Estudo comparativo de métodos para a determinação da concentração de carbono em solos com altos teores de Fe (Latossolos)

Soil organic matter (SOM) plays an important role in physical, chemical and biological properties of soil. Therefore, the amount of SOM is important for soil management for sustainable agriculture. The objective of this work was to evaluate the amount of SOM in oxisols by different methods and compare them, using principal component analysis, regarding their limitations. The methods used in this work were Walkley-Black, elemental analysis, total organic carbon (TOC) and thermogravimetry. According to our results, TOC and elemental analysis were the most satisfactory methods for carbon quantification, due to their better accuracy and reproducibility.

Análise multivariada de parâmetros físico-químicos em amostras de vinhos tintos comercializados na região metropolitana do Recife

The Brazilian legislation requires analysis of certain parameters to classify a wine and allow its commercialization. Some physico-chemical and some color parameters were determined in this work in samples of different red wines sold in the metropolitan area of Recife. Multivariate analysis comprising principal component analysis and hierarchical cluster analysis was employed to distinguish the analyzed wines. The results for pH, chloride concentration, color parameters and ammonium content were the most important variables for sample classification. It was also possible to classify the wines as soft or dry wines and amongst the soft wines we could determine two out of four winegrowing producers.

Advanced chemometric methods: Applicability on industrial data

Recent years have produced great advances in the instrumentation technology. The amount of available data has been increasing due to the simplicity, speed and accuracy of current spectroscopic instruments. Most of these data are, however, meaningless without a proper analysis. This has been one of the reasons for the overgrowing success of multivariate handling of such data. Industrial data is commonly not designed data; in other words, there is no exact experimental design, but rather the data have been collected as a routine procedure during an industrial process. This makes certain demands on the multivariate modeling, as the selection of samples and variables can have an enormous effect. Common approaches in the modeling of industrial data are PCA (principal component analysis) and PLS (projection to latent structures or partial least squares) but there are also other methods that should be considered. The more advanced methods include multi block modeling and nonlinear modeling. In this thesis it is shown that the results of data analysis vary according to the modeling approach used, thus making the selection of the modeling approach dependent on the purpose of the model. If the model is intended to provide accurate predictions, the approach should be different than in the case where the purpose of modeling is mostly to obtain information about the variables and the process. For industrial applicability it is essential that the methods are robust and sufficiently simple to apply. In this way the methods and the results can be compared and an approach selected that is suitable for the intended purpose. Differences in data analysis methods are compared with data from different fields of industry in this thesis. In the first two papers, the multi block method is considered for data originating from the oil and fertilizer industries. The results are compared to those from PLS and priority PLS. The third paper considers applicability of multivariate models to process control for a reactive crystallization process. In the fourth paper, nonlinear modeling is examined with a data set from the oil industry. The response has a nonlinear relation to the descriptor matrix, and the results are compared between linear modeling, polynomial PLS and nonlinear modeling using nonlinear score vectors.

Análisis psicométrico de la escala multidimensional de autoconcepto AF5 en una muestra de adolescentes y adultos de Cataluña

Psychometric analysis of the AF5 multidimensional scale of self-concept in a sample of adolescents and adults in Catalonia. The aim of this study is to carry out a psychometric study of the AF5 scale in a sample of 4.825 Catalan subjects from 11 to 63 years-old. They are students from secondary compulsory education (ESO), from high school, middle-level vocational training (CFGM) and from the university. Using a principal component analysis (PCA) the theoretical validity of the components is established and the reliability of the instrument is also analyzed. Differential analyses are performed by gender and normative group using a 2 6 factorial design. The normative group variable includes the different levels classifi ed into 6 sub-groups: university, post-compulsory secondary education (high school and CFGM), 4th of ESO, 3rd of ESO, 2nd of ESO and 1st of ESO. The results indicate that the reliability of the Catalan version of the scale is similar to the original scale. The factorial structure also fi ts with the original model established beforehand. Signifi cant differences by normative group in the four components of self-concept explored (social, family, academic/occupational and physical) are observed. By gender, signifi cant differences appear in the component of physical self-concept, academic and social but not in the family component

Estudo da mobilização de metais e elementos traços em ambientes aquáticos do semi-árido brasileiro aplicando análises de componentes principais

The spatial and temporal retention of metals has been studied in water and sediments of the Gavião River, Anagé and Tremedal Reservoirs, located in the semi-arid region, Bahia - Brazil, in order to identify trends in the fluxes of metals from the sediments to the water column. The determination of metals was made by ICP OES and ET AAS. The application of statistical methods showed that this aquatic system presents suitable conditions to move Cd2+ and Pb2+ from the water column to the sediment.

Avaliação da qualidade do corpo hídrico do rio Tibagi na região de Ponta Grossa utilizando análise de componentes principais (PCA)

The aim of this paper was to evaluate alterations in the quality of the water of the Tibagi River caused by the urban and industrial activities in the region of Ponta Grossa. The study involved the monitoring of physico-chemical and microbiological parameters of the water body, which were evaluated by a principal components analysis routine. Sample collections were carried out monthly during one year (October of 2005 to September of 2006), at 3 sampling points: upstream and downstream of the industrial district and downstream from the city of Ponta Grossa. The principal components analysis showed the effect of point sources associated with industrial activity, which contribute to the rise of total concentration of amoniacal nitrogen and the reduction of dissolved oxygen in the studied region.

Efeitos dos escoamentos urbanos e rurais na qualidade das águas do córrego verruga em vitória da conquista - Bahia, Brasil

This study examined the spatial and temporal variations of 13 physico-chemical parameters in water and sediment samples collected along the rural and urban section of Verruga Stream. The metal concentrations were determined by FAAS. The conductivity and the concentration of Na+, Cl-, and Ca2+ showed the largest variations in the urban area demonstrating that these parameters are appropriate indicators of urban contamination. The application of cluster and principal component analysis showed that the Cd2+ and Mn2+ are associated with the use of fertilizers in the rural area.

Avaliação sensorial de cachaça

The hedonic level of commercial cachaças, was evaluated by consumers and by a tasters. The results of sensorial methods analyzed trough Principal Components Analysis, Hierarchical Cluster Analysis and the Pearson linear correlation indicated that the best classified cachaças were produced in copper stills and aged in oak casks. By contrast the worst classified exhibited as the main features be not aged and high alcohol percentage. The index of preference is positively correlated with the intensity of yellow color, wood flavor, sweetness and fruit aroma. There is a negative preference correlation with the acidity, the taste of alcohol and bitterness.

Caracterização de contaminantes presentes em sistemas de tratamento de esgotos, por cromatografia líquida acoplada à espectrometria de massas tandem em alta resolução

This work shows results on the characterization, by liquid chromatography coupled to high resolution tandem mass spectrometry (LC-IT-TOF-MS) with electrospray ionization, of organic compounds present in raw and treated effluents from a combined sewage treatment systems (upflow anaerobic sludge blanket-trickling filter). The sewage samples were prepared by C18 solid phase extraction and the spectra obtained from the various extracts were submitted to principal component analysis to evaluate their pattern and identify the major deprotonated species. Some target compounds were submitted to semiquantitative analysis, using phenolphtalein as internal standard. The results showed the anaerobic step had little impact on the removal of anionic surfactants (LAS), fatty acids, and some contaminantes such as bisphenol A and bezafibrate, whereas the aerobic post-treatment was very efficient in removing these organics.

Aplicación de una lengua electrónica voltamétrica para la clasificación de vinos y estudio de correlación con la caracterización química y sensorial

This paper presents the analytical application of a novel electronic tongue based on voltammetric sensors array. This device was used in the classification of wines aged in barrels of different origins and toasting levels. Furthermore, a study of correlation between the response of the electronic tongue and the sensory and chemical characterization of samples was carried out. The results were evaluated by applying both principal component analysis and cluster analysis. The samples were clearly classified. Their distribution showed a high correspondence degree with the characteristics of the analyzed wines, it also showed similarity with the classification obtained from organoleptic analysis.

Influência das características físico-químicas e composição elementar nas cores de méis produzidos por Apis mellifera no sudoeste da Bahia utilizando análise multivariada

In this study honey samples produced in the southwest of Bahia were characterized based on physicochemical and mineral (Ca, Mg, Na, K, Mn, Fe and Zn) composition. The metals were determined by atomic absorption spectrophotometry. The application of multivariate analysis showed that the honey colors are consequence of the mineral and physicochemical compositions. The darkest honey samples are characterized by higher values of pH and for presenting a strong relationship with Ca and Fe content.

Discrimination of native wood charcoal by infrared spectroscopy

Brazil is one of the largest producers and consumers of charcoal in the world. About 50% of its charcoal comes from native forests, with a large part coming from unsustainable operations. The anatomic identification of charcoal is subjective; an instrumental technique would facilitate the monitoring of forests. This study aimed to verify the feasibility of using medium and near infrared reflectance spectroscopy to discriminate native (ipê) from plantation charcoals (eucalyptus). Principal Components Analysis, followed by Discriminant Factorial Analysis formed two different groups indicated by Mahalanobis distances of 40.6 and 80.3 for near and mid infrared, respectively. Validation of the model showed 100% efficacy.

Análise por componentes principais de espectros nexafs na especiação do molibdênio em catalisadores de hidrotratamento

Bulk and supported molybdenum based catalysts, modified by nickel, phosphorous or tungsten were studied by NEXAFS spectroscopy at the Mo L III and L II edges. The techniques of principal component analysis (PCA) together with a linear combination analysis (LCA) allowed the detection and quantification of molybdenum atoms in two different coordination states in the oxide form of the catalysts, namely tetrahedral and octahedral coordination.

Classificação periódica: um exemplo didático para ensinar análise de componentes principais

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.

Variabilidade espacial e temporal de parâmetros físico-químicos nos rios Turvo, Preto e Grande no estado de São Paulo, Brasil

This work aims to study spatial and seasonal variability of some chemical-physical parameters in the Turvo/Grande watershed, São Paulo State, Brazil. Water samples were taken monthly, 2007/07-2008/11, from fourteen sampling stations sited along the Turvo, Preto and Grande Rivers and its main tributaries. The Principal Component Analysis and hierarchical cluster analysis showed two distinct groups in this watershed, the first one associated for the places more impacted by domestic effluent (lower levels of dissolved oxygen in the studied region). The sampling places located to downstream (Turvo and Grande rivers) were discriminate by diffuse source of pollutants from flooding and agriculture runoffs in a second group.