Prediction of cassava starch edible film properties by chemometric analysis of infrared spectra

Cassava starch has been shown to make transparent and colorless flexible films without any previous chemical treatment. The functional properties of edible films are influenced by starch properties, including chain conformation, molecular bonding, crystallinity, and water content. Fourier-transform infrared (FTIR) spectroscopy in combination with attenuated total reflectance (ATR) has been applied for the elucidation of the structure and conformation of carbohydrates. This technique associated with chemometric data processing could indicate the relationship between the structural parameters and the functional properties of cassava starch-based edible films. Successful prediction of the functional properties values of the starch-based films was achieved by partial least squares regression data. The results showed that presence of the hydroxyl group on carbon 6 of the cyclic part of glucose is directly correlated with the functional properties of cassava starch films.

The application of interpolating MLS approximations to the analysis of MHD flows

The element-free Galerkin method (EFGM) is a very attractive technique for solutions of partial differential equations, since it makes use of nodal point configurations which do not require a mesh. Therefore, it differs from FEM-like approaches by avoiding the need of meshing, a very demanding task for complicated geometry problems. However, the imposition of boundary conditions is not straightforward, since the EFGM is based on moving-least-squares (MLS) approximations which are not necessarily interpolants. This feature requires, for instance, the introduction of modified functionals with additional unknown parameters such as Lagrange multipliers, a serious drawback which leads to poor conditionings of the matrix equations. In this paper, an interpolatory formulation for MLS approximants is presented: it allows the direct introduction of boundary conditions, reducing the processing time and improving the condition numbers. The formulation is applied to the study of two-dimensional magnetohydrodynamic flow problems, and the computed results confirm the accuracy and correctness of the proposed formulation. (C) 2002 Elsevier B.V. All rights reserved.

The STATFLUX code: a statistical method for calculation of flow and set of parameters, based on the Multiple-Compartment Biokinetical Model

The code STATFLUX, implementing a new and simple statistical procedure for the calculation of transfer coefficients in radionuclide transport to animals and plants, is proposed. The method is based on the general multiple-compartment model, which uses a system of linear equations involving geometrical volume considerations. Flow parameters were estimated by employing two different least-squares procedures: Derivative and Gauss-Marquardt methods, with the available experimental data of radionuclide concentrations as the input functions of time. The solution of the inverse problem, which relates a given set of flow parameter with the time evolution of concentration functions, is achieved via a Monte Carlo Simulation procedure.Program summaryTitle of program: STATFLUXCatalogue identifier: ADYS_v1_0Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADYS_v1_0Program obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandLicensing provisions: noneComputer for which the program is designed and others on which it has been tested: Micro-computer with Intel Pentium III, 3.0 GHzInstallation: Laboratory of Linear Accelerator, Department of Experimental Physics, University of São Paulo, BrazilOperating system: Windows 2000 and Windows XPProgramming language used: Fortran-77 as implemented in Microsoft Fortran 4.0. NOTE: Microsoft Fortran includes non-standard features which are used in this program. Standard Fortran compilers such as, g77, f77, ifort and NAG95, are not able to compile the code and therefore it has not been possible for the CPC Program Library to test the program.Memory, required to execute with typical data: 8 Mbytes of RAM memory and 100 MB of Hard disk memoryNo. of bits in a word: 16No. of lines in distributed program, including test data, etc.: 6912No. of bytes in distributed Program, including test data, etc.: 229 541Distribution format: tar.gzNature of the physical problem: the investigation of transport mechanisms for radioactive substances, through environmental pathways, is very important for radiological protection of populations. One such pathway, associated with the food chain, is the grass-animal-man sequence. The distribution of trace elements in humans and laboratory animals has been intensively studied over the past 60 years [R.C. Pendlenton, C.W. Mays, R.D. Lloyd, A.L. Brooks, Differential accumulation of iodine-131 from local fallout in people and milk, Health Phys. 9 (1963) 1253-1262]. In addition, investigations on the incidence of cancer in humans, and a possible causal relationship to radioactive fallout, have been undertaken [E.S. Weiss, M.L. Rallison, W.T. London, W.T. Carlyle Thompson, Thyroid nodularity in southwestern Utah school children exposed to fallout radiation, Amer. J. Public Health 61 (1971) 241-249; M.L. Rallison, B.M. Dobyns, F.R. Keating, J.E. Rall, F.H. Tyler, Thyroid diseases in children, Amer. J. Med. 56 (1974) 457-463; J.L. Lyon, M.R. Klauber, J.W. Gardner, K.S. Udall, Childhood leukemia associated with fallout from nuclear testing, N. Engl. J. Med. 300 (1979) 397-402]. From the pathways of entry of radionuclides in the human (or animal) body, ingestion is the most important because it is closely related to life-long alimentary (or dietary) habits. Those radionuclides which are able to enter the living cells by either metabolic or other processes give rise to localized doses which can be very high. The evaluation of these internally localized doses is of paramount importance for the assessment of radiobiological risks and radiological protection. The time behavior of trace concentration in organs is the principal input for prediction of internal doses after acute or chronic exposure. The General Multiple-Compartment Model (GMCM) is the powerful and more accepted method for biokinetical studies, which allows the calculation of concentration of trace elements in organs as a function of time, when the flow parameters of the model are known. However, few biokinetics data exist in the literature, and the determination of flow and transfer parameters by statistical fitting for each system is an open problem.Restriction on the complexity of the problem: This version of the code works with the constant volume approximation, which is valid for many situations where the biological half-live of a trace is lower than the volume rise time. Another restriction is related to the central flux model. The model considered in the code assumes that exist one central compartment (e.g., blood), that connect the flow with all compartments, and the flow between other compartments is not included.Typical running time: Depends on the choice for calculations. Using the Derivative Method the time is very short (a few minutes) for any number of compartments considered. When the Gauss-Marquardt iterative method is used the calculation time can be approximately 5-6 hours when similar to 15 compartments are considered. (C) 2006 Elsevier B.V. All rights reserved.

Excited state dynamics of the Ho3+ ions in holmium singly doped and holmium, praseodymium-codoped fluoride glasses

The deactivation of the two lowest excited states of Ho3+ was investigated in Ho3+ singly doped and Ho3+, Pr3+-codoped fluoride (ZBLAN) glasses. We establish that 0.1-0.3 mol % Pr3+ can efficiently deactivate the first excited (I-5(7)) state of Ho3+ while causing a small reduction of similar to 40% of the initial population of the second excited (I-5(6)) state. The net effect introduced by the Pr3+ ion deactivation of the Ho3+ ion is the fast recovery of the ground state of Ho3+. The Burshstein model parameters relevant to the Ho3+-> Pr3+ energy transfer processes were determined using a least squares fit to the measured luminescence decay. The energy transfer upconversion and cross relaxation parameters for 1948, 1151, and 532 nm excitations of singly Ho3+-doped ZBLAN were determined. Using the energy transfer rate parameters we determine from the measured luminescence, a rate equation model for 650 nm excitation of Ho3+-doped and Ho3+, Pr3+-doped ZBLAN glasses was developed. The rate equations were solved numerically and the population inversion between the I-5(6) and the I-5(7) excited states of Ho3+ was calculated to examine the beneficial effects on the gain associated with Pr3+ codoping. (c) 2007 American Institute of Physics.

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.

The effect of mold temperature on castability of CPTi and Ti-6Al-4V castings into phosphate bonded investment materials

Objective. The aim of this study was to evaluate the castability of CP titanium and Ti-6Al-4V alloy castings into Rematitan Plus investment at three different mold temperatures.Methods. A nylon mesh pattern (20 mm with 64 squares and wire of 0.7 mm in diameter) was used for the castability testing. Initially, an image of the wax pattern was obtained by means of a digital camera and the total extension of filaments (mm) was then measured, using the Leica Qwin image analysis system. The mesh sprued was placed in the Rematitan Plus investment material and the castings were made in a Discovery Plasma machine at three different mold temperatures: 430 degrees C (control group), 480 degrees C or 530'C. Ten castings were made for each temperature. The images of the castings were analyzed (Leica Qwin) and the castability index determined by the number of the completely cast segments as a percentage of the wax pattern. Data were analyzed by two-way ANOVA and Tukey's multiple comparison test (a = 0.05) using materials and temperatures as discriminating variables.Results. The Ti-6Al-4V alloy (60.86%) presented a better castability index than CP Ti (48.44%) (p < 0.000001). For CP Ti, the temperature of 530 degrees C (23.96%) presented better castability than at other temperatures, 480 degrees C (14.66%) and 430 degrees C (12.54%), with no difference between them (p < 0.001). For Ti-6Al-4V alloy, there was a statistically significant difference among the three temperatures: 530 degrees C (28.36%) > 480 degrees C (19.66%) > 430 degrees C (15.97%) (p < 0.002).Significance. Within the limitations of this study, the increase in the mold temperature of the Rematitan Plus investment resulted in a better castability index for both materials, and Ti-6Al-4V presented a better castability index than CP Ti. (c) 2005 Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

Species distribution of the Halophilous-psamophilous community along the coast of the Espirito-Santo state

The purpose of the present work was the study of the composition and distribution of the species in halophilous-psamophilous communities, utilizing the square method in 10 beaches of the Espirito Santo coast. The data of presence and cover of each species for the calculation of frequency and dominance, respectively, were obtained from twenty contiguous square of each of five 20 meters samplings, in a total of one hundred squares for each beach. Mariscus pedunculatus, Panicum racemosum, Ipomoea pes-caprae, I. littoralis and Blutaparon portulacoides were the most dominant species in the analyzed beaches.

Simple orbit determination using GPS based on a least-squares algorithm employing sequential givens rotations

A low-cost computer procedure to determine the orbit of an artificial satellite by using short arc data from an onboard GPS receiver is proposed. Pseudoranges are used as measurements to estimate the orbit via recursive least squares method. The algorithm applies orthogonal Givens rotations for solving recursive and sequential orbit determination problems. To assess the procedure, it was applied to the TOPEX/POSEIDON satellite for data batches of one orbital period (approximately two hours), and force modelling, due to the full JGM-2 gravity field model, was considered. When compared with the reference Precision Orbit Ephemeris (POE) of JPL/NASA, the results have indicated that precision better than 9 m is easily obtained, even when short batches of data are used. Copyright (c) 2007.

A partial least squares regression study with antioxidant flavonoid compounds

The quantitative structure-activity relationship of a set of 19 flavonoid compounds presenting antioxidant activity was studied by means of PLS (Partial Least Squares) regression. The optimization of the structures and calculation of electronic properties were done by using the semiempirical method AMI. A reliable model (r(2) = 0.806 and q(2) = 0.730) was obtained and from this model it was possible to consider some aspects of the structure of the flavonoid compounds studied that are related with their free radical scavenging ability. The quality of the PLS model obtained in this work indicates that it can be used in order to design new flavonoid compounds that present ability to scavenge free radicals.

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.

The Yang-Lee zeros of the 1D Blume-Capel model on connected and non-connected rings

We carry out a numerical and analytic analysis of the Yang-Lee zeros of the ID Blume-Capel model with periodic boundary conditions and its generalization on Feynman diagrams for which we include sums over all connected and nonconnected rings for a given number of spins. In both cases, for a specific range of the parameters, the zeros originally on the unit circle are shown to depart from it as we increase the temperature beyond some limit. The curve of zeros can bifurcate- and become two disjoint arcs as in the 2D case. We also show that in the thermodynamic limit the zeros of both Blume-Capel models on the static (connected ring) and on the dynamical (Feynman diagrams) lattice tend to overlap. In the special case of the 1D Ising model on Feynman diagrams we can prove for arbitrary number of spins that the Yang-Lee zeros must be on the unit circle. The proof is based on a property of the zeros of Legendre polynomials.

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.

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

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

Genetic Algorithms (Binary and Real Codes) for the Optimisation of a Fermentation Process for Butanol Production

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