In this work, three methods for pattern recognition, used as exploratory data analysis, are revisited. A brief review of principal component analysis, PCA, an unsupervised method, is provided. Next, the Mahalanobis distance and the confidence ellipses usually drawn around the scores samples are discussed. Fisher’s canonical variate analysis (a supervised methodology) is the second method revisited in this work. The third exploratory data analysis methodology addressed is ANOVA-PCA, which uses the analysis of variance to separate variations into main effects, interaction and noise followed by principal component analysis. Unlike the other two, ANOVA-PCA was proposed recently and is still not yet explored in all its capabilities. One advantage of this method is the possibility to calculate the variance of each of the effects involved in the experimental design. The mathematical bases of the three methods are discussed as well as examples are presented.

Abstract The real-time prediction in biorefinery industries has become essential. Models using partial least square regression (PLS) were developed to predict moisture, ash, volatile matter, fixed carbon and organic matter of coconut and coffee residues. In this study, 49 samples were collected and near infrared spectroscopy were applied to predict moisture, ash, volatile matter, fixed carbon and organic matter. For external validation 25% of the set samples were used. Moisture and volatile matter were predicted with coefficients of determination (R2cal) above 0.90, and standard errors (RSD) of the estimate of 14.4% and 2.26%, respectively. Models of ash and organic matter show R2cal > 0.77 and RSD values < 20.4%. For the external validation, the low deviations show the approximation between reference and predicted values and good prediction with R2pred > 0.70. All calibration models were acceptable for sample screening. This study demonstrates that PLS can be used to predict biomass composition of different species, with very low costs and time.

This work presents the VALIDATION SPREADSHEET, a public domain tool that can be used to evaluate the figures of merit for univariate analytical methods. A real example of BTEX determination in environmental samples is included to illustrate its use. The spreadsheet has been developed for Excel® and Open Office®, and is available on the internet at http//lqta.iqm.unicamp.br.

AIDS has the HIV as its etiological agent. Researches has been done to find new pharmacological agents to be used in therapy, because of problems of resistance and side effects. The HIV-integrase inhibitors are some of those new agents that are being studied. This updating focusses on the fundamental information about HIV and HIV-integrase and the main methods being used to develop these new drugs, with examples for each case.

The process of building mathematical models in quantitative structure-activity relationship (QSAR) studies is generally limited by the size of the dataset used to select variables from. For huge datasets, the task of selecting a given number of variables that produces the best linear model can be enormous, if not unfeasible. In this case, some methods can be used to separate good parameter combinations from the bad ones. In this paper three methodologies are analyzed: systematic search, genetic algorithm and chemometric methods. These methods have been exposed and discussed through practical examples.

Neste trabalho procurou-se correlacionar e agrupar amostras de água mineral provenientes de diferentes regiões do Estado de São Paulo a partir da análise exploratória dos valores de pH e teores de Ba, Ca, K, Mg, Na e V. Utilizando a análise de componentes principais (ACP) e a análise hierárquica de agrupamentos (AHA) foi possível avaliar a similaridade das amostras analisadas com a formação de grupos que estavam diretamente correlacionados com a procedência ou propriedades da água mineral. Em análise exploratória é utilizado termos como "scores" que fornecem a composição das componentes principais em relação aos objetos (amostras) e "loadings" fornecem essa mesma composição em relação às variáveis. Através dos gráficos de "scores" e "loadings" e dendogramas observou-se a formação de dois grupos distintos e a separação das amostras provenientes das cidades de Ibirá e Itú. O primeiro agrupamento observado é formado por amostras provenientes da região Serra da Mantiqueira (Águas da Prata, Campos do Jordão e Lindóia), enquanto que o segundo agrupamento compreende as amostras provenientes de cidades localizadas sobre o Aquífero Guarani (Águas de Santa Bárbara, Palmares Paulista, Presidente Prudente, São Carlos, São Simão e Santa Rosa do Viterbo). A separação das amostras provenientes de Ibirá ocorreu devido a predominância em sua composição mineral dos elementos V e Na, enquanto para as amostras procedentes de Itú foi observada maior contribuição dos elementos Ca, Ba e Mg. A aplicação da análise exploratória possibilitou correlacionar a composição química com a localização geográfica das amostras de água mineral, produzindo resultados úteis para o controle de qualidade e a construção de modelos de classificação ou previsão.

The correlation and grouping of mineral waters from different regions of São Paulo state was carried out using exploratory analysis of pH values and Ba, Ca, K, Mg, Na and V contents. By using principal components analysis (PCA) and hierarchical cluster analysis (HCA) was possible to evaluate the similarity of mineral water samples through group formation that was directly correlated with their sources. Employing scores, loadings and dendogram graphics was possible to observe the formation of two groups and the separation of Ibirá and Itú mineral water samples. The first group is composed by samples from Serra da Mantiqueira region (Águas da Prata, Campos do Jordão and Lindóia) and the other one is formed by samples from cities located above the Guarani Aquifer (Águas de Santa Bárbara, Palmares Paulista, Presidente Prudente, São Carlos, São Simão e Santa Rosa do Viterbo). The segregation of Ibirá samples was due to predominant presence of Na and V in their mineral composition, while for Itú samples it was observed higher contribution of Ba, Ca and Mg elements. The application of exploratory analysis enabled to correlate the chemical composition with the geographical source of the mineral water samples producing useful results for establishing of classification and prevision models.

Os teores de Ca, Cu, K, Mg, Na, P e S foram determinados simultaneamente em sucos e refrigerantes de uva utilizando espectrometria de emissão ótica com plasma de argônio induzido (ICP-OES) como técnica analítica. Os dados obtidos foram submetidos a dois métodos de análise exploratória: análise de componentes principais (PCA) e análise hierárquica de agrupamentos (HCA). Os resultados mostraram que o Na foi o principal elemento para discriminação entre as amostras, diferenciando principalmente sucos e refrigerantes. A adição de conservantes e o teor de sais minerais também foram aspectos relevantes para a discriminação dos grupos. A análise exploratória mostrou-se útil para o tratamento dos dados em questão, produzindo informações que dificilmente seriam visualizadas diretamente na matriz de dados.

The contents of Ca, Cu, K, Mg, Na, P and S were simultaneously determined in grape juices and soft drinks using ICP-OES. The experimental results were analyzed by methods of exploratory analysis: principal component analysis (PCA) and hierarchical cluster analysis (HCA). The results showed that Na was the principal element for discrimination among samples. Preservatives addition and mineral salts contents also were important to discriminate the clusters. Exploratory analysis was of great help in the data treatment giving information that would be too difficult to extract from the original data matrix.

Dois métodos de preparação de amostra para determinação de minerais em suco de uva foram comparados: extração com ácido clorídrico a frio com agitação e digestão em sistema fechado, sob pressão, empregando-se energia de microondas. As concentrações dos minerais foram obtidas empregando-se a técnica de Espectrometria de Emissão Óptica em Plasma Indutivamente Acoplado (ICP-OES). Os teores dos minerais Ca, P, Na, K, Mg, Zn, Fe, Mn e Cu não diferiram significativamente ao nível de 5% (Teste F) para as duas metodologias empregadas. A precisão e exatidão dos métodos foi avaliada usando o suco de uva. A metodologia de extração com ácido clorídrico foi empregada para a determinação dos teores de minerais em sucos processados de abacaxi, acerola, caju, goiaba, manga, maracujá e uva. Para facilitar a interpretação dos teores dos minerais encontrados, foram utilizadas as técnicas de Análise por Componentes Principais (PCA) e Análise Hierárquica por Agrupamento (HCA).

Two sample preparation methods for the determination of minerals from grape juice were investigated for the purpose of methodological evaluation: using hydrochloric acid by shaking, and digestion in closed system, under pressure, using microwave power. The concentrations of minerals were evaluated by the technique of Inductively Coupled Plasma Optical Emission Spectrometry (ICP-OES). The minerals contents of Ca, P, Na, K, Mg, Zn, Fe, Mn, and Cu did not differ significantly at the level of 5% (it Tests F) for both methodologies used. The precision and accuracy of both methodologies were evaluated using grape juice. The extraction methodology with hydrochloric acid was used for the determination of mineral amounts in processed juices from pineapple, acerola, cashew, guava, mango, passion fruit and grape. To enhance the interpretation of the amounts of minerals, from a nutritional point of view, techniques of Principal Components Analysis (PCA) and Hierarchic Cluster Analysis were used (HCA).