dc.subjectEscola Superior de Tecnologias e Gestãopt_PT
dc.titleMultiresponse and multiobjective latent variable optimization of modern analytical instrumentation for the quantification of chemically related families of compounds: case study—Solid‐phase microextraction (SPME) applied to the quantification of analytes with impact on wine aromapt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.citation.issue3pt_PT
oaire.citation.startPagee3103pt_PT
oaire.citation.titleJournal of Chemometricspt_PT
oaire.citation.volume33pt_PT
person.familyNameReis
person.familyNamePereira
person.familyNameLeça
person.familyNameMarques
person.givenNameMarco
person.givenNameAna Cristina
person.givenNameJoão Micael
person.givenNameJose C
person.identifier1374847
person.identifier1083569
person.identifier.ciencia-id9817-7687-05DC
person.identifier.ciencia-id251D-B696-A3D1
person.identifier.ciencia-id6213-EB73-1A9F
person.identifier.ciencia-id1713-6DA1-A551
person.identifier.orcid0000-0002-4997-8865
person.identifier.orcid0000-0003-3097-7704
person.identifier.orcid0000-0003-1704-6745
person.identifier.orcid0000-0002-4832-4341
person.identifier.ridG-7266-2019
person.identifier.ridA-7681-2015
person.identifier.ridF-3014-2010
person.identifier.scopus-author-id9273948800
person.identifier.scopus-author-id56483357000
person.identifier.scopus-author-id55979990800
person.identifier.scopus-author-id7203033313
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
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