The aim of this study was to develop a fast, simple and accurate analytical method for the classification of reference tablet analgesic drugs containing dipyrone, orphenadrine and caffeine using differential scanning calorimetry (DSC) and visible-near infrared spectroscopy (VNIRS) associated with one-class chemometric classification algorithm. The training set is based on reference medicine with 15 samples as target class. Three different brands with 10 samples each and five reference medicine samples, obtaining 35 samples, were used as the test set. Chemometric models based on principal component analysis (PCA) and data-driven soft independent modelling of class analogy (DD-SIMCA) were used to obtain the results. Two DD-SIMCA models obtained 100% sensitivity, specificity, and accuracy using DSC and VNIRS, both with a significance level of 0.01. This method using one-class classification as a chemometric tool proved to be a good alternative for quality control of pharmaceutical samples.

The interest of researchers in understanding the stage of development of specific areas of knowledge is a way to understand their scientific maturity and their capacity for consolidation. This “popularization” of the knowledge of researchers working in a specific area of knowledge also allows a greater ability to recognize where science is produced and which actors participate in this effort from a series of evaluation parameters, indicative of the productivity of researchers through the number of articles published and the consistency of production and its relationship with the impact of this in the scientific community through citations of articles. Chemometrics, a science that relates measurements obtained in chemical systems or processes through the application of statistical and mathematical methods, an area created 50 years ago, still does not have a study evaluating the evolution of the area in qualitative and quantitative terms. In this sense, this article aims to present data from the profile of Brazilian scientific production in Chemometrics, as well as the training of human resources, in its scientometric aspects to allow an understanding of the dynamics and contemporary reality of the area. In terms of national scientific production is growing proportionally faster than the rest of the world, placing Brazil among the leading producers of knowledge in the area. Researchers in Chemometrics working in Brazil not only publish a significant number of articles, but these publications have a large number of citations, in addition to the training of human resources spread throughout Brazil, distributed among most graduate courses in chemistry, but not restricted to this area. Finally, the area of Chemometrics, which is about fifty years old, is mature, with numbers of publications and training of human resources, but it is noted that a plateau has not been reached in these two numbers, because the critical mass of researchers working in the area is still increasing.

A dataset of chemical properties of the elements is used herein to introduce principal components analysis (PCA). The focus in this article is to verify the classification of the elements within the periodic table. The reclassification of the semimetals as metals or nonmetals emerges naturally from PCA and agrees with the current SBQ/IUPAC periodic table. Dataset construction, basic preprocessing, loading and score plots, and interpretation have been emphasized. This activity can be carried out even when students with distinct levels of formation are together in the same learning environment.