A strategy for selecting calibration samples for multivariate modelling

dc.creatorDantas, HA
dc.creatorGalvao, RKH
dc.creatorAraujo, MCU
dc.creatorda Silva, EC
dc.creatorSaldanha, TCB
dc.creatorJose, GE
dc.creatorPasquini, C
dc.creatorRaimundo, IM
dc.creatorRohwedder, JJR
dc.date2004
dc.date46905
dc.date2014-11-16T16:06:13Z
dc.date2015-11-26T17:25:43Z
dc.date2014-11-16T16:06:13Z
dc.date2015-11-26T17:25:43Z
dc.date.accessioned2018-03-29T00:12:56Z
dc.date.available2018-03-29T00:12:56Z
dc.identifierChemometrics And Intelligent Laboratory Systems. Elsevier Science Bv, v. 72, n. 1, n. 83, n. 91, 2004.
dc.identifier0169-7439
dc.identifierWOS:000222135500010
dc.identifier10.1016/j.chemolab.2004.02.008
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/53837
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/53837
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/53837
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1284382
dc.descriptionA sample selection strategy based on the Successive Projections Algorithm (SPA), which is a technique originally developed for variable selection, is proposed. The strategy selects a subset of samples that are minimally redundant but still representative of the data set. The selection takes into account both X and Y statistics, thus tailoring the choice of samples according to the spectral profiles of the chemical species involved in the analysis. Such procedure is of value to reduce the experimental and computational workload involved in the multivariate calibration, as well as in the transfer of calibration between different instruments. The strategy was applied to UV-VIS spectrometric simultaneous multicomponent analysis of complexes of Co2+, Cu2+, Mn2+, Ni2+ and Zn2+ with 4-(2-piridilazo)resorcinol and also to total sulphur determination in diesel by NIR spectrometry. The selection of samples was preceded by wavelength selection to avoid ill-conditioning problems in the multiple linear regression (MLR) modeling employed by SPA. In both applications, SPA reduced the number of variables and samples considerably, especially in the NIR data set, where it provided an impressive reduction in the number of wavelengths from 3071 to 10 and in the number of samples from 92 to 10. MLR models developed with the selected calibration samples displayed no significant loss of prediction ability when compared to MLR and PLS1 models built with the full set of calibration samples. This finding shows that the selected samples do convey the information needed for modeling. Moreover, in the NIR application, sample selection by SPA provided significantly better results than the classic Kennard-Stone (KS) algorithm. (C) 2004 Elsevier B.V. All rights reserved.
dc.description72
dc.description1
dc.description83
dc.description91
dc.languageen
dc.publisherElsevier Science Bv
dc.publisherAmsterdam
dc.publisherHolanda
dc.relationChemometrics And Intelligent Laboratory Systems
dc.relationChemometrics Intell. Lab. Syst.
dc.rightsfechado
dc.rightshttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.sourceWeb of Science
dc.subjectSuccessive Projections Algorithm
dc.subjectsample selection
dc.subjectUV-VIS and NIR spectrometry
dc.subjectdiesel analysis
dc.subjecttotal sulphur determination
dc.subjectmultivariate calibration
dc.subjectSuccessive Projections Algorithm
dc.subjectMulticomponent Analysis
dc.subjectWavelength Selection
dc.subjectGenetic Algorithms
dc.subjectVariable Selection
dc.subjectTotal Sulfur
dc.subjectStandardization
dc.subjectOptimization
dc.subjectGasoline
dc.subjectSpectra
dc.titleA strategy for selecting calibration samples for multivariate modelling
dc.typeArtículos de revistas


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