PARAFAC: uma ferramenta quimiométrica para tratamento de dados multidimensionais. Aplicações na determinação direta de fármacos em plasma humano por espectrofluorimetria

Since the last decade, the combined use of chemometrics and molecular spectroscopic techniques has become a new alternative for direct drug determination, without the need of physical separation. Among the new methodologies developed, the application of PARAFAC in the decomposition of spectrofluorimetric data should be highlighted. The first objective of this article is to describe the theoretical basis of PARAFAC. For this purpose, a discussion about the order of chemometric methods used in multivariate calibration and the development of multi-dimensional methods is presented first. The other objective of this article is to divulge for the Brazilian chemical community the potential of the combination PARAFAC/spectrofluorimetry for the determination of drugs in complex biological matrices. For this purpose, two applications aiming at determining, respectively, doxorrubicine and salicylate in human plasma are presented.

25 anos de quimiometria no Brasil

Chemometric activities in Brazil are described according to three phases: before the existence of microcomputers in the 1970s, through the initial stages of microcomputer use in the 1980s and during the years of extensive microcomputer applications of the ´90s and into this century. Pioneering activities in both the university and industry are emphasized. Active research areas in chemometrics are cited including experimental design, pattern recognition and classification, curve resolution for complex systems and multivariate calibration. New trends in chemometrics, especially higher order methods for treating data, are emphasized.

Aplicação de métodos de calibração multivariada para a determinação simultânea de riboflavina (VB2), tiamina (VB1), piridoxina (VB6) e nicotinamida (VPP)

In this work, the artificial neural networks (ANN) and partial least squares (PLS) regression were applied to UV spectral data for quantitative determination of thiamin hydrochloride (VB1), riboflavin phosphate (VB2), pyridoxine hydrochloride (VB6) and nicotinamide (VPP) in pharmaceutical samples. For calibration purposes, commercial samples in 0.2 mol L-1 acetate buffer (pH 4.0) were employed as standards. The concentration ranges used in the calibration step were: 0.1 - 7.5 mg L-1 for VB1, 0.1 - 3.0 mg L-1 for VB2, 0.1 - 3.0 mg L-1 for VB6 and 0.4 - 30.0 mg L-1 for VPP. From the results it is possible to verify that both methods can be successfully applied for these determinations. The similar error values were obtained by using neural network or PLS methods. The proposed methodology is simple, rapid and can be easily used in quality control laboratories.

Estado da arte de figuras de mérito em calibração multivariada

The validation of an analytical procedure must be certified through the determination of parameters known as figures of merit. For first order data, the acuracy, precision, robustness and bias is similar to the methods of univariate calibration. Linearity, sensitivity, signal to noise ratio, adjustment, selectivity and confidence intervals need different approaches, specific for multivariate data. Selectivity and signal to noise ratio are more critical and they only can be estimated by means of the calculation of the net analyte signal. In second order calibration, some differentes approaches are necessary due to data structure.

Construção de um calorímetro isotérmico diferencial de alta sensibilidade e baixo custo

The high cost of sensitivity commercial calorimeters may represent an obstacle for many calorimetric research groups. This work describes the construction and calibration of a batch differential heat conduction calorimeter with sample cells volumes of about 400 μL. The calorimeter was built using two small high sensibility square Peltier thermoelectric sensors and the total cost was estimated to be about US$ 500. The calorimeter was used to study the excess enthalpy of solution of binary mixtures of liquids, as a function of composition, for the following binary systems of solvents: water + 1,4-dioxane or + dimethylsulfoxide at 298,2 ± 0,5 K.

Estatística aplicada à química: dez dúvidas comuns

Ten common doubts of chemistry students and professionals about their statistical applications are discussed. The use of the N-1 denominator instead of N is described for the standard deviation. The statistical meaning of the denominators of the root mean square error of calibration (RMSEC) and root mean square error of validation (RMSEV) are given for researchers using multivariate calibration methods. The reason why scientists and engineers use the average instead of the median is explained. Several problematic aspects about regression and correlation are treated. The popular use of triplicate experiments in teaching and research laboratories is seen to have its origin in statistical confidence intervals. Nonparametric statistics and bootstrapping methods round out the discussion.

Calibração da Reflectometria no Domínio do Tempo (TDR) para a estimativa da concentração da solução no solo

Time Domain Reflectometry (TDR) is a reliable method for in-situ measurements of the humidity and the solution concentration at the same soil volume. Accurate interpretation of electrical conductivity (and soil humidity) measurements may require a specific calibration curve. The primary goal of this work was to establish a calibration procedure for using TDR to estimate potassium nitrate concentrations (KNO3) in soil solution. An equation relating the electrical conductivity measured by TDR and KNO3 concentration was established enabling the use of TDR technique to estimate soil water content and nitrate concentration for efficient fertigation management.

Situações de agressividade em competições de handebol

Universidade Estadual de Campinas. Faculdade de Educação Física

Metodologia para analise cinematica da corrida

Universidade Estadual de Campinas. Faculdade de Educação Física

Auto-organização no comportamento de crianças no jogo

Universidade Estadual de Campinas . Faculdade de Educação Física

Atividades Circenses : possibilidades e perspectivas para a educação fisica escolar

Universidade Estadual de Campinas . Faculdade de Educação Física

Projeto multicentrico em fisiologia do exercicio : etapa de calibração de cicloergometros

Universidade Estadual de Campinas . Faculdade de Educação Física

Comparação entre protocolos de marcadores anatomicos e tecnicos para analise cinematica na marcha e na corrida

Universidade Estadual de Campinas . Faculdade de Educação Física

Concepção e implementação de um sistema para analise cinematica de movimentos humanos

Universidade Estadual de Campinas. Faculdade de Educação Física

Explorando a intensidade de esforço em atletas de basquetebol, segundo tipos de fundamentos e posições : estudo a partir de equipe infanto-juvenil do Campeonato Paulista de 1996

Universidade Estadual de Campinas. Faculdade de Educação Física