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      Multivariate regression models for the simultaneous quantitative analysis of calcium and magnesium carbonates and magnesium oxide through drifts data

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          Abstract

          In the present work multivariate regression models were developed for the quantitative analysis of ternary systems using Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) to determine the concentration in weight of calcium carbonate, magnesium carbonate and magnesium oxide. Nineteen spectra of standard samples previously defined in ternary diagram by mixture design were prepared and mid-infrared diffuse reflectance spectra were recorded. The partial least squares (PLS) regression method was applied to the model. The spectra set was preprocessed by either mean-centered and variance-scaled (model 2) or mean-centered only (model 1). The results based on the prediction performance of the external validation set expressed by RMSEP (root mean square error of prediction) demonstrated that it is possible to develop good models to simultaneously determine calcium carbonate, magnesium carbonate and magnesium oxide content in powdered samples that can be used in the study of the thermal decomposition of dolomite rocks.

          Translated abstract

          Neste trabalho são apresentados modelos de regressão multivariada, empregando espectros por reflexão difusa no infravermelho com transformada de Fourier (DRIFTS), para análise quantitativa do sistema ternário formado pelos carbonatos de cálcio e magnésio e pelo óxido de magnésio. Através de um diagrama ternário, foram definidas as misturas para aquisição dos espectros por reflexão no infravermelho médio. Empregando-se a regressão por mínimos quadrados parciais (PLS), foram construídos modelos com os dados espectrais centrados na média e/ou escalados pela variância, utilizando o conjunto de espectros de calibração. Para selecionar os melhores modelos, foram comparados os valores de RMSEP (root mean square error of prediction). Os resultados comprovam que bons modelos de calibração multivariada para a determinação de carbonatos de cálcio e magnésio e de óxido de cálcio podem ser obtidos a partir dos espectros por reflexão no infravermelho. Estas determinações são particularmente úteis no estudo da decomposição térmica de rochas dolomíticas.

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            Chemometrics in analytical spectroscopy

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              Tetrahedral intermediate formation in the acylation step of acetylcholinesterases. A combined quantum chemical and molecular mechanical model

               V.V. Vasilyev (1994)
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                Author and article information

                Contributors
                Role: ND
                Role: ND
                Role: ND
                Role: ND
                Role: ND
                Journal
                jbchs
                Journal of the Brazilian Chemical Society
                J. Braz. Chem. Soc.
                Sociedade Brasileira de Química (São Paulo )
                1678-4790
                June 2006
                : 17
                : 3
                : 594-598
                Affiliations
                [1 ] Universidade de Santa Cruz do Sul Brazil
                [2 ] Universidade Federal do Rio Grande do Sul Brazil
                [3 ] Universidade Estadual de Campinas Brazil
                S0103-50532006000300025
                10.1590/S0103-50532006000300025

                http://creativecommons.org/licenses/by/4.0/

                Product
                Product Information: SciELO Brazil
                Categories
                CHEMISTRY, MULTIDISCIPLINARY

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