title: Estimating mean crystallite size of magnetite using multivariate calibration and powder x-ray diffraction analysis.
abstract: Powder 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.
authors.forename: Maykon A
authors.initials: MA
authors.lastname: Lemes
authors.forename: Mariana S
authors.initials: MS
authors.lastname: Godinho
authors.forename: Denilson
authors.initials: D
authors.lastname: Rabelo
authors.forename: Felipe T
authors.initials: FT
authors.lastname: Martins
authors.forename: Alexandre
authors.initials: A
authors.lastname: Mesquita
authors.forename: Francisco N De Souza
authors.initials: FN
authors.lastname: Neto
authors.forename: Olacir A
authors.initials: OA
authors.lastname: Araujo
authors.forename: Anselmo E De
authors.initials: AE
authors.lastname: Oliveira