A few what-ifs on using statistical analysis of stochastic simulation runs to extract timeliness properties

Modern real-time systems, with a more flexible and adaptive nature, demand approaches for timeliness evaluation based on probabilistic measures of meeting deadlines. In this context, simulation can emerge as an adequate solution to understand and analyze the timing behaviour of actual systems. However, care must be taken with the obtained outputs under the penalty of obtaining results with lack of credibility. Particularly important is to consider that we are more interested in values from the tail of a probability distribution (near worst-case probabilities), instead of deriving confidence on mean values. We approach this subject by considering the random nature of simulation output data. We will start by discussing well known approaches for estimating distributions out of simulation output, and the confidence which can be applied to its mean values. This is the basis for a discussion on the applicability of such approaches to derive confidence on the tail of distributions, where the worst-case is expected to be.

Effect of eliminating chronic diseases among elderly individuals

OBJECTIVE: To determine whether the elimination of certain chronic diseases is capable of leading to the compression of morbidity among elderly individuals.METHODS: A population-based, cross-sectional study was carried out with official data for the city of Sao Paulo, Southeastern Brazil in 2000 and data from the SABE (Health, Wellbeing and Ageing) study. Sullivan's method was used to calculate disability-free life expectancy. Cause-deleted life tables were used to calculate the probabilities of death and disabilities with the elimination of health conditions.RESULTS: The largest gains in disability-free life expectancy, with the elimination of chronic illness, occurred in the female gender. Among individuals of a more advanced age, gains in disability-free life expectancy occurred as result of a relative compression of morbidity. Among men aged 75 years, all conditions studied, except heart disease and systemic arterial pressure, led to an absolute expansion of morbidity and, at the same time, to a relative compression of morbidity upon being eliminated.CONCLUSIONS: The elimination of chronic diseases in the elderly could lead to the compression of morbidity in elderly men and women.

Synthesis, characterization and reactivity of new cobalt, palladium and nickel complexes bearing α-diimines and P, O ligands

This work describes the synthesis and characterization of a series of new α-diimine and P,O, β-keto and acetamide phosphines ligands, and their complexation to Ni(II), Co(II),Co(III) and Pd(II) to obtain a series of new compounds aiming to study their structural characteristics and to test their catalytic activity. All the compounds synthesized were characterized by the usual spectroscopic and spectrometric techniques: Elemental Analysis, MALDI-TOF-MS spectrometry, IR, UV-vis, 1H, 13C and 31P NMR spectroscopies. Some of the paramagnetic compounds were also characterized by EPR. For the majority of the compounds it was possible to solve their solid state structure by single crystal X-ray diffraction. Tests for olefin polymerization were performed in order to determine the catalytic activity of the Co(II) complexes. Chapter I presents a brief introduction to homogenous catalysis, highlighting the reactions catalyzed by the type of compounds described in this thesis, namely olefin polymerization and oligomerization and reactions catalyzed by the complexes bearing α-diimines and P,O type ligands. Chapter II is dedicated to the description of the synthesis of new α-diimines cobalt (II) complexes, of general formula [CoX2(α-diimine)], where X = Cl or I and the α-diimines are bis(aryl)acenaphthenequinonediimine) (Ar-BIAN) and 1,4-diaryl-2,3-dimethyl-1,4-diaza-1,3-butadiene (Ar-DAB). Structures solved by single crystal X-ray diffraction were obtained for all the described complexes. For some of the compounds, X-band EPR measurements were performed on polycrystalline samples, showing a high-spin Co(II) (S = 3/2) ion, in a distorted axial environment. EPR single crystal experiments on two of the compounds allowed us to determine the g tensor orientation in the molecular structure. In Chapter III we continue with the synthesis and characterization of more cobalt (II)complexes bearing α-diimines of general formula [CoX2(α-diimine)], with X = Cl or I and α-diimines are bis(aryl)acenaphthenequinonediimine) (Ar-BIAN) and 1,4-diaryl-2,3-dimethyl- 1,4-diaza-1,3-butadiene (Ar-DAB). The structures of three of the new compounds synthesized were determined by single crystal X-ray diffraction. A NMR paramagnetic characterization of all the compounds described is presented. Ethylene polymerization tests were done to determine the catalytic activity of several of the Co(II) complexes described in Chapter II and III and their results are shown. In Chapter IV a new rigid bidentate ligand, bis(1-naphthylimino)acenaphthene, and its complexes with Zn(II) and Pd(II), were synthesized. Both the ligand and its complexes show syn and anti isomers. Structures of the ligand and the anti isomer of the Pd(II) complex were solved by single crystal X-ray diffraction. All the compounds were characterized by elemental analysis, MALDI-TOF-MS spectrometry, and by IR, UV-vis, 1H, 13C, 1H-1H COSY, 1H-13C HSQC, 1H-13C HSQC-TOCSY and 1H-1H NOESY NMR when necessary. DFT studies showed that both conformers of [PdCl2(BIAN)] are isoenergetics and can be obtain experimentally. However, we can predict that the isomerization process is not available in square-planar complex, but is possible for the free ligand. The molecular geometry is very similar in both isomers, and only different orientations for naphthyl groups can be expected. Chapter V describes the synthesis of new P, O type ligands, β-keto phosphine, R2PCH2C(O)Ph, and acetamide phosphine R2PNHC(O)Me, as well as a series of new cobalt(III) complexes namely [(η5-C5H5)CoI2{Ph2PCH2C(O)Ph}], and [(η5- C5H5)CoI2{Ph2PNHC(O)Me}]. Treating these Co(III) compounds with an excess of Et3N, resulted in complexes η2-phosphinoenolate [(η5-C5H5)CoI{Ph2PCH…C(…O)Ph}] and η2- acetamide phosphine [(η5-C5H5)CoI{Ph2PN…C(…O)Me}]. Nickel (II) complexes were also obtained: cis-[Ni(Ph2PN…C(…O)Me)2] and cis-[Ni((i-Pr)2PN…C(…O)Me)2]. Their geometry and isomerism were discussed. Seven structures of the compounds described in this chapter were determined by single crystal X-ray diffraction. The general conclusions of this work can be found in Chapter VI.

HIV risk practices by female sex workers according to workplace

OBJECTIVE To investigate differences in HIV infection- related risk practices by Female Sex Workers according to workplace and the effects of homophily on estimating HIV prevalence. METHODS Data from 2,523 women, recruited using Respondent-Driven Sampling, were used for the study carried out in 10 Brazilian cities in 2008-2009. The study included female sex workers aged 18 and over. The questionnaire was completed by the subjects and included questions on characteristics of professional activity, sexual practices, use of drugs, HIV testing, and access to health services. HIV quick tests were conducted. The participants were classified in two groups according to place of work: on the street or indoor venues, like nightclubs and saunas. To compare variable distributions by place of work, we used Chi-square homogeneity tests, taking into consideration unequal selection probabilities as well as the structure of dependence between observations. We tested the effect of homophily by workplace on estimated HIV prevalence. RESULTS The highest HIV risk practices were associated with: working on the streets, lower socioeconomic status, low regular smear test coverage, higher levels of crack use and higher levels of syphilis serological scars as well as higher prevalence of HIV infection. The effect of homophily was higher among sex workers in indoor venues. However, it did not affect the estimated prevalence of HIV, even after using a post-stratification by workplace procedure. CONCLUSIONS The findings suggest that strategies should focus on extending access to, and utilization of, health services. Prevention policies should be specifically aimed at street workers. Regarding the application of Respondent-Driven Sampling, the sample should be sufficient to estimate transition probabilities, as the network develops more quickly among sex workers in indoor venues.

Periplasmic nitrate reductases: structural and spectroscopic studies

Dissertação apresentada para obtenção do grau de Doutor em Bioquímica, especialidade Bioquímica-Física, pela Faculdade de Ciências e Tecnologia da Universidade Nova de Lisboa

The solvation and electrochemical behaviour of Copper acetylacetonate complexes in ionic liquids

The behavior of copper(II) complexes of pentane-2,4-dione and 1,1,1,5,5,5-hexafluoro-2,4-pentanedione, [Cu(acac)(2) (1) and [Cu(HFacac)(2)(H2O)] (2), in ionic liquids and molecular organic solvents, was studied by spectroscopic and electrochemical techniques. The electron paramagnetic resonance characterization (EPR) showed well-resolved spectra in most solvents. In general the EPR spectra of [Cu(acac)(2)] show higher g(z) values and lower hyperfine coupling constants, A(z), in ionic liquids than in organic solvents, in agreement with longer Cu-O bond lengths and higher electron charge in the copper ion in the ionic liquids, suggesting coordination of the ionic liquid anions. For [Cu(HFacac)(2)(H2O)] the opposite was observed suggesting that in ionic liquids there is no coordination of the anions and that the complex is tetrahedrically distorted. The redox properties of the Cu(II) complexes were investigated by cyclic voltammetry (CV) at a Pt electrode (d = 1 mm), in bmimBF(4) and bmimNTf(2) ionic liquids and, for comparative purposes, in neat organic solvents. The neutral copper(II) complexes undergo irreversible reductions to Cu(I) and Cu(0) species in both ILs and common organic solvents (CH2Cl2 or acetonitrile), but, in ILs, they are usually more easier to reduce (less cathodic reduction potential) than in the organic solvents. Moreover, 1 and 2 are easier to reduce in bmimNTf(2) than in bmimBF(4) ionic liquid. (C) 2013 Elsevier B.V. All rights reserved.

Severity of malocclusion in adolescents: populational-based study in the north of Minas Gerais, Brazil

ABSTRACT OBJECTIVE To identify the factors associated with severity of malocclusion in a population of adolescents. METHODS In this cross-sectional population-based study, the sample size (n = 761) was calculated considering a prevalence of malocclusion of 50.0%, with a 95% confidence level and a 5.0% precision level. The study adopted correction for the effect of delineation (deff = 2), and a 20.0% increase to offset losses and refusals. Multistage probability cluster sampling was adopted. Trained and calibrated professionals performed the intraoral examinations and interviews in households. The dependent variable (severity of malocclusion) was assessed using the Dental Aesthetic Index (DAI). The independent variables were grouped into five blocks: demographic characteristics, socioeconomic condition, use of dental services, health-related behavior and oral health subjective conditions. The ordinal logistic regression model was used to identify the factors associated with severity of malocclusion. RESULTS We interviewed and examined 736 adolescents (91.5% response rate), 69.9% of whom showed no abnormalities or slight malocclusion. Defined malocclusion was observed in 17.8% of the adolescents, being severe or very severe in 12.6%, with pressing or essential need of orthodontic treatment. The probabilities of greater severity of malocclusion were higher among adolescents who self-reported as black, indigenous, pardo or yellow, with lower per capita income, having harmful oral habits, negative perception of their appearance and perception of social relationship affected by oral health. CONCLUSIONS Severe or very severe malocclusion was more prevalent among socially disadvantaged adolescents, with reported harmful habits and perception of compromised esthetics and social relationships. Given that malocclusion can interfere with the self-esteem of adolescents, it is essential to improve public policy for the inclusion of orthodontic treatment among health care provided to this segment of the population, particularly among those of lower socioeconomic status.

QED and relativistic corrections in superheavy elements

In this paper we review the different relativistic and QED contributions to energies, ionic radii, transition probabilities and Landé g-factors in super-heavy elements, with the help of the MultiConfiguration Dirac-Fock method (MCDF). The effects of taking into account the Breit interaction to all orders by including it in the self-consistent field process are demonstrated. State of the art radiative corrections are included in the calculation and discussed. We also study the non-relativistic limit of MCDF calculation and find that the non-relativistic offset can be unexpectedly large.

Production and decay of Sulphur excited species in a ECRIS plasma

The most important processes for the creation of S12+ to S14+ ions excited states from the ground configurations of S9+ to S14+ ions in an electron cyclotron resonance ion source, leading to the emission of K X-ray lines, are studied. Theoretical values for inner-shell excitation and ionization cross sections, including double KL and triple KLL ionization, transition probabilities and energies for the deexcitation processes, are calculated in the framework of the multi-configuration Dirac-Fock method. With reasonable assumptions about the electron energy distribution, a theoretical K$\alpha$ X-ray spectrum is obtained, which is compared to recent experimental data.

Synthesis and structural characterization of new Piano-stool Ruthenium(II) complexes bearing 1-Butylimidazole heteroaromatic ligand

New cationic ruthenium(II) complexes with the formula [Ru(eta(5)-C5H5)(LL)(1-BuIm)] [Z], with (LL) = 2PPh(3) or DPPE, and Z = CF3SO3-, PF6-, BPh4-, have been synthesized and fully characterized. Spectroscopic and electrochemical studies revealed that the electronic properties of the coordinated 1-butylimidazole were clearly influenced by the nature of the phosphane coligands (LL) and also by the different counter ions. The solid state structures of the six complexes determined by X-ray crystallographic studies, confirmed the expected distorted three-legged piano stool structure. However the geometry of the 1-butylimidazole ligand was found considerably different in all six compounds, being governed by the stereochemistry of the mono and bidentate coligands (PPh3 or DPPE).

How human schematization and systematic errors take effect on sketch map formalizations

Dissertation submitted in partial fulfilment of the requirements for the Degree of Master of Science in Geospatial Technologies

Probabilistic consensus clustering using evidence accumulation

Clustering ensemble methods produce a consensus partition of a set of data points by combining the results of a collection of base clustering algorithms. In the evidence accumulation clustering (EAC) paradigm, the clustering ensemble is transformed into a pairwise co-association matrix, thus avoiding the label correspondence problem, which is intrinsic to other clustering ensemble schemes. In this paper, we propose a consensus clustering approach based on the EAC paradigm, which is not limited to crisp partitions and fully exploits the nature of the co-association matrix. Our solution determines probabilistic assignments of data points to clusters by minimizing a Bregman divergence between the observed co-association frequencies and the corresponding co-occurrence probabilities expressed as functions of the unknown assignments. We additionally propose an optimization algorithm to find a solution under any double-convex Bregman divergence. Experiments on both synthetic and real benchmark data show the effectiveness of the proposed approach.

Math without stress – an open online learning project

MOOC (as an acronym for Massive Open Online Courses) are a quite new model for the delivery of online learning to students. As “Massive” and “Online”, these courses are proposed to be accessible to many more learners than would be possible through conventional teaching. As “Open” they are (frequently) free of charge and participation is not limited by the geographical situation of the learners, creating new learning opportunities in Higher Education Institutions (HEI). In this paper we describe a recently started project “Matemática 100 STRESS” (Math Without STRESS) integrated in the e-IPP project | e-Learning Unit of Porto’s Polytechnic Institute (IPP) which has created its own MOOC platform and launched its first course – Probabilities and Combinatorics – in early June/2014. In this MOOC development were involved several lecturers from four of the seven IPP schools.

Rhapsody in fractional

This paper studies several topics related with the concept of “fractional” that are not directly related with Fractional Calculus, but can help the reader in pursuit new research directions. We introduce the concept of non-integer positional number systems, fractional sums, fractional powers of a square matrix, tolerant computing and FracSets, negative probabilities, fractional delay discrete-time linear systems, and fractional Fourier transform.

Recurring contact opportunities within groups of devices

The capability to anticipate a contact with another device can greatly improve the performance and user satisfaction not only of mobile social network applications but of any other relying on some form of data harvesting or hoarding. One of the most promising approaches for contact prediction is to extrapolate from past experiences. This paper investigates the recurring contact patterns observed between groups of devices using an 8-year dataset of wireless access logs produced by more than 70000 devices. This effort permitted to model the probabilities of occurrence of a contact at a predefined date between groups of devices using a power law distribution that varies according to neighbourhood size and recurrence period. In the general case, the model can be used by applications that need to disseminate large datasets by groups of devices. As an example, the paper presents and evaluates an algorithm that provides daily contact predictions, based on the history of past pairwise contacts and their duration. Copyright © 2015 ICST.