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Um software para analise multivariada foi desenvolvido com o objetivo de oferecer uma ferramenta computacional livre com interface grafica amigavel para pesquisadores, professores e estudantes com interesse em quimiometria. O Chemoface possui modulos capazes de resolver problemas relacionados com planejamento experimental, reconhecimento de padroes, classificacao e calibracao multivariada. E possivel obter uma variedade de graficos e tabelas para explorar os resultados. Neste trabalho, as principais funcionalidades do Chemoface sao exploradas usando estudos de caso reportados na literatura, tais como otimizacao de adsorcao de corante indigo em quitosana usando planejamento fatorial completo, analise exploratoria de amostras de propolis caracterizadas por ESI-MS (espectrometria de massas com ionizacao electrospray) usando PCA (analise de componentes principais) e HCA (analise hierarquica de agrupamentos), modelagem MIA-QSAR (analise multivariada de imagem aplicada a relacoes quantitativas estrutura-atividade) para predicao de parâmetro cinetico relacionado a atividade de peptideos contra dengue usando PLS (metodo de quadrados minimos parciais), e classificacao de amostras de vinho de diferentes variedades usando PLS-DA (PLS para analise discriminante). Todos os exemplos sao ilustrados com graficos e tabelas obtidos no Chemoface. A software for multivariate analysis was developed in order to provide a free computational tool with user-friendly graphical interface for researchers, professors and students with interest in chemometrics. Chemoface comprises modules that can solve problems related to experimental design, pattern recognition, classification and multivariate calibration. It allows obtaining a variety of high quality graphics and tables to explore results. In this work, the main features of Chemoface are explored using case studies reported in the literature, such as optimization of adsorption of indigo dye on chitosan using full factorial design, exploratory analysis of propolis samples characterized by ESI-MS (electrospray ionization-mass spectrometry) using PCA (principal component analysis) and HCA (hierarchical cluster analysis), MIA-QSAR (multivariate image analysis applied to quantitative structure activity relationship) modeling for the prediction of kinetic parameter related to activities of peptides against dengue using PLS (partial least squares), and classification of wine samples from different varieties using PLS-DA (PLS discriminant analysis). All examples are illustrated with graphs and tables obtained by means of Chemoface.

Chemoface: a novel free user-friendly interface for chemometrics