quimiometria i: calibração multivariada, um tutorial chemometrics i: multivariate calibration, a tutorial

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ID: 211370
1999
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Abstract
The aim of this work is to present a tutorial on Multivariate Calibration, a tool which is nowadays necessary in basically most laboratories but very often misused. The basic concepts of preprocessing, principal component analysis (PCA), principal component regression (PCR) and partial least squares (PLS) are given. The two basic steps on any calibration procedure: model building and validation are fully discussed. The concepts of cross validation (to determine the number of factors to be used in the model), leverage and studentized residuals (to detect outliers) for the validation step are given. The whole calibration procedure is illustrated using spectra recorded for ternary mixtures of 2,4,6 trinitrophenolate, 2,4 dinitrophenolate and 2,5 dinitrophenolate followed by the concentration prediction of these three chemical species during a diffusion experiment through a hydrophobic liquid membrane. MATLAB software is used for numerical calculations. Most of the commands for the analysis are provided in order to allow a non-specialist to follow step by step the analysis.
Reference Key
ferreira1999qumicaquimiometria Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Márcia M. C. Ferreira;Alexandre M. Antunes;Marisa S. Melgo;Pedro L. O. Volpe
Journal greece and rome
Year 1999
DOI
10.1590/S0100-40421999000500016
URL
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421999000500016
Keywords
chemometrics pcr pls

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