Gilson Augusto Helfer

CHEMOSTAT, UM SOFTWARE GRATUITO PARA ANÁLISE EXPLORATÓRIA DE DADOS MULTIVARIADOS

The objective of this work was to develop a free access exploratory data analysis software application for academic use that is easy to install and can be handled without user-level programming due to extensive use of chemometrics and its association with applications that require purchased licenses or routines. The developed software, called 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 allow the analysis of results that can be exported in several formats. The main features of the software were tested using midinfrared 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 analyzed using Matlab© and the results in both applications matched in various combinations. In addition to the desktop version, the reuse of algorithms allowed an online version to be provided that offers a unique experience on the web. Both applications are available in English.

PhotoMetrix: An Application for Univariate Calibration and Principal Components Analysis Using Colorimetry on Mobile Devices

This article describes the development of a mobile colorimetric analysis tool. The application, called PhotoMetrix, employs the techniques of simple linear correlation for univariate analysis and principal components analysis (PCA) for multivariate exploratory analysis. The image data are captured by the main camera of the device and converted into red, green and blue (RGB) histograms. As regards the application, the iron determinations were performed in vitamin supplements (univariate module) and differentiation of banknotes was performed by PCA (multivariate module). For the iron determinations, three samples of vitamins at concentrations of 14, 40 and 50 mg of iron per tablet were tested and the results were not statistically significant (p > 0.05) compared to the reference method. The differentiation of banknotes was performed on Brazilian and Argentinean banknotes. The results showed clustering of the same types of banknotes, and through the loadings graph it was possible to observe the variables through the formation of clusters.

Pulicação de métodos de análise multivariada no controle qualitativo de essências alimentícias empregando espectroscopia no infravermelho médio

In the present work a new methodology for the qualitative analysis of food essences is presented, using a mid-infrared spectroscopy associated to the multivaried analysis. This method presents the main advantages: not to destroy the sample, it has a lower cost, it makes the analysis quicker and does not produce residues. Taking this into account, different lots of samples of food essences of vanilla, milk, caramel, cherry and strawberry were used to acquire the specters with the purpose of developing models and validation of the method. Having more significant results, it can be observed that the used method not only discriminates the different essences (due to the composition), but also the origin and uniformity of the same ones.

Principal Component Analysis of Commercial Tannin Extracts Using Digital Images on Mobile Devices

Tannins from trees are an abundant renewable resource. The use of tannins is safe for the environment and human health, making it possible to develop environmentally friendly products, such as adhesives, flocculant agents for water treatment, flame retardant foams and anticorrosives. In this study, a methodology was developed for the identification of six commercial tannin extracts (chestnut, valonea, tara, myrobalan, quebracho and black wattle) using digital images on mobile devices. The identification of the extracts was based on principal component analysis using the PhotoMetrix ® mobile application. In the evaluation of the principal components, it was possible to define the separation between the six classes of extracts by color evaluation, according to the extract origin. In the analysis of PC1 × PC2, black wattle was very close to quebracho and chestnut was close to valonea; these extracts are chemically similar. The methodology developed for the analysis of tannin extracts obeys the principles of green chemistry requiring no reagents, and is fast, non-destructive and inexpensive.

Rapid Determination of Ethanol in Sugarcane Spirit Using Partial Least Squares Regression Embedded in Smartphone

Mobile devices were used to quantify ethanol content—via colorimetry—in cachaça samples to great analytical precision. Ethanol from the spirits reacted with ceric ammonium nitrate (CAN) and nitric acid (NA) to form a red-colored complex. Images from the reaction were taken over time using a smartphone device and processed using software PhotoMetrix Pro® via partial least squares (PLS). A priori, Doehlert matrix was used for optimization of reagents concentration in the complexation reaction, with hierarchical cluster analysis (HCA) as estimation method and a flatbed scanner as measuring tool. When compared with the UV-VIS reference method, results from mobile device imaging presented a root mean square error of prediction (RMSEP) of 0.0677% (v/v). A t test showed there is no significant difference between methods (P < 0.05).

A Didactic Proposal in Teaching Exploratory Data Analysis with MDF Pictures

This study presents a practical activity adopted in the classroom to aid in comprehension of multivariate tools, particularly in Image principal component analysis (Image PCA), through reproduction of the scores plotted with printed images samples of Medium-Density Fiberboard (MDF). This pedagogical approach allows a more realistic view of the groups formed in the chart, and shows how this technique can be explored in a dynamic manner, allowing a better learning and understanding of the subject. Besides that, this study discloses, among academics, ChemoStat software®, a free software for PCA.