Estimating mean crystallite size of magnetite using multivariate calibration and powder x-ray diffraction analysis

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dc.creatorLemes, Maykon Alves
dc.creatorGodinho, Mariana da Silva
dc.creatorRabelo, Denilson
dc.creatorMartins, Felipe Terra
dc.creatorMesquita, Alexandre
dc.creatorSouza Neto, Francisco Nnues de
dc.creatorAraújo, Olacir Alves
dc.date.accessioned2018-05-22T12:26:12Z
dc.date.available2018-05-22T12:26:12Z
dc.date.issued2014-12
dc.description.abstractPowder X-ray diffraction patterns for 29 samples of magnetite, acquired using a conventional diffractometer, were used to build PLS calibration-based methods and variable selection to estimate mean crystallite size of magnetite directly from powder X-ray diffraction patterns. The best IPLS model corresponds to the Bragg reflections at 35.4° (h k l = 3 1 1), 43.0° (h k l = 4 0 0), 53.6° (h k l = 4 2 2), and 57.0° (h k l = 5 1 1) in 2θ. The best model was a GA-PLS which produced a model with RMSEP of 0.9 nm, and a correlation coefficient of 0.9976 between mean crystallite sizes calculated using Williamson-Hall approach and the ones predicted by GA-PLS method. These results indicate that magnetite mean crystallite sizes can be predicted directly from Powder X-Ray Diffraction and multivariate calibration using PLS variable selection approach.pt_BR
dc.description.abstractPra{kovni posnetki 29 vzorcev magnetita, pridobljeni na konvencionalnem difraktometru, so bili uporabljeni za razvoj PLS kalibracijske metode in izbiro spremenljivk za oceno povpre~ne velikosti kristalitov magnetita direktno iz pra{kovnih posnetkov. Najbolj{i IPLS model ustreza Braggovim uklonskim kotom 35.4° (h k l = 3 1 1), 43.0° (h k l = 4 0 0), 53.6° (h k l = 4 2 2) in 57.0° (h k l = 5 1 1). Najbolj{i model je GA-PLS, s katerim smo dobili model z RMSEP 0,9 nm in korelacijskim koeficientom 0.9976 med povpre~no velikostjo kristalitov izra~unano z Williamson-Hallovim pristopom in tisto napovedano z GA-PLS metodo. Dobljeni rezultati ka`ejo, da lahko napovemo povpre~no velikost kristalitov magnetita neposredno iz pra{kovnega posnetka in multivariantne kalibracije z uporabo prostopa PLS izbire spremenljivk.pt_BR
dc.identifier.citationLEMES, Maykon A. et al. Estimating mean crystallite size of magnetite using multivariate calibration and powder x-ray diffraction analysis. Acta Chimica Slovenica, Ljubljana, v. 61, n. 4, p. 778-785, Dec. 2014.pt_BR
dc.identifier.issn1580-3155
dc.identifier.urihttp://repositorio.bc.ufg.br/handle/ri/15049
dc.language.isoengpt_BR
dc.publisher.countryBrasilpt_BR
dc.publisher.departmentInstituto de Química - IQ (RG)pt_BR
dc.rightsAcesso Abertopt_BR
dc.subjectCrystallite sizept_BR
dc.subjectGA-PLSpt_BR
dc.subjectPowder X-raypt_BR
dc.subjectMagnetitept_BR
dc.titleEstimating mean crystallite size of magnetite using multivariate calibration and powder x-ray diffraction analysispt_BR
dc.typeArtigopt_BR

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