Aplicação de métodos quimiométricos na especiação de Cr(VI) em solução aquosa

The equilibria, the spectra and the identities of the species of Cr(VI) that are present in aqueous solution have long been an active subject of discussion in the literature. In this paper, three different chemometric methodologies are applied to sets of UV/Visible spectra of aqueous Cr(VI) solutions, in order to solve a chemical system where there is no available information concerning the composition of the samples nor spectral information about the pure species. Imbrie Q-mode factor analysis, followed by varimax rotation and Imbrie oblique projection, were used to estimate the composition of Cr(VI) equilibrium solutions and, by combining these results with the k-matrix method, to obtain the pure spectra of the species. Evolving factor analysis and self modeling curve resolution were used to confirm the number of the species and the resolution of the system, respectively. Sets of 3.3×10-4 and 3.3×10-5 mol L-1 Cr(VI) solutions, respectively, were analyzed in the pH range from 1 to 12. Two factors were identified, which were related to the chromate ion (CrO4(2-)) and bichromate ion (HCrO4-). The pK of the equilibrium was estimated as 5.8.

Preparation, spectroscopic and acidity properties of two hydrazones: an organic lab experiment

An undergraduate organic lab experiment is described based on the preparation of two readily accessible hydrazones. The UV-visible spectra of these N-H acids and of their conjugate bases are employed to illustrate the importance of through-conjugation in determining their acid strength and their internal charge-transfer-band transitions.

Comparing the artificial neural network with parcial least squares for prediction of soil organic carbon and pH at different moisture content levels using visible and near-infrared spectroscopy

Visible and near infrared (vis-NIR) spectroscopy is widely used to detect soil properties. The objective of this study is to evaluate the combined effect of moisture content (MC) and the modeling algorithm on prediction of soil organic carbon (SOC) and pH. Partial least squares (PLS) and the Artificial neural network (ANN) for modeling of SOC and pH at different MC levels were compared in terms of efficiency in prediction of regression. A total of 270 soil samples were used. Before spectral measurement, dry soil samples were weighed to determine the amount of water to be added by weight to achieve the specified gravimetric MC levels of 5, 10, 15, 20, and 25 %. A fiber-optic vis-NIR spectrophotometer (350-2500 nm) was used to measure spectra of soil samples in the diffuse reflectance mode. Spectra preprocessing and PLS regression were carried using Unscrambler® software. Statistica® software was used for ANN modeling. The best prediction result for SOC was obtained using the ANN (RMSEP = 0.82 % and RPD = 4.23) for soil samples with 25 % MC. The best prediction results for pH were obtained with PLS for dry soil samples (RMSEP = 0.65 % and RPD = 1.68) and soil samples with 10 % MC (RMSEP = 0.61 % and RPD = 1.71). Whereas the ANN showed better performance for SOC prediction at all MC levels, PLS showed better predictive accuracy of pH at all MC levels except for 25 % MC. Therefore, based on the data set used in the current study, the ANN is recommended for the analyses of SOC at all MC levels, whereas PLS is recommended for the analysis of pH at MC levels below 20 %.

The influence of light spectra, UV-A, and growth regulators on the in vitro seed germination of Senecio cineraria DC.

This study was carried out to investigate the effects of light spectra, additional UV-A, and different growth regulators on the in vitro germination of Senecio cineraria DC. Seeds were surface-sterilized and inoculated in MS medium to evaluate the following light spectra: white, white plus UV-A, blue, green, red or darkness. The maximum germinability was obtained using MS0 medium under white light (30%) and MS + 0.3 mg L-1 GA3 in the absence of light (30.5%). S. cineraria seeds were indifferent to light. Blue and green lights inhibited germination. Different concentrations of gibberellic acid (GA3) (0.1; 0.4; 0.6; 0.8; 1.0 and 2.0 mg L-1) and indole-3-acetic acid IAA (0.1; 0.3 and 1.0 mg L-1) were evaluated under white light and darkness. No concentration of GA3 enhanced seed germination percentage under white light. However, when the seeds were maintained in darkness, GA3 improved germination responses in all tested concentrations, except at 1.0 mg L-1. Under white light, these concentrations also increased the germination time and reduced germination rate. Germination rate, under light or darkness, was lower using IAA compared with GA3.

Mineralogical and geochemical influences on sediment color of Amazon wetlands analyzed by visible spectrophotometry

Based on sedimentological and geochemical data, this work relates spectrophotometric measurements with sediment composition and its application in palaeoecological studies of Amazon wetlands. The CIELAB values are directly related to mineralogical and chemical composition, mostly involving quartz, iron oxyhydroxides and sulfides (e.g. pyrite), and total organic carbon. Total organic carbon contents between 0.4-1%, 1-2%, 3-5% and 15-40% were related to L* (lightness) data of 27, 26-15, 7-10 and 7 or less, respectively. The CIELAB values of a deposit in Marabá, Pará, were proportional to variations in quartz and total organic carbon contents, but changes in zones of similar color, mainly in the +a* (red) and +b* (yellow) values of deposits in Calçoene, Amapá and Soure, Pará, indicate a close relationship between total organic carbon content and iron oxyhydroxides and sulfides. Furthermore, the Q7/4 diagram (ratio between the % re?ectance value at 700 nm to that at 400 nm, coupled with L*) indicated iron-rich sediments in the bioturbated mud facies of the Amapá deposit, bioturbated mud and bioturbated sand facies of Soure deposit, and cross-laminated sand and massive sand facies of the Marabá core. Also, organic-rich sediments were found in the bioturbated mud facies of the Amapá deposit, lenticular heterolithic and bioturbated mud facies of the Soure deposit, and laminated mud and peat facies of the Marabá deposit. At the Marabá site, the data suggest an autochthonous influence with peat formation. The coastal wetland sites at Marajó and Amapá represent the development of a typical tidal flat setting with sulfide and iron oxyhydroxides formation during alternated flooding and drying.

SPECTRA OF MOTHERS OF PREMATURE CHILDREN ABOUT THE EDUCATIVE CIRCLE OF CULTURE

Abstract We sought to know the spectra of mothers of premature children regarding their experience with circle of culture of educational character and identifying the learning provided by the circle of culture about newborn care after hospital discharge. A descriptive study was performed in a hospital located in Fortaleza, Brazil. Three meetings of a circle of culture with 17 mothers of premature newborns were performed. The interpretation of the corpus was performed using thematic analysis. Emerged from the categories: Maternal experience in a circle of culture; Promoted social support among mothers through the circle of culture; and Learning provided by the circle of culture. It was concluded that teaching parents during the hospitalization of the child should be held in a way to involve parents in the care of the newborn, provide moments of health education, opportunities for support and dialogue between professionals and family.

Using numerical classification of profiles based on Vis-NIR spectra to distinguish soils from the Piracicaba Region, Brazil

Considering that information from soil reflectance spectra is underutilized in soil classification, this paper aimed to evaluate the relationship of soil physical, chemical properties and their spectra, to identify spectral patterns for soil classes, evaluate the use of numerical classification of profiles combined with spectral data for soil classification. We studied 20 soil profiles from the municipality of Piracicaba, State of São Paulo, Brazil, which were morphologically described and classified up to the 3rd category level of the Brazilian Soil Classification System (SiBCS). Subsequently, soil samples were collected from pedogenetic horizons and subjected to soil particle size and chemical analyses. Their Vis-NIR spectra were measured, followed by principal component analysis. Pearson's linear correlation coefficients were determined among the four principal components and the following soil properties: pH, organic matter, P, K, Ca, Mg, Al, CEC, base saturation, and Al saturation. We also carried out interpretation of the first three principal components and their relationships with soil classes defined by SiBCS. In addition, numerical classification of the profiles based on the OSACA algorithm was performed using spectral data as a basis. We determined the Normalized Mutual Information (NMI) and Uncertainty Coefficient (U). These coefficients represent the similarity between the numerical classification and the soil classes from SiBCS. Pearson's correlation coefficients were significant for the principal components when compared to sand, clay, Al content and soil color. Visual analysis of the principal component scores showed differences in the spectral behavior of the soil classes, mainly among Argissolos and the others soils. The NMI and U similarity coefficients showed values of 0.74 and 0.64, respectively, suggesting good similarity between the numerical and SiBCS classes. For example, numerical classification correctly distinguished Argissolos from Latossolos and Nitossolos. However, this mathematical technique was not able to distinguish Latossolos from Nitossolos Vermelho férricos, but the Cambissolos were well differentiated from other soil classes. The numerical technique proved to be effective and applicable to the soil classification process.

Resistance spectra of six elite breeding lines of upland rice to Pyricularia grisea

The objective of this work was to evaluate the resistance spectra of six elite breeding lines of rice, developed for improved yield and grain quality, in inoculation tests in the greenhouse and in the field. Forty-six isolates of Pyricularia grisea collected from the cultivar Primavera, 31 from the cultivar Maravilha and 19 from six elite breeding lines, totaling 96 were utilized for inoculations. Out of 11 international and 15 Brazilian pathotypes, IC-1, IB-9, and BD-16, respectively, were identified as most frequent isolates collected from the cultivar Primavera. The isolates retrieved from Maravilha belong to four international and 11 Brazilian pathotypes, the predominant ones being IB-9 and IB-49 and BB-1 and BB-21, respectively. Lines CNAs 8711 and CNAs 8983 showed resistant reaction to all test isolates from Maravilha, while CNAs 8983 was susceptible to three isolates of Primavera pertaining to the pathotype IC-1. A majority of isolates exhibiting compatible reaction to Primavera were incompatible to Maravilha and vice-versa.Field assessment of rice blast utilizing the area under disease progress curve as a criterion for measuring disease severity showed significant differences among the six breeding lines. The isolates of P. grisea exhibiting differential reaction on breeding lines can be utilized in pyramiding resistance genes in new upland rice cultivars.

Monte Carlo derivation of filtered tungsten anode X-ray spectra for dose computation in digital mammography

Abstract Objective: Derive filtered tungsten X-ray spectra used in digital mammography systems by means of Monte Carlo simulations. Materials and Methods: Filtered spectra for rhodium filter were obtained for tube potentials between 26 and 32 kV. The half-value layer (HVL) of simulated filtered spectra were compared with those obtained experimentally with a solid state detector Unfors model 8202031-H Xi R/F & MAM Detector Platinum and 8201023-C Xi Base unit Platinum Plus w mAs in a Hologic Selenia Dimensions system using a direct radiography mode. Results: Calculated HVL values showed good agreement as compared with those obtained experimentally. The greatest relative difference between the Monte Carlo calculated HVL values and experimental HVL values was 4%. Conclusion: The results show that the filtered tungsten anode X-ray spectra and the EGSnrc Monte Carlo code can be used for mean glandular dose determination in mammography.

Estudo espectroscópico de vidros a base de aluminato de cálcio contendo Nd3+

Multicomponent ( Al2O3, CaO, SiO2, MgO) calcium aluminate-based glasses containing Nd3+ were prepared in order to evaluate their possibilities as laser host materials. The refractive index, UV-visible-near IR absorption spectrum, IR and visible luminescence spectra, and fluorescence decay time were measured. Judd-Ofelt model was used to obtain experimental intensity parameters ( omega2, omega4 and omega6), emission cross-section, radiative lifetimes, emission branching ratios and quantum efficiency.

Synthesis and characterization of oxovanadium (IV) dithiocarbamates with pyridine

We report the synthesis and study of a new series of oxovanadium (IV) dithiocarbamate adducts and derivatives with pyridine and cyclohexyl, di-iso-butyl, di-n-propyl, anilin, morpholin, piperidin and di-iso-propyl amines. The complexes have been characterized by analytical, magnetochemical, IR, visible-UV spectral and thermal studies, and are assigned the formulas [VO(L)2].py, where L=cyclohexyl, di-iso-butyl, di-n-propyl, anilin dithiocarbamate and [VO(OH)(L)(py)2]OH.H2O (L=morpholin, piperidin and di-iso-propyl dithiocarbamate). The effect of the adduct formation on the pV=0 bound is discussed in terms of the IR (V=O, V-S and V-N stretching frequencies) and electronic spectra (d-d transitions).

Preparação e caracterização do complexo cobaloxima e sua utilização na construção de um eletrodo modificado: um experimento eletroquímico no curso de graduação

The present experiment describes the preparation, characterization of n-butyl(pyridil)cobaloxime complex and its electrochemical property. The infrared and uv-visible absorption spectra were used to characterize the complex obtained. The infrared spectrum of the compound showed characteristics bands that indicated the formation of the Co-C chemical bond formation. The electronic absorption spectrum in acetonitrile showed transition bands attributed to p-p*, metal-to-ligand charge transfer, d-d transitions and charge transfer Co-C. The electrochemical property was investigated by the pulse differential voltammetry technique. Two oxidation processes: Co(I)/Co(II) at -423 mV and Co(II)/Co(III) at 752 mV were observed.

Propriedades espectroscópicas e parâmetros ópticos-eletrônicos dos complexos Ln(NO3)3.2DTPO.4H2O (Ln = Nd e Er)

Complexes with the composition Ln(NO3)3.2DTPO.4H2O (Ln = Nd and Er) were synthesized and characterized by infrared and visible absorption spectra (solid state and solution). The results of the absorption spectra in the solid state suggest that metal-ligand bonds are essentially electrostatic in all complexes. The absorption spectra of the nitrate salt solution presented smaller values of the oscillator strength when compared to the spectra of the complexes in the same solvent.

Quantitation of genistein and genistin in soy dry extracts by UV-Visible spectrophotometric method

This paper describes the development and validation of an UV-Visible spectrophotometric method for quantitation of genistein and genistin in soy dry extracts, after reaction with aluminum chloride. The method showed to be linear (r²= 0.9999), precise (R.S.D. < 2%), accurate (recovery of 101.56%) and robust. Seven samples of soy dry extracts were analyzed by the spectrophotometric validated method and by RP-HPLC. Genistein concentrations determined by spectrophotometry (0.63% - 16.05%) were slightly higher than values obtained by HPLC analysis (0.40% - 12.79%); however, the results of both methods showed a strong correlation.

Classificação de biodiesel na região do visível

Classification of biodiesel by oilseed type using pattern recognition techniques is described. The spectra of the samples were performed in the Visible region, requiring noise removal by use of a first derivative by the Savitzky-Golay method, employing a second-order polynomial and a window of 21 points. The characterization of biodiesel was performed using HCA, PCA and SIMCA. For HCA and PCA methods, one can observe the separation of each group of biodiesel in a spectral region of 405-500 nm. SIMCA model was used in a test group composed of 28 spectral measurements and no errors are obtained.