Abstract
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.
Highlights
A new scientific concept was introduced in the 1970s; chemometrics, a science related to performing calculations on measurements taken in a chemical process or system, was presented with the purpose of obtaining information about the state of this system by means of either mathematical or statistical methods
MATLAB Compiler Runtime (MCR) is a set of shared libraries that provides complete support for all the features of MATLAB
Chemoface consists of five modules which can be accessed from the software home screen; these modules are Experimental Design, Pattern Recognition, Multivariate Calibration, Data Plot and Data Organization
Summary
A new scientific concept was introduced in the 1970s; chemometrics, a science related to performing calculations on measurements taken in a chemical process or system, was presented with the purpose of obtaining information about the state of this system by means of either mathematical or statistical methods. A number of specialized programs for chemometric calculations has been marketed. Those with somewhat friendly interfaces correspond to expensive. A new software for chemometrics, namely Chemoface, was developed in order to provide a free computational tool with user-friendly graphical interface for researchers, professors and students with interest on this science. Files of different formats can be imported It allows the obtainment of a variety of high quality graphics and tables to explore results. The main features of Chemoface are presented using case studies reported in the literature
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
