iSTATS: um software gratuito e interativo para estudos de caracterização estrutural e rotas metabólicas por RMN

Abstract

Resumo em língua estrangeira: This work aims to create software that helps users of the nuclear magnetic resonance technique to apply statistical techniques in a shorter time and without requiring prior knowledge of the programming language. The iSTATS software (interactive STAtisTical Spectroscopy) was developed in the R language using the resources available in the packages: textit shiny, shinyBS, shinyWidget, ggplot2, Cairo, plotly and Gtools. In iSTATS it is possible to import files with the extensions: textit .CSV, ASCII and .RData. When importing, the data matrix is constructed and pre-aligned, while on the graphical platform the spectral visualization section is presented with the tools: zoom, movements in the axis of chemical displacements and intensity. Another section is the selection of signs that has been shown to be practical and efficient in reducing the size of the matrix and in reducing the influence of noise and interfering signals, in addition to the possibility of exporting the selected regions in the form of points or integrated areas textit (Buckets). In iSTATS, 3 more sections were built, one for each variation of the textit STOCSY textit (Statistical TOtal Correlation SpectroscopY) method. The iSTATS tools were applied to the milk matrix made up of samples from various brands and regional producers, where, using the tools from the textit STOCSY-I section, was possible to identify correlations between signs of the same molecule as the signs of lactose and citrate , as well as between signals present in the same metabolic route. Applying the textit STOCSY-is tool on the matrix of omega 3 pills composed of samples from different brands, where it was possible to visually identify the difference between the animal and plant omega 3 terminal methyl signal, applying a form of statistical suppression in the signal region. Finally, it was possible via STOCSY-i to differentiate visually in the mixture of samples of the active substance ibuprofen and excipient without the use of the drug standard.