A combined wavelet-element free Galerkin method for numerical calculations of electromagnetic fields

A combined wavelet-element free Galerkin (EFG) method is proposed for solving electromagnetic EM) field problems. The bridging scales are used to preserve the consistency and linear independence properties of the entire bases. A detailed description of the development of the discrete model and its numerical implementations is given to facilitate the reader to. understand the proposed algorithm. A numerical example to validate the proposed method is also reported.

Chemical evolution in the Asteraceae. The Oxidation-Reduction mechanism and production of secondary metabolites

This work describes the application of partial least squares (PLS) regression to variables that represent the oxidation data of several types of secondary metabolite isolated from the family Asteraceae. The oxidation states were calculated for each carbon atom of the involved compounds after these had been matched with their biogenetic precursor. The states of oxidation variations were named oxidation steps. This methodology represents a new approach to inspect the oxidative changes in taxa. Partial least square (PLS) regression was used to inspect the relationships among terpenoids, cournarins, polyacetylenes, and flavonoids from a data base containing approximately 27,000 botanical entries. The results show an interdependence between the average oxidation states of each class of secondary metabolite at tribe and sub tribe levels.

Crystal and molecular structures of 4-substituted 3,4-dihydropyrimidin-2(1H)-ones studied by X-ray and AM1 and B3LYP calculations

(1) C13H13N3O5, Mr = 291.26, P (1) over bar, a = 7.4629(9), b = 7.9203(9), c = 12.126(2) angstrom, alpha = 86.804(5), beta = 78.471(7), gamma = 69.401(8)degrees, V = 657.3(2)angstrom(3), Z = 2, R-1 = 0.0454; (2) C11H12N2O4, Mr=236.23, Pbca, a=7.2713(9), b=14.234(1), c=20.848(3)angstrom, V= 2157.8(4) angstrom(3), Z=8, R-1=0.0504; (3) C13H13N2O3Cl, Mr = 280.70, P2/n, a = 17.344(2), b = 9.237(1), c = 18.398(2) angstrom; beta = 92.61(2)degrees, V = 2944.4(6) angstrom(3), Z = 8, R-1 = 0.0714. The conformational features of three 4-substituted-3-4-dihydropyrimidin-2(1H)-ones were investigated by computational and single crystal X-ray crystallographic studies. The geometries were optimized using semiempirical (AM1) and first principle calculations (B3LYP/6-31G**) methods, the rotational barriers for important functional groups were studied. In all structures the pyrimidinone rings are in a more or less distorted boat conformation. The phenyl and the furane rings are almost perpendicular to the best least-squares plane through the dihydropyrimidinone ring.

Comparative ontogenetic shape changes in the skull of Caiman species (Crocodylia, Alligatoridae)

Ontogenetic shape changes in the skull of three species of the genus Caiman (C. latirostris, C. sclerops, and C. yacare) are compared by geometric morphometrics for three-dimensional configurations (the least-squares analysis). The technique for obtaining the landmark coordinates is a simplification of the algorithm for multidimensional scaling. The ontogenetic nonlinear shape changes are similar in the three species but occur in a lesser extent in C. latirostris. These seem to be correlated with functional changes in the skull. The uniform shape change corresponds to an elongation of the skull, dorsoventral flattening, and lateral compression in C. sclerops and C. yacare. There is some lateral broadening in C. latirostris. Differences in the ontogenetic processes probably cause the differences in diet observed between C. latirostris and the other two species. Neotenic evolution seems to have acted in the skull of C. latirostris, and a posterior amplification of the early divergence led to a repatterning of the shape ontogenetic trajectory in this species. (C) 1997 Wiley-Liss, Inc.

Fatores genéticos e de Meio na idade ao primeiro parto de caprinos leiteiros

Data on age at first kidding (IPP) were collected on seven farms in the Brazilian Southeastern region which explored breds. Least squares (LS) were used to evaluate the effects of environmental factors and to estimate variance components, and the derivative-free restricted maximum likelihood (DFREML) method was used to estimate the variance components of IPP and to genetically evaluate the goats used in the southest region of Brazil. The LS mean and standard error of IPP were 607.18 +/- 17.09 days. The interaction of year x kidding season had a significantly influenced IPP, indicating that management conditions varied among the seasons within each specific year, with a direct influence on body weight which is the main criterion adopted by farmers to decide when the animal is ready to breed. The effect of farm-breed combination influenced the IPP. The compararison among levels of farm-breed were done by cluster analysis. The results indicated that the individual goat management within each farm had a greater influence than breed, since goats of different breeds showed high and similar values on those farms having a high mean IPP. Heritability estimates obtained by LS using intraclass correlations among paternal half-sibs and those obtained by REML were 0.220 and 0.369, respectively.

Bayesian L-optimal exact design of experiments for biological kinetic models

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

Meta-análise de parâmetros genéticos relacionados ao consumo alimentar residual e a suas características componentes em bovinos

The objective of this work was to estimate, by meta-analysis, the heritability (h(2)) and the genetic (r(g)) and phenotypic (r(f)) correlations of residual feed intake (RFI), and of its component traits in beef cattle from 19 breeds or genetic groups. Twenty-two scientific papers published from 1963 to 2011, from eight countries, totaling 52,637 cattle of ages from 28 days up to slaughter, were evaluated. The estimates of RFI, dry matter intake (DMI), average daily gain (ADG) and metabolic weight (BW0.75) were weighted by the inverse of sample variance. The variation between studies of h(2) for each trait was analyzed by weighted least squares. The effects of sex, country and breed were significant for h(2) of RFI, explaining 67% of variation between studies. For DMI, country and breed effects were significant and explained 96% of variation. Pooled estimates of h(2) were: 0.255+/-0.008, 0.278+/-0.012, 0.321+/-0.015, and 0.397+/-0.032 for RFI, DMI, ADG and BW0.75, respectively. Pooled estimates of genetic and phenotypic correlations were low between RFI and ADG and between RFI and BW0.75 (from -0.021+/-0.034 to 0.025+/-0.035), and moderate between RFI and DMI (0.636+/-0.035 and 0.698+/-0.041) and between DMI, ADG and BW0.75 (0.441+/-0.062 to 0.688+/-0.032). The trait RFI has lower heritability estimates than its components.

A Bayesian Analysis of Spectral ARMA Model

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Electronic spectra, ESR and crystal structure of tetrahedral halocuprates(II). The existence of cations (2tbpo·H+) with a very short hydrogen bond

Two compounds [2tbpo·H+)2[CuCl4]= (yellow) and (2tbpo·H+)2[CuBr4]= (dark purple) (tbpo = tribenzylphosphine oxide) have been prepared and investigated by means of crystal structure, electronic, vibrational and ESR spectra. The crystal structure of the (2tbpo·H+)2[CuCl4]= complex was determined by three-dimensional X-ray diffraction. The compound crystallizes in the space group P42/n with unit-cell dimensions a = 19.585(2), c = 9.883(1)Å, V = 3790 (1)Å3, Z = 2, Dm = 1.303 (flotation) Dx = 1.302 Mg m-3. The structure was solved by direct methods and refined by blocked full-matrix least-squares to R = 0.053 for 2583 observed reflections. Cu(II) is coordinated to four chlorides in a tetrahedral arrangement. Tribenzylphosphine oxide molecules, related by a centre of inversion, are connected by a short hydrogen bridge. Chemical analysis, electronic and vibrational spectra showed that the bromide compound is similar to the chloride one and can be formulated as (2tbpo·H+)2[CuBr4]=. The position of the dd transition bands, the charge transfer bands, the ESR and the vibrational spectra of both complexes are discussed. The results are compared with analogous complexes cited in the literature. © 1983.

Influência de fatores de meio sobre pesos de animais da raça Canchim

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Estimativas de parâmetros genéticos e proposição de critérios de seleção para pesos na raça Canchim

The objectives of this study were to obtain heritability and genetic, phenotypic and environmental correlation estimates for birth (B), weaning (WW), yearling (YW) and 18 - (EW) and 24 - month (TW) weights, and to propose selection criteria for body weight in Canchim cattle. The data were analyzed by the least-squares method with models that included the fixed effects of herd, year and month of birth, sex of calf and age of cow at calving, and the random effects of sire within herd. The heritability estimates obtained were equal to 0.36 0.06 (BW), 0.47 0.06 (WW), 0.53 0.07 (YW), 0.54 0.08 (EW) and 0.27 0.06 (TW). The genetic correlations were equal to 0.51 (BW and WW), 0.36 (BW and YW), 0.14 (BW and EW), 0.00 (BW and TW), 0.92 (WW and YW), 0.77 (WW and EW), 0.75 (WW and TW), 0.94 (YW and EW), 0.86 (YW and TW) and 0.85 (EW and TW). The phenotypic correlations ranged from 0.19 to 0.72, and the environmental correlations from 0.11 to 0.61. The results showed that, in general, mass selection for weight will result in genetic progress, selection for weight at any age will result in correlated changes at other ages, and EW and TW are good selection criteria for increasing weight in the Canchim breed.

Estimativas de parâmetros genéticos e fenotípicos para características de crescimento até a desmama em bovinos da raça Canchim

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Activation function study for wavelet network

The main purpose of this paper is to investigate theoretically and experimentally the use of family of Polynomial Powers of the Sigmoid (PPS) Function Networks applied in speech signal representation and function approximation. This paper carries out practical investigations in terms of approximation fitness (LSE), time consuming (CPU Time), computational complexity (FLOP) and representation power (Number of Activation Function) for different PPS activation functions. We expected that different activation functions can provide performance variations and further investigations will guide us towards a class of mappings associating the best activation function to solve a class of problems under certain criteria.

Physico-chemical parameter correlations in the [RuCl2(CO)(L)(PPh3)2] complexes (L = N-heterocycles)

Fourteen complexes in the series [RuCl2(CO)(L)(PPh3)2] (where L = N-heterocycles) have been prepared and characterized by IR and NMR spectroscopies, and cyclic voltammetry. A good correlation is found between observed and calculated electrochemical potentials; E1/2 vs pKa or (Gp, σm for a series of similar ligands. It is now reported that the carbonyl stretching frequency, νCO, and the 13C and 31P NMR signals do not correlate well with any of the physico-chemical parameters used (E1/2, Taft's and Hammett's parameters). This behaviour is probably due to the characteristics of the Ru(II) species, which does not transmit the steric and electron donor/acceptor properties of the ligands to the carbonyl group, or because the measurements are not able to detect the effect induced by the changes in the ligand L. Indeed, good correlations are obtained when the measurements directly involve the metal centre, as is the case in the E1/2 measurements. Crystals of o[RuCl2(CO)(4-pic)(PPh3)2] are monoclinic, space group P21/n, a = 12.019(2), b = 13.825(3) and c = 22.253(3) . The structure was solved by the Patterson method and was refined by full-matrix least-squares procedure to R = 0.054 and Rw = 0.055, for 2114 reflections with I > 3σ(I). For L = 2-acetylpyridine and 2-methylimidazole, complexes with formulae [RuCl2(CO)(L)(PPh3)] · L and [RuCl2(CO)(L)2 (PPh3)], respectively, were obtained. © 1998 Elsevier Science Ltd. All rights reserved.

Crystal structures and magnetic properties of CuX2(pdmp)2 complexes (X = Br, Cl)

We report the synthesis and the structural and magnetic characterization of two new compounds: dibromobis-(pdmp)copper(II), CuBr2C22H24N4 (1), and dichlorobis(pdmp)copper(II), CuCl2C22H24N4 (2), where pdmp = 1-phenyl-3,5-dimethylpyrazole. The structures were refined by full-matrix least-squares techniques to R1 = 0.0620 and 0.0777, respectively. Compound 1 belongs to the space group P21/n with a = 8.165(5) Å, b = 10.432(3) Å, c = 13.385(4) Å, β = 100.12(4)̊, and Z = 2. Compound 2 belongs to the space group P21/c with a = 8.379(2) Å, b = 22.630(2) Å, c = 12.256(2) Å, β= 98.43(3)°, and Z = 4. It has the same molecular formula as a compound reported previously but a different crystal structure. Detailed single-crystal EPR measurements were performed for single-crystal samples of 1 and 2 at 9 and 35 GHz and at room temperature. The positions and line widths of the EPR lines were measured as a function of the magnetic field orientation in three orthogonal planes. The data were used to study the electronic properties of the copper ions and to evaluate the exchange interactions between them. Our results are discussed in terms of the electronic pathways for superexchange between copper ions, which are provided by the stacking of pyrazole and phenyl rings of neighboring molecules and by hydrogen-halogen bonds. © 1999 American Chemical Society.