Synthesis of optimization of [11C] Pittsburgh compound B by the captive solvent method

Mestrado em Medicina Nuclear.

Strong and weak Allee effects and chaotic dynamics in Richards' growths

In this paper we define and investigate generalized Richards' growth models with strong and weak Allee effects and no Allee effect. We prove the transition from strong Allee effect to no Allee effect, passing through the weak Allee effect, depending on the implicit conditions, which involve the several parameters considered in the models. New classes of functions describing the existence or not of Allee effect are introduced, a new dynamical approach to Richards' populational growth equation is established. These families of generalized Richards' functions are proportional to the right hand side of the generalized Richards' growth models proposed. Subclasses of strong and weak Allee functions and functions with no Allee effect are characterized. The study of their bifurcation structure is presented in detail, this analysis is done based on the configurations of bifurcation curves and symbolic dynamics techniques. Generically, the dynamics of these functions are classified in the following types: extinction, semi-stability, stability, period doubling, chaos, chaotic semistability and essential extinction. We obtain conditions on the parameter plane for the existence of a weak Allee effect region related to the appearance of cusp points. To support our results, we present fold and flip bifurcations curves and numerical simulations of several bifurcation diagrams.

Hierarchical cluster analysis of groups of individuals : application to business data

3rd SMTDA Conference Proceedings, 11-14 June 2014, Lisbon Portugal.

Economic, environmental and mixed objective functions in non-linear process optimization using simulated annealing and tabu search

Screening of topologies developed by hierarchical heuristic procedures can be carried out by comparing their optimal performance. In this work we will be exploiting mono-objective process optimization using two algorithms, simulated annealing and tabu search, and four different objective functions: two of the net present value type, one of them including environmental costs and two of the global potential impact type. The hydrodealkylation of toluene to produce benzene was used as case study, considering five topologies with different complexities mainly obtained by including or not liquid recycling and heat integration. The performance of the algorithms together with the objective functions was observed, analyzed and discussed from various perspectives: average deviation of results for each algorithm, capacity for producing high purity product, screening of topologies, objective functions robustness in screening of topologies, trade-offs between economic and environmental type objective functions and variability of optimum solutions.

Detection of quasi-periodic processes in complex systems: how do we quantitatively describe their properties?

It has been shown that in reality at least two general scenarios of data structuring are possible: (a) a self-similar (SS) scenario when the measured data form an SS structure and (b) a quasi-periodic (QP) scenario when the repeated (strongly correlated) data form random sequences that are almost periodic with respect to each other. In the second case it becomes possible to describe their behavior and express a part of their randomness quantitatively in terms of the deterministic amplitude–frequency response belonging to the generalized Prony spectrum. This possibility allows us to re-examine the conventional concept of measurements and opens a new way for the description of a wide set of different data. In particular, it concerns different complex systems when the ‘best-fit’ model pretending to be the description of the data measured is absent but the barest necessity of description of these data in terms of the reduced number of quantitative parameters exists. The possibilities of the proposed approach and detection algorithm of the QP processes were demonstrated on actual data: spectroscopic data recorded for pure water and acoustic data for a test hole. The suggested methodology allows revising the accepted classification of different incommensurable and self-affine spatial structures and finding accurate interpretation of the generalized Prony spectroscopy that includes the Fourier spectroscopy as a partial case.

Automatic learning for the classification of chemical reactions and in statistical thermodynamics

This Thesis describes the application of automatic learning methods for a) the classification of organic and metabolic reactions, and b) the mapping of Potential Energy Surfaces(PES). The classification of reactions was approached with two distinct methodologies: a representation of chemical reactions based on NMR data, and a representation of chemical reactions from the reaction equation based on the physico-chemical and topological features of chemical bonds. NMR-based classification of photochemical and enzymatic reactions. Photochemical and metabolic reactions were classified by Kohonen Self-Organizing Maps (Kohonen SOMs) and Random Forests (RFs) taking as input the difference between the 1H NMR spectra of the products and the reactants. The development of such a representation can be applied in automatic analysis of changes in the 1H NMR spectrum of a mixture and their interpretation in terms of the chemical reactions taking place. Examples of possible applications are the monitoring of reaction processes, evaluation of the stability of chemicals, or even the interpretation of metabonomic data. A Kohonen SOM trained with a data set of metabolic reactions catalysed by transferases was able to correctly classify 75% of an independent test set in terms of the EC number subclass. Random Forests improved the correct predictions to 79%. With photochemical reactions classified into 7 groups, an independent test set was classified with 86-93% accuracy. The data set of photochemical reactions was also used to simulate mixtures with two reactions occurring simultaneously. Kohonen SOMs and Feed-Forward Neural Networks (FFNNs) were trained to classify the reactions occurring in a mixture based on the 1H NMR spectra of the products and reactants. Kohonen SOMs allowed the correct assignment of 53-63% of the mixtures (in a test set). Counter-Propagation Neural Networks (CPNNs) gave origin to similar results. The use of supervised learning techniques allowed an improvement in the results. They were improved to 77% of correct assignments when an ensemble of ten FFNNs were used and to 80% when Random Forests were used. This study was performed with NMR data simulated from the molecular structure by the SPINUS program. In the design of one test set, simulated data was combined with experimental data. The results support the proposal of linking databases of chemical reactions to experimental or simulated NMR data for automatic classification of reactions and mixtures of reactions. Genome-scale classification of enzymatic reactions from their reaction equation. The MOLMAP descriptor relies on a Kohonen SOM that defines types of bonds on the basis of their physico-chemical and topological properties. The MOLMAP descriptor of a molecule represents the types of bonds available in that molecule. The MOLMAP descriptor of a reaction is defined as the difference between the MOLMAPs of the products and the reactants, and numerically encodes the pattern of bonds that are broken, changed, and made during a chemical reaction. The automatic perception of chemical similarities between metabolic reactions is required for a variety of applications ranging from the computer validation of classification systems, genome-scale reconstruction (or comparison) of metabolic pathways, to the classification of enzymatic mechanisms. Catalytic functions of proteins are generally described by the EC numbers that are simultaneously employed as identifiers of reactions, enzymes, and enzyme genes, thus linking metabolic and genomic information. Different methods should be available to automatically compare metabolic reactions and for the automatic assignment of EC numbers to reactions still not officially classified. In this study, the genome-scale data set of enzymatic reactions available in the KEGG database was encoded by the MOLMAP descriptors, and was submitted to Kohonen SOMs to compare the resulting map with the official EC number classification, to explore the possibility of predicting EC numbers from the reaction equation, and to assess the internal consistency of the EC classification at the class level. A general agreement with the EC classification was observed, i.e. a relationship between the similarity of MOLMAPs and the similarity of EC numbers. At the same time, MOLMAPs were able to discriminate between EC sub-subclasses. EC numbers could be assigned at the class, subclass, and sub-subclass levels with accuracies up to 92%, 80%, and 70% for independent test sets. The correspondence between chemical similarity of metabolic reactions and their MOLMAP descriptors was applied to the identification of a number of reactions mapped into the same neuron but belonging to different EC classes, which demonstrated the ability of the MOLMAP/SOM approach to verify the internal consistency of classifications in databases of metabolic reactions. RFs were also used to assign the four levels of the EC hierarchy from the reaction equation. EC numbers were correctly assigned in 95%, 90%, 85% and 86% of the cases (for independent test sets) at the class, subclass, sub-subclass and full EC number level,respectively. Experiments for the classification of reactions from the main reactants and products were performed with RFs - EC numbers were assigned at the class, subclass and sub-subclass level with accuracies of 78%, 74% and 63%, respectively. In the course of the experiments with metabolic reactions we suggested that the MOLMAP / SOM concept could be extended to the representation of other levels of metabolic information such as metabolic pathways. Following the MOLMAP idea, the pattern of neurons activated by the reactions of a metabolic pathway is a representation of the reactions involved in that pathway - a descriptor of the metabolic pathway. This reasoning enabled the comparison of different pathways, the automatic classification of pathways, and a classification of organisms based on their biochemical machinery. The three levels of classification (from bonds to metabolic pathways) allowed to map and perceive chemical similarities between metabolic pathways even for pathways of different types of metabolism and pathways that do not share similarities in terms of EC numbers. Mapping of PES by neural networks (NNs). In a first series of experiments, ensembles of Feed-Forward NNs (EnsFFNNs) and Associative Neural Networks (ASNNs) were trained to reproduce PES represented by the Lennard-Jones (LJ) analytical potential function. The accuracy of the method was assessed by comparing the results of molecular dynamics simulations (thermal, structural, and dynamic properties) obtained from the NNs-PES and from the LJ function. The results indicated that for LJ-type potentials, NNs can be trained to generate accurate PES to be used in molecular simulations. EnsFFNNs and ASNNs gave better results than single FFNNs. A remarkable ability of the NNs models to interpolate between distant curves and accurately reproduce potentials to be used in molecular simulations is shown. The purpose of the first study was to systematically analyse the accuracy of different NNs. Our main motivation, however, is reflected in the next study: the mapping of multidimensional PES by NNs to simulate, by Molecular Dynamics or Monte Carlo, the adsorption and self-assembly of solvated organic molecules on noble-metal electrodes. Indeed, for such complex and heterogeneous systems the development of suitable analytical functions that fit quantum mechanical interaction energies is a non-trivial or even impossible task. The data consisted of energy values, from Density Functional Theory (DFT) calculations, at different distances, for several molecular orientations and three electrode adsorption sites. The results indicate that NNs require a data set large enough to cover well the diversity of possible interaction sites, distances, and orientations. NNs trained with such data sets can perform equally well or even better than analytical functions. Therefore, they can be used in molecular simulations, particularly for the ethanol/Au (111) interface which is the case studied in the present Thesis. Once properly trained, the networks are able to produce, as output, any required number of energy points for accurate interpolations.

Formal caregivers of older adults: reflection about their practice

OBJECTIVE To understand the job function of caregivers of older adults and contribute to the debate on the consolidation of this professional practice. METHODOLOGICAL PROCEDURES This is a descriptive, qualitative, and exploratory study. Four focal group sessions were performed in 2011 with 11 elderly companions, formal caregivers of older adults in the Programa Acompanhante de Idosos (Program for Caregivers of Older Adults), Sao Paulo, SP, Southeastern Brazil. These sessions, guided by a semi-structured script, were audio-recorded and fully transcribed. Data were analyzed using the Content Analysis technique, Thematic Modality. RESULTS In view of considering the caregivers of older adults as a new category of workers, it was difficult to define their duties. The elderly companions themselves as well as the care receivers, their families, and the professionals that comprised the team were unclear about their duties. The professional practice of these formal caregivers has been built on the basis of constant discussions and negotiations among them and other team members in Programa Acompanhante de Idosos during daily work. This was achieved via a recognition process of their job functions and by setting apart other workers’ exclusive responsibilities. CONCLUSIONS The delimitation of specific job functions for elderly companions is currently one of the greatest challenges faced by these workers to develop and consolidate their professional role as well as improve Programa Acompanhante de Idosos.

Complex variable positive definite functions

In this paper we develop an appropriate theory of positive definite functions on the complex plane from first principles and show some consequences of positive definiteness for meromorphic functions.

Patterns of Associational Life in Western Europe, 1800-2000

Thesis submitted for assessment with a view to obtaining the degree of Doctor of Political and Social Science of the European University Institute

Integration of e-learning systems with repositories of learning objects

This paper describes a communication model to integrate repositories of programming problems with other e-Learning software components. The motivation for this work comes from the EduJudge project that aims to connect an existing repository of programming problems to learning management systems. When trying to use the existing repositories of learning objects we realized that they are mainly specialized search engines and lack features for integration with other e-Learning systems. With this model we intend to clarify the main features of a programming problem repository, in order to enable the design and development of software components that use it. The two main points of this model are the definition of programming problems as learning objects and the definition of the core functions exposed by the repository. In both cases, this model follows the existing specifications of the IMS standard and proposes extensions to deal with the special requirements of automatic evaluation and grading of programming exercises. In the definition of programming problems as learning objects we introduced a new schema for meta-data. This schema is used to represent meta-data related to automatic evaluation that cannot be conveniently represented using the standard: the type of automatic evaluation; the requirements of the evaluation engine; or the roles of different assets - tests cases, program solutions, etc. In the definition of the core functions we used two different web services flavours - SOAP and REST - and described each function as an operation for each type of interface. We describe also the data types of the arguments of each operation. These data types consist mainly on learning objects and their identifications, but include also usage reports and queries using XQuery.

A New Approach in the Design of Air Stripping Columns for the Treatment of Groundwater Contaminated With Volatile Organic Compounds

Volatile organic compounds are a common source of groundwater contamination that can be easily removed by air stripping in columns with random packing and using a counter-current flow between the phases. This work proposes a new methodology for column design for any type of packing and contaminant which avoids the necessity of an arbitrary chosen diameter. It also avoids the employment of the usual graphical Eckert correlations for pressure drop. The hydraulic features are previously chosen as a project criterion. The design procedure was translated into a convenient algorithm in C++ language. A column was built in order to test the design, the theoretical steady-state and dynamic behaviour. The experiments were conducted using a solution of chloroform in distilled water. The results allowed for a correction in the theoretical global mass transfer coefficient previously estimated by the Onda correlations, which depend on several parameters that are not easy to control in experiments. For best describe the column behaviour in stationary and dynamic conditions, an original mathematical model was developed. It consists in a system of two partial non linear differential equations (distributed parameters). Nevertheless, when flows are steady, the system became linear, although there is not an evident solution in analytical terms. In steady state the resulting ODE can be solved by analytical methods, and in dynamic state the discretization of the PDE by finite differences allows for the overcoming of this difficulty. To estimate the contaminant concentrations in both phases in the column, a numerical algorithm was used. The high number of resulting algebraic equations and the impossibility of generating a recursive procedure did not allow the construction of a generalized programme. But an iterative procedure developed in an electronic worksheet allowed for the simulation. The solution is stable only for similar discretizations values. If different values for time/space discretization parameters are used, the solution easily becomes unstable. The system dynamic behaviour was simulated for the common liquid phase perturbations: step, impulse, rectangular pulse and sinusoidal. The final results do not configure strange or non-predictable behaviours.

Analysis of sandwich beam structures using kriging based higher order models

Functionally graded composite materials can provide continuously varying properties, which distribution can vary according to a specific location within the composite. More frequently, functionally graded materials consider a through thickness variation law, which can be more or less smoother, possessing however an important characteristic which is the continuous properties variation profiles, which eliminate the abrupt stresses discontinuities found on laminated composites. This study aims to analyze the transient dynamic behavior of sandwich structures, having a metallic core and functionally graded outer layers. To this purpose, the properties of the particulate composite metal-ceramic outer layers, are estimated using Mod-Tanaka scheme and the dynamic analyses considers first order and higher order shear deformation theories implemented though kriging finite element method. The transient dynamic response of these structures is carried out through Bossak-Newmark method. The illustrative cases presented in this work, consider the influence of the shape functions interpolation domain, the properties through-thickness distribution, the influence of considering different materials, aspect ratios and boundary conditions. (C) 2014 Elsevier Ltd. All rights reserved.

Multiobjective design of viscoelastic laminated composite sandwich panels

The optimal design of laminated sandwich panels with viscoelastic core is addressed in this paper, with the objective of simultaneously minimizing weight and material cost and maximizing modal damping. The design variables are the number of layers in the laminated sandwich panel, the layer constituent materials and orientation angles and the viscoelastic layer thickness. The problem is solved using the Direct MultiSearch (DMS) solver for multiobjective optimization problems which does not use any derivatives of the objective functions. A finite element model for sandwich plates with transversely compressible viscoelastic core and anisotropic laminated face layers is used. Trade-off Pareto optimal fronts are obtained and the results are analyzed and discussed.

Multiobjective optimization of cold-formed steel columns

The optimal design of cold-formed steel columns is addressed in this paper, with two objectives: maximize the local-global buckling strength and maximize the distortional buckling strength. The design variables of the problem are the angles of orientation of cross-section wall elements the thickness and width of the steel sheet that forms the cross-section are fixed. The elastic local, distortional and global buckling loads are determined using Finite Strip Method (CUFSM) and the strength of cold-formed steel columns (with given length) is calculated using the Direct Strength Method (DSM). The bi-objective optimization problem is solved using the Direct MultiSearch (DMS) method, which does not use any derivatives of the objective functions. Trade-off Pareto optimal fronts are obtained separately for symmetric and anti-symmetric cross-section shapes. The results are analyzed and further discussed, and some interesting conclusions about the individual strengths (local-global and distortional) are found.

Fractional Order Generalized Information

This paper formulates a novel expression for entropy inspired in the properties of Fractional Calculus. The characteristics of the generalized fractional entropy are tested both in standard probability distributions and real world data series. The results reveal that tuning the fractional order allow an high sensitivity to the signal evolution, which is useful in describing the dynamics of complex systems. The concepts are also extended to relative distances and tested with several sets of data, confirming the goodness of the generalization.