Method development for the simultaneous determination of carboxylic acids, phenolic compounds, and sorbic acid in white wines

A reversed phase liquid chromatographic method was developed for the simultaneous determination of carboxylic acids and phenolics in white wines. The samples, diluted, were injected onto a Spherisorb ODS-2 column with a gradient of sulfuric acid (pH 2.5)/methanol as mobile phase. A diode array detector was used which was set at 210nm for carboxylic acids and altered to 278nm, during the run, far phenolics and sorbic acid. The identification of compounds was based on retention time, co-chromatography and UV spectrum. Some clean-up methods (sep-pak C-18 and an ion exchange column) mere tested and did not improve the results.The analysis was simple, with no sample preparation. Application of this method was illustrated by analyses of Brazilian Welchriesling wines.

Measurement of the top quark mass in the lepton plus jets final state with the matrix element method

We present a measurement of the top quark mass with the matrix element method in the lepton+jets final state. As the energy scale for calorimeter jets represents the dominant source of systematic uncertainty, the matrix element likelihood is extended by an additional parameter, which is defined as a global multiplicative factor applied to the standard energy scale. The top quark mass is obtained from a fit that yields the combined statistical and systematic jet energy scale uncertainty. Using a data set of 0.4 fb(-1) taken with the D0 experiment at Run II of the Fermilab Tevatron Collider, the mass of the top quark is measured using topological information to be: m(top)(center dot+jets)(topo)=169.2(-7.4)(+5.0)(stat+JES)(-1.4)(+1.5)(syst) GeV, and when information about identified b jets is included: m(top)(center dot+jets)(b-tag)=170.3(-4.5)(+4.1)(stat+ JES)(-1.8)(+1.2)(syst) GeV. The measurements yield a jet energy scale consistent with the reference scale.

Predictive formulation of the Nambu-Jona-Lasinio model

A novel strategy to handle divergences typical of perturbative calculations is implemented for the Nambu-Jona-Lasinio model and its phenomenological consequences investigated. The central idea of the method is to avoid the critical step involved in the regularization process, namely, the explicit evaluation of divergent integrals. This goal is achieved by assuming a regularization distribution in an implicit way and making use, in intermediary steps, only of very general properties of such regularization. The finite parts are separated from the divergent ones and integrated free from effects of the regularization. The divergent parts are organized in terms of standard objects, which are independent of the ( arbitrary) momenta running in internal lines of loop graphs. Through the analysis of symmetry relations, a set of properties for the divergent objects are identified, which we denominate consistency relations, reducing the number of divergent objects to only a few. The calculational strategy eliminates unphysical dependencies of the arbitrary choices for the routing of internal momenta, leading to ambiguity-free, and symmetry-preserving physical amplitudes. We show that the imposition of scale properties for the basic divergent objects leads to a critical condition for the constituent quark mass such that the remaining arbitrariness is removed. The model becomes predictive in the sense that its phenomenological consequences do not depend on possible choices made in intermediary steps. Numerical results are obtained for physical quantities at the one-loop level for the pion and sigma masses and pion-quark and sigma-quark coupling constants.

Very Intense Distinct Blue and Red Photoluminescence Emission in MgTiO3 Thin Films Prepared by the Polymeric Precursor Method: An Experimental and Theoretical Approach

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

An environmentally friendly reflectometric method for ranitidine determination in pharmaceuticals and human urine

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

An Environmentally Friendly Reflectometric Method for Bumetanide Determination in Pharmaceuticals

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Correlation between the spectroscopic and structural properties with the occupation of Eu3+ sites in powdered Eu3+-doped LiTaO3 prepared by the Pechini method

In this work we studied the structural and optical properties of lithium tantalate (LiTaO3) powders doped with Eu3+ ions. We have examined the different sites occupied by the rare earth ion through the correlation of the DRX data analyzed with the Rietveld method and some spectroscopic parameters derived from the Eu3+ luminescence. Adirect relation was established between the lattice parameters and the occupation fraction of Eu3+ in each LiTaO3 site. The occupation fraction was set as the relative population of Eu3+ ions for each site obtained by means of the intensity, baricenter, and the spontaneous emission coefficients of the D-5(0)-> F-7(0) transitions. We concluded that the unit cell parameter a presents the same behavior of the Eu3+ occupation fraction in Ta5+ sites as a function of the Eu3+ content in LiTaO3. The same was observed for the variation in Eu3+ occupation fraction in the Li+ site and the unit cell parameter c with the Eu3+ content. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3204967]

A simple spectrophotometric method for the determination of captopril in pharmaceutical preparations using ammonium molybdate

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Guia de endereços eletrônicos para o estudo de cardiologia

OBJETIVO: Ampliar os recursos didáticos para estudantes de medicina, médicos e profissionais da área da saúde, estimulando o uso da Internet para fins acadêmicos ou de reciclagem em cardiologia. MÉTODO: Pesquisados e selecionados endereços eletrônicos com conteúdo acadêmico nas áreas da anatomia, biofísica, fisiologia, semiologia, eletrocardiografia e diagnóstico por imagem, com critérios de seleção, incluíndo relevância do conteúdo, clareza na apresentação e riqueza em recursos de animação e, os sites obtidos, classificados quanto ao conteúdo e nível acadêmico. RESULTADOS: Obtidos 5 sites de anatomia e anatomia patológica, 1 de biofísica, 3 de fisiologia, 8 de semiologia, 7 de diagnóstico por imagem e 2 de eletrocardiografia. Como alternativa de acesso, os sites também foram organizados de acordo com o nível acadêmico. O conjunto de endereços resultou em um guia simplificado e hierarquizado de conteúdos para o estudo da morfologia cardíaca e do diagnóstico por imagem em cardiologia. CONCLUSÃO: O roteiro obtido é um exemplo do potencial da Internet como instrumento de aprendizagem, a ser utilizado em associação com outros métodos pedagógicos convencionais.

GCHF basis sets and their application in the electronic structure study of PrMnO3

The approach called generator coordinate Hartree-Fock (GCHF) method is used in the selection of Gaussian basis set [25s18p for O ((3)p), 31s21p14d for Mn (S-6), and 33s22p16d9f for Pr ((4)J)] for atoms. The role of the weight functions in the assessment of the numerical integration range of the GCHF equations is shown. These basis sets are contracted to (25s18p/9s5p), (31s21p14d/9s6p4d), and (33s22pl6d9f118sl2p5d3f) by segmented contraction scheme of Dunning and they are utilized in calculations of Restricted-Open-HF (ROHF) Total and Orbital energies of the (MnO+1)-Mn-3 and (PrO+1)-Pr-1 fragments, to evaluate their quality in molecular studies. The addition of one d polarization function in the contracted (9s5p) basis set for O(P-3) atom and their application with the contracted (9s6p4d), (18s21p5d3f) basis sets for Mn (S-6) and Pr-Pr ((4)j) atoms lead to the electronic structure study of PrMnO3. The dipole moment, the total energy, and total atomic charges properties were calculated and were carried out at ROHF level with the [PrMnO3](2) fragment. The calculated values show that PrMnO3 does not present piezoelectric properties. (C) 2004 Elsevier B.V. All rights reserved.

Theoretical and experimental study of the infrared spectrum of isonicotinamide

The IR-spectrum of the isonicotinamide molecule (C(2)H(2)NC(3)H(2)CONH(2)) is studied by means of theoretical and experimental methods. For an appropriate representation of the molecular environment, Gaussian basis sets to the atoms of these molecule are built and then contracted (5s and 6s5p). For evaluation of the quality of contracted basis sets in molecular calculations, we have accomplished calculations of the total and the orbital (HOMO and HOMO-1) energies in the HF-Roothaan method for the molecule studied. The results obtained with the contracted basis sets [5s/6s5p] are compared to values obtained with our (21s/22s14p) basis sets and with those obtained with the D95, 6-31G, and 6-311G basis sets from literature. It was added one d polarization function in the [6s5p] contracted basis set for C ((3)P) atom, which was used in combination with the basis sets for H ((2)S), N ((4)S). and O((3)P) atoms to calculate the infrared spectrum of isonicotinamide. The calculations were performed at B3LYP level and were compared to corresponding experimental values also obtained in our laboratory. The theoretical results in comparison with the corresponding experimental values indicate a very good interpretation of the IR-spectrum and that the strategy of an appropriate representation of the molecular environment through the basis sets is an effective alternative to investigate vibrational theoretical properties of the nicotinamide molecule. (c) 2006 Published by Elsevier B.V.

Gaussian basis sets to the theoretical study of the electronic structure of perovskite (LaMnO3)

The Generator Coordinate Hartree-Fock (GCHF) method is applied to generate extended (20s14p), (30s19p13d), and (31s23p18d) Gaussian basis sets for the 0, Mn, and La atoms, respectively. The role of the weight functions (WFs) in the assessment of the numerical integration range of the GCHF equations is shown. These basis sets are then contracted to [5s3p] and [11s6p6d] for 0 and Mn atoms, respectively, and [17s11p7d] for La atom by a standard procedure. For quality evaluation of contracted basis sets in molecular calculations, we have accomplished calculations of total and orbital energies in the Hartree-Fock-Roothaan (HFR) method for (MnO1+)-Mn-5 and (LaO1+)-La-1 fragments. The results obtained with the contracted basis sets are compared with values obtained with the extended basis sets. The addition of one d polarization function in the contracted basis set for 0 atom and its utilization with the contracted basis sets for Mn and La atoms leads to the calculations of dipole moment and total atomic charges of perovskite (LaMnO3). The calculations were performed at the HFR level with the crystal [LaMnO3](2) fragment in space group C-2v the values of dipole moment, total energy, and total atomic charges showed that it is reasonable to believe that LaMnO3 presents behaviour of piezoelectric material. (C) 2003 Elsevier B.V. All rights reserved.

Multivariate quality control studies applied to Ca(II) and Mg(II) determination by a portable method

A portable or field test method for simultaneous spectrophotometric determination of calcium and magnesium in water using multivariate partial least squares (PLS) calibration methods is proposed. The method is based on the reaction between the analytes and methylthymol blue at pH 11. The spectral information was used as the X-block, and the Ca(II) and Mg(II) concentrations obtained by a reference technique (ICP-AES) were used as the Y-block. Two series of analyses were performed, with a month's difference between them. The first series was used as the calibration set and the second one as the validation set. Multivariate statistical process control (MSPC) techniques, based on statistics from principal component models, were used to study the features and evolution with time of the spectral signals. Signal standardization was used to correct the deviations between series. Method validation was performed by comparing the predictions of the PLS model with the reference Ca(II) and Mg(II) concentrations determined by ICP-AES using the joint interval test for the slope and intercept of the regression line with errors in both axes. (C) 1998 John Wiley & Sons, Ltd.

Theoretical analysis on TiO(2)(110)/V surface

Theoretical analysis based on the Hartree-Fock method were performed in order to study the stoichiometric TiO(2) (110) surface and the vanadium substituted system. The Pople with polarization 3-21G* basis set level was used. The TiO(2) (110) surface was modeled using a (TiO(2))(15) cluster model. In order to take into account the finite size of the cluster, we have studied two different models: the point charge and the hydrogen saturated methodologies. The charge values used in the point charge calculations were optimized. The density of states, orbital self-consistend field (SCF) energies, and Mulliken charge values were analyzed. The method and model's dependence on the analyzed results are discussed. The theoretical results are compared with available experimental data. (C) 2001 John Wiley & Sons, Inc.

Design of Gaussian basis sets to the theoretical interpretation of IR-spectrum of hexaaquachromium (III) ion, tetraoxochromium (IV) ion, and tetraoxochromium (VI) ion

The Generator Coordinate Hartree-Fock (GCHF) method is employed to design 16s, 16s10p, 24s17p13d, 25s17p13d, and 26s17p Gaussian basis sets for the H ((2)S), O ((3)P), O(2-) ((1)S), Cr(3+) ((4)F), Cr(4+) ((3)F), and Cr(6+) ((1)S) atomic species. These basis sets are then contracted to (4s) for H ((2)S), (6s4p) for O ((3)P), and O(2-) ((1)S), (986p3d) for Cr(3+) ((4)F), (10s8p3d) for Cr(4+) ((3)F), and (13s7p) for Cr(6+) (1S) by a standard procedure. For evaluation of the quality of those basis sets in molecular calculations, we have accomplished studies of total and orbital (HOMO and HOMO-1) energies at the HF-Roothaan level for the molecular species of our interest. The results obtained with the contracted basis sets are compared to the values obtained with our extended basis sets and to the standard 6-311G basis set from literature. Finally, the contracted basis sets are enriched with polarization function and then utilized in the theoretical interpretation of IR-spectrum of hexaaquachromium (III) ion, [Cr(H(2)O)(6)](3+), tetraoxochromium (IV) ion, [CrO(4)](4-), and tetraoxochromium (VI) ion, [CrO(4)](2-). The respective theoretical harmonic frequencies and IR-intensities were computed at the density functional theory (DFT) level. In the DFT calculations we employed the Becke's 1988 functional using the LYP correlation functional. The comparison between the results obtained and the corresponding experimental values indicates a very good description of the IR-spectra of the molecular ions studied, and that the GCHF method is still a legitimate alternative for selection of Gaussian basis sets. (C) 2003 Elsevier B.V. All rights reserved.