Orthogonal signal correction-based prediction of total antioxidant activity using partial least squares regression from chromatograms

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dc.contributor.buuauthorŞahin, Saliha
dc.contributor.buuauthorIşık, Esra
dc.contributor.buuauthorAybastıer, Önder
dc.contributor.buuauthorDemir, Cevdet
dc.contributor.departmentUludağ Üniversitesi/Fen-Edebiyat Fakültesi/Kimya Bölümü.tr_TR
dc.contributor.orcid0000-0002-0380-1992tr_TR
dc.contributor.orcid0000-0003-1508-0181tr_TR
dc.contributor.orcid0000-0002-9381-0410tr_TR
dc.contributor.orcid0000-0002-4101-8448tr_TR
dc.contributor.researcheridAAH-2892-2021tr_TR
dc.contributor.researcheridX-4621-2018tr_TR
dc.contributor.researcheridABA-2005-2020tr_TR
dc.date.accessioned2022-04-14T08:26:55Z
dc.date.available2022-04-14T08:26:55Z
dc.date.issued2012-07
dc.description.abstractThe multivariate calibration methodspartial least squares (PLS), orthogonal signal correction and partial least squares (OSC-PLS)were employed for the prediction of total antioxidant activities of four Prunella L. species. High-performance liquid chromatography (HPLC) and spectrophotometric approaches were used to determine the total antioxidant activity of the Prunella L. samples. Several preprocessing techniques such as smoothing and normalization were employed to extract the chemically relevant information from the data after alignment with correlation optimized warping. The importance of the preprocessing was investigated by calculating the root mean square error for the calibration set for the total antioxidant activity of Prunella L. samples. The models developed on the basis of the preprocessed data were able to predict the total antioxidant activity with a precision comparable to that of the reference 2,2-azino-di-(3-ethylbenzothialozine-sulfonic acid) and 2,2-diphenyl-1-picrylhydrazyl methods. The OSC-PLS model seems preferable because of its predictive and describing abilities and good interpretability of the contribution of compounds to the total antioxidant activity. The contribution of individual phenolic compounds to the total antioxidant activity was identified by HPLC.en_US
dc.identifier.citationŞahin, S. vd. (2012). "Orthogonal signal correction-based prediction of total antioxidant activity using partial least squares regression from chromatograms". Journal of Chemometrics, 26(7), 390-399.en_US
dc.identifier.endpage399tr_TR
dc.identifier.issn0886-9383
dc.identifier.issn1099-128X
dc.identifier.issue7tr_TR
dc.identifier.scopus2-s2.0-84863774506tr_TR
dc.identifier.startpage390tr_TR
dc.identifier.urihttps://doi.org/10.1002/cem.2450
dc.identifier.urihttps://analyticalsciencejournals.onlinelibrary.wiley.com/doi/10.1002/cem.2450
dc.identifier.urihttp://hdl.handle.net/11452/25778
dc.identifier.volume26tr_TR
dc.identifier.wos000306125200006tr_TR
dc.indexed.scopusScopusen_US
dc.indexed.wosSCIEen_US
dc.language.isoenen_US
dc.publisherWileyen_US
dc.relation.bap2009/38tr_TR
dc.relation.journalJournal of Chemometricsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergitr_TR
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAutomation & control systemsen_US
dc.subjectChemistryen_US
dc.subjectComputer scienceen_US
dc.subjectInstruments & instrumentationen_US
dc.subjectMathematicsen_US
dc.subjectPrunella len_US
dc.subjectPlant extracten_US
dc.subjectTotal antioxidant activityen_US
dc.subjectHplcen_US
dc.subjectOsc-pls calibrationen_US
dc.subjectPhenolic-compoundsen_US
dc.subjectAlignmenten_US
dc.subjectCapacityen_US
dc.subjectExtractsen_US
dc.subjectPlantsen_US
dc.subject.scopusMultivariate Calibration; Wavelength Selection; Mean Square Error of Predictionen_US
dc.subject.wosAutomation & control systemsen_US
dc.subject.wosChemistry, analyticalen_US
dc.subject.wosComputer science, artificial intelligenceen_US
dc.subject.wosInstruments & instrumentationen_US
dc.subject.wosMathematics, interdisciplinary applicationsen_US
dc.subject.wosStatistics & probabilityen_US
dc.titleOrthogonal signal correction-based prediction of total antioxidant activity using partial least squares regression from chromatogramsen_US
dc.typeArticle
dc.wos.quartileQ1en_US
dc.wos.quartileQ3 (Chemistry, analytical)en_US

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