QSAR modeling: um novo pacote computacional open source para gerar e validar modelos QSAR

QSAR modeling is a novel computer program developed to generate and validate QSAR or QSPR (quantitative structure- activity or property relationships) models. With QSAR modeling, users can build partial least squares (PLS) regression models, perform variable selection with the ordered predictors selection (OPS) algorithm, and validate models by using y-randomization and leave-N-out cross validation. An additional new feature is outlier detection carried out by simultaneous comparison of sample leverage with the respective Studentized residuals. The program was developed using Java version 6, and runs on any operating system that supports Java Runtime Environment version 6. The use of the program is illustrated. This program is available for download at lqta.iqm.unicamp.br.

Use data from permanent sampling points in growth and yield modeling

This study was carried to evaluate the efficiency of the Bitterlich method in growth and yield modeling of the even-aged Eucalyptus stands. 25 plots were setup in Eucalyptus grandis cropped under a high bole system in the Central Western Region of Minas Gerais, Brazil. The sampling points were setup in the center of each plot. The data of four annual mesurements were colleted and used to adjust the three model types using the age, the site index and the basal area as independent variables. The growths models were fitted for volume and mass of trees. The efficiency of the Bitterlich method was confirmed for generating the data for growth and yield modeling.

MODELING A COMPUTER APPLICATION FOR MANAGEMENT OF MAINTENANCE ACTIVITIES OF UNPAVED ROADS

ABSTRACTThis study presents a contribution to the modeling of a computer application employing a method of serviceability performance for unpaved roads, aiming the management of maintenance/restoration activities of the primary surface layer. The proposed methodology consisted of field inspections during dry (April to September) and rainy (October to March) periods, during which objective evaluations were performed to survey of defects and their densities and degrees of severity. To aid the functional classification of analyzed road sections and the determination of the defect with major influence on the serviceability of these roads, the method of serviceability performance proposed by Silva (2009)was implemented in the Visual Basic for Applications (VBA) language in Microsoft Excel software. With the use of the computer application proposed it was possible to identify among the defects analyzed in field, through the index of serviceability of the sampling unit per defect type (ISUdef), which one had the greatest influence on determining the relative serviceability index per road section (IST). The results allow us to conclude that the computer application Road achieved satisfactory results, since the objective evaluation criteria applied to road sections denotes consistency regarding their serviceability.

ALLOMETRIC MODELS FOR ESTIMATING ABOVEGROUND BIOMASS AND BIOMASS ALLOCATION OF CAPIXINGUI TREES (Croton floribundus Spreng.) IN AN AGRISILVICULTURAL SYSTEM

ABSTRACT The objective of this study was to select allometric models to estimate total and pooled aboveground biomass of 4.5-year-old capixingui trees established in an agrisilvicultural system. Aboveground biomass distribution of capixingui was also evaluated. Single- (diameter at breast height [DBH] or crown diameter or stem diameter as the independent variable) and double-entry (DBH or crown diameter or stem diameter and total height as independent variables) models were studied. The estimated total biomass was 17.3 t.ha-1, corresponding to 86.6 kg per tree. All models showed a good fit to the data (R2ad > 0.85) for bole, branches, and total biomass. DBH-based models presented the best residual distribution. Model lnW = b0 + b1* lnDBH can be recommended for aboveground biomass estimation. Lower coefficients were obtained for leaves (R2ad > 82%). Biomass distribution followed the order: bole>branches>leaves. Bole biomass percentage decreased with increasing DBH of the trees, whereas branch biomass increased.

A decision support system for cost determination in grain storage facility operations

Many research works have being carried out on analyzing grain storage facility costs; however a few of them had taken into account the analysis of factors associated to all pre-processing and storage steps. The objective of this work was to develop a decision support system for determining the grain storage facility costs and utilization fees in grain storage facilities. The data of a CONAB storage facility located in Ponta Grossa - PR, Brazil, was used as input of the system developed to analyze its specific characteristics, such as amount of product received and stored throughout the year, hourly capacity of drying, cleaning, and receiving, and dispatch. By applying the decision support system, it was observed that the reception and expedition costs were exponentially reduced as the turnover rate of the storage increased. The cleaning and drying costs increased linearly with grain initial moisture. The storage cost increased exponentially as the occupancy rate of the storage facility decreased.

Warning system based on theoretical-experimental study of dispersion of soluble pollutants in rivers

Information about capacity of transport and dispersion of soluble pollutants in natural streams are important in the management of water resources, especially in planning preventive measures to minimize the problems caused by accidental or intentional waste, in public health and economic activities that depend on the use of water. Considering this importance, this study aimed to develop a warning system for rivers, based on experimental techniques using tracers and analytical equations of one-dimensional transport of soluble pollutants conservative, to subsidizing the decision-making in the management of water resources. The system was development in JAVA programming language and MySQL database can predict the travel time of pollutants clouds from a point of eviction and graphically displays the temporal distribution of concentrations of passage clouds, in a particular location, downstream from the point of its launch.

Modeling, optimizing and simulating robot calibration with accuracy improvement

This work describes techniques for modeling, optimizing and simulating calibration processes of robots using off-line programming. The identification of geometric parameters of the nominal kinematic model is optimized using techniques of numerical optimization of the mathematical model. The simulation of the actual robot and the measurement system is achieved by introducing random errors representing their physical behavior and its statistical repeatability. An evaluation of the corrected nominal kinematic model brings about a clear perception of the influence of distinct variables involved in the process for a suitable planning, and indicates a considerable accuracy improvement when the optimized model is compared to the non-optimized one.

Algorithm to determine the intersection curves between bezier surfaces by the solution of multivariable polynomial system and the differential marching method

The determination of the intersection curve between Bézier Surfaces may be seen as the composition of two separated problems: determining initial points and tracing the intersection curve from these points. The Bézier Surface is represented by a parametric function (polynomial with two variables) that maps a point in the tridimensional space from the bidimensional parametric space. In this article, it is proposed an algorithm to determine the initial points of the intersection curve of Bézier Surfaces, based on the solution of polynomial systems with the Projected Polyhedral Method, followed by a method for tracing the intersection curves (Marching Method with differential equations). In order to allow the use of the Projected Polyhedral Method, the equations of the system must be represented in terms of the Bernstein basis, and towards this goal it is proposed a robust and reliable algorithm to exactly transform a multivariable polynomial in terms of power basis to a polynomial written in terms of Bernstein basis .

Covalidation of Integral Transforms and Method of Lines in Nonlinear Convection-Diffusion with Mathematica

The Mathematica system (version 4.0) is employed in the solution of nonlinear difusion and convection-difusion problems, formulated as transient one-dimensional partial diferential equations with potential dependent equation coefficients. The Generalized Integral Transform Technique (GITT) is first implemented for the hybrid numerical-analytical solution of such classes of problems, through the symbolic integral transformation and elimination of the space variable, followed by the utilization of the built-in Mathematica function NDSolve for handling the resulting transformed ODE system. This approach ofers an error-controlled final numerical solution, through the simultaneous control of local errors in this reliable ODE's solver and of the proposed eigenfunction expansion truncation order. For covalidation purposes, the same built-in function NDSolve is employed in the direct solution of these partial diferential equations, as made possible by the algorithms implemented in Mathematica (versions 3.0 and up), based on application of the method of lines. Various numerical experiments are performed and relative merits of each approach are critically pointed out.

Estimating Attractor Dimension on the Nonlinear Pendulum Time Series

Chaotic dynamical systems exhibit trajectories in their phase space that converges to a strange attractor. The strangeness of the chaotic attractor is associated with its dimension in which instance it is described by a noninteger dimension. This contribution presents an overview of the main definitions of dimension discussing their evaluation from time series employing the correlation and the generalized dimension. The investigation is applied to the nonlinear pendulum where signals are generated by numerical integration of the mathematical model, selecting a single variable of the system as a time series. In order to simulate experimental data sets, a random noise is introduced in the time series. State space reconstruction and the determination of attractor dimensions are carried out regarding periodic and chaotic signals. Results obtained from time series analyses are compared with a reference value obtained from the analysis of mathematical model, estimating noise sensitivity. This procedure allows one to identify the best techniques to be applied in the analysis of experimental data.

An Investigation into Mechanisms of Loss of Safe Basins in a 2 D.O.F. Nonlinear Oscillator

In this work we consider the transient stability of coupled motions of a 2 D.O.F. nonlinear oscillator that can represent, for example, the motions of a sea vessel under the action of trains of regular lateral waves. Instability is studied as the escape of the system from a safe potential well. The set of initial conditions in phase space that lead to acceptable motions constitutes its safe basin. We investigate the evolution of these safe basins under variation of parameters such as frequency and amplitude of waves, and an internal tuning parameter. Complex nonlinear phenomena are known to play an important role in determining the loss of safe basins as, say, wave amplitude is increased. We therefore investigate those processes, and attempt to classify them in terms of their speed relative to changes in parameter values. "Mechanism basins" are produced depicting regions of parameter space in which rapid or slow losses of safe basin are observed. We propose that a comprehensive understanding of mechanisms of loss of safe basins can be a valuable tool in assessing stability properties of these systems, and we give a conceptual view of how such information could be used.

Proposal of methodology for the modeling and control of manipulators

Industrial applications demand that robots operate in agreement with the position and orientation of their end effector. It is necessary to solve the kinematics inverse problem. This allows the displacement of the joints of the manipulator to be determined, to accomplish a given objective. Complete studies of dynamical control of joint robotics are also necessary. Initially, this article focuses on the implementation of numerical algorithms for the solution of the kinematics inverse problem and the modeling and simulation of dynamic systems. This is done using real time implementation. The modeling and simulation of dynamic systems are performed emphasizing off-line programming. In sequence, a complete study of the control strategies is carried out through the study of several elements of a robotic joint, such as: DC motor, inertia, and gearbox. Finally a trajectory generator, used as input for a generic group of joints, is developed and a proposal of the controller's implementation of joints, using EPLD development system, is presented.

Application of the center manifold theory to the study of slewing flexible Non-ideal structures with nonlinear curvature: a case study

In this paper is Analyzed the local dynamical behavior of a slewing flexible structure considering nonlinear curvature. The dynamics of the original (nonlinear) governing equations of motion are reduced to the center manifold in the neighborhood of an equilibrium solution with the purpose of locally study the stability of the system. In this critical point, a Hopf bifurcation occurs. In this region, one can find values for the control parameter (structural damping coefficient) where the system is unstable and values where the system stability is assured (periodic motion). This local analysis of the system reduced to the center manifold assures the stable / unstable behavior of the original system around a known solution.

Linear and nonlinear analysis of heart rate variability in healthy subjects and after acute myocardial infarction in patients

The objectives of this study were to evaluate and compare the use of linear and nonlinear methods for analysis of heart rate variability (HRV) in healthy subjects and in patients after acute myocardial infarction (AMI). Heart rate (HR) was recorded for 15 min in the supine position in 10 patients with AMI taking β-blockers (aged 57 ± 9 years) and in 11 healthy subjects (aged 53 ± 4 years). HRV was analyzed in the time domain (RMSSD and RMSM), the frequency domain using low- and high-frequency bands in normalized units (nu; LFnu and HFnu) and the LF/HF ratio and approximate entropy (ApEn) were determined. There was a correlation (P < 0.05) of RMSSD, RMSM, LFnu, HFnu, and the LF/HF ratio index with the ApEn of the AMI group on the 2nd (r = 0.87, 0.65, 0.72, 0.72, and 0.64) and 7th day (r = 0.88, 0.70, 0.69, 0.69, and 0.87) and of the healthy group (r = 0.63, 0.71, 0.63, 0.63, and 0.74), respectively. The median HRV indexes of the AMI group on the 2nd and 7th day differed from the healthy group (P < 0.05): RMSSD = 10.37, 19.95, 24.81; RMSM = 23.47, 31.96, 43.79; LFnu = 0.79, 0.79, 0.62; HFnu = 0.20, 0.20, 0.37; LF/HF ratio = 3.87, 3.94, 1.65; ApEn = 1.01, 1.24, 1.31, respectively. There was agreement between the methods, suggesting that these have the same power to evaluate autonomic modulation of HR in both AMI patients and healthy subjects. AMI contributed to a reduction in cardiac signal irregularity, higher sympathetic modulation and lower vagal modulation.

HIGH PRESSURE VAPOR-LIQUID EQUILIBRIA OF PALM FATTY ACIDS DISTILLATES-CARBON DIOXIDE SYSTEM

Vapor-Liquid equilibria of palm fatty acids distillates/carbon dioxide system has been investigated experimentally at temperatures of 333, 353, and 373 K and pressures of 20, 23, 26, and 29 MPa using the static method. Experimental data for the quasi-binary system palm fatty acids distillates/carbon dioxide has been correlated with Redlich-Kwong-Aspen equation of state. Modeling shows good agreement with experimental data. Selectivity obtained indicates that supercritical carbon dioxide is a reasonable solvent for separating saturated (palmitic acid) and unsaturated (oleic+linoleic acids) fatty acids from palm fatty acids distillates in a continuous multistage countercurrent column.