Chemostat : desenvolvimento de software para análise exploratória de dados multivariados.

Abstract

The objective of this work is to develop an exploratory data analysis software for free and academic use that is easy to install and can be handled without user-level programming due the extensive use of chemometrics and its association with the applications that require purchased license or routines. The developed software, named Chemostat, employs Hierarchical Cluster Analysis (HCA), Principal Component Analysis (PCA), intervals Principal Component Analysis (iPCA), as well as correction methods, data transformation and outlier detection. The data can be imported from the clipboard, text files, ASCII or FT-IR Perkin-Elmer “.sp” files. It generates a variety of charts and tables that allows the analysis of the results which can be exported in several formats. The main features of the software were tested using mid-infrared and near-infrared spectra in vegetable oils and digital images obtained from different types of commercial diesel. In order to validate the software results, the same sets of data were analysed using Matlab© and the results in both applications coincided in various combinations. In addition to the desktop version, the reuse of algorithms allowed to provide an online version that offers a unique experience on the web.