759 resultados para Spectroscopy computing


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Raman spectroscopy has been used to investigate the structure of the molybdenum cofactor in DMSO reductase from Rhodobacter capsulatus. Three oxidized forms of the enzyme, designated 'redox cycled', 'as prepared', and DMSORmodD, have been studied using 752 nm laser excitation. In addition, two reduced forms of DMSO reductase, prepared either anaerobically using DMS or using dithionite, have been characterized. The 'redox cycled' form has a single band in the Mo=O stretching region at 865 cm(-1) consistent with other studies. This oxo ligand is found to be exchangeable directly with (DMSO)-O-18 or by redox cycling. Furthermore, deuteration experiments demonstrate that the oxo ligand in the oxidized enzyme has some hydroxo character, which is ascribed to a hydrogen bonding interaction with Trp 116. There is also evidence from the labeling studies for a modified dithiolene sulfur atom, which could be present as a sulfoxide. In addition to the 865 cm(-1) band, an extra band at 818 cm(-1) is observed in the Mo=O stretching region of the 'as prepared' enzyme which is not present in the 'redox cycled' enzyme. Based on the spectra of unlabeled and labeled DMS reduced enzyme, the band at 818 cm(-1) is assigned to the S=O stretch of a coordinated DMSO molecule. The DMSORmodD form, identified by its characteristic Raman spectrum, is also present in the 'as prepared' enzyme preparation but not after redox cycling. The complex mixture of forms identified in the 'as prepared' enzyme reveals a substantial degree of active site heterogeneity in DMSO reductase.

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Radical formation in ultem following gamma-radiolysis has been reassessed, and the G(R*) values at different temperatures have been determined by ESR spectroscopy. The radical assignment and radical reactivity have been re-examined by photobleaching and thermal annealing studies. Photobleachable radical anions were found to comprise approximate to40% of the total number of radicals formed on radiolysis at 77 K. Spectral subtraction methods, ESR spectral simulations, measurement of g-values and the hyperfine splitting constants were used to identify the other radical intermediates. The principal chain scission radicals are formed due to scission of the main-chain at (i) the ether linkage, (ii) the isopropylidene group and (iii) the imide ring in the main chain. The side chain methyl groups of the isopropylidine units also lose hydrogen to form methylene radicals. The five-line spectrum observed to decay in the temperature range 370-430 K, which has not been assigned previously, has been identified as being characteristic of a di-substituted benzyl radical. (C) 2002 Elsevier Science Ltd. All rights reserved.

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Ecosystem management such as plant residue retention and prescribed burning can significantly affect soil organic matter (SOM) composition and, thereby, the closely associated carbon (C) and nitrogen (N) cycling processes, which underpin terrestrial ecosystem productivity and sustainability. Humic acid (HA) is an important SOM component and its chemical composition has attracted much attention. Here we report the first application of N-14 nuclear magnetic resonance (NMR) spectroscopy to soil HA study, revealing the surprising existence of nitrate-N and ammonia-N in the HAs. This newly discovered HA nitrate-N, though in a relatively low concentrations, is closely related to soil N availability and responsive to plant residue management regimes in contrasting forest ecosystems. The HA nitrate-N may be a useful and sensitive biochemical indicator of SOM quality in response to different ecosystem management regimes.

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The influence of change in land-use from native vegetation to pasture (20-71 yr after conversion), and subsequent change from pasture to eucalypt plantation (7-10 yr after conversion) on soil organic matter quality was investigated using C-13 CP/MAS NMR spectroscopy. We studied surface soil (0-10 cm) from six sites representing a range of soil, and climate types from south-western Australia. Total C in the samples ranged from 1.6 to 5.5%, but the relative proportions of the four primary spectral regions (alkyl, O-alkyl, aromatic and carboxylic) were similar across the sites, and changes due to land-use at each site were relatively minor. Main impacts of changed land-use were higher O-alkyl (carbohydrate) material under pasture than under native vegetation and plantation (P = 0.048), and lower aromatic C under pasture than under native vegetation (P = 0.027). The decrease in aromatic C in pasture soils was related to time since clearing. (C) 2002 Elsevier Science Ltd. All rights reserved.

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Solid-state C-13 nuclear magnetic resonance (NMR) with cross-polarisation (CP) and magic-angle-spinning (MAS) was used to: (a) examine the changes in carbon (C) composition of windrowed harvest residues during the first 3 years of hoop pine plantations in subtropical Australia; (b) assess the impacts of windrowed harvest residues on soil organic matter (SOM) composition and quality in the 0-10 cm soil layer. Harvest residues were collected from 0-, 1-, 2- and 3-year-old windrows of ca. 2.5 m width (15 m apart for 0-, 1- and 2-year-old sites and 10 m apart for 3-year-old site). Soils from the 0 to 10 cm soil layer were collected from the 1-, 2- and 3-year-old sites. The 13C NMR spectra of the harvest residues indicated the presence of lignin in the hoop pine wood, foliage and newly incorporated organic matter (NIOM). Condensed tannin structures were found in the decay-resistant bark, small wood and foliage, but were absent in other residue components and SOM. The NMR spectra of small wood samples contained condensed tannin structures because the outer layer of bark was not removed. NIOM showed a shift from foliage-like structures (celluloses) to lignin-type structures, indicating an incorporation of woody residues from the decomposing harvest residues. Suberins were also present in the small wood, foliage and bark. The 13C CP NMR spectra of SOM indicated that in areas where windrows were present, SOM did not show compositional changes. However, an increase in SOM quality under the windrows in the second year after their formation as characterised by the alkyl C/O-alkyl C (A/O-A) ratio was mainly due to inputs from the decomposition of the labile, readily available components of the windrowed harvest residues. (C) 2002 Published by Elsevier Science B.V.

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The ESR spectra of poly(chlorotrifluoroethylene) were recorded following gamma-radiolysis under vacuum at room temperature and 77 K. The very broad spectrum at 77 K revealed little fine structure with which to identity the radicals formed upon irradiation, but subsequent photobleaching and annealing studies, together with radiolytic studies at higher temperatures, afforded scope for making radical assignments. Both main-chain radicals and a range of chain-end radicals have been identified. The G-values for radical formation were 1.55, 0.36 and 0.32 at 77 K, 273 K and room temperature, respectively. (C) 2003 Elsevier Science Ltd. All rights reserved.

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Graphical user interfaces (GUIs) are critical components of today's open source software. Given their increased relevance, the correctness and usability of GUIs are becoming essential. This paper describes the latest results in the development of our tool to reverse engineer the GUI layer of interactive computing open source systems. We use static analysis techniques to generate models of the user interface behavior from source code. Models help in graphical user interface inspection by allowing designers to concentrate on its more important aspects. One particular type of model that the tool is able to generate is state machines. The paper shows how graph theory can be useful when applied to these models. A number of metrics and algorithms are used in the analysis of aspects of the user interface's quality. The ultimate goal of the tool is to enable analysis of interactive system through GUIs source code inspection.

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A sociedade atual é marcada por uma crescente competição entre as organizações, as quais para garantirem a sua sobrevivência têm que evoluir e utilizar a tecnologia de informação mais adequada. Num período em que as PMES portuguesas necessitam de reduzir custos e concentrarem-se mais no seu processo de negócio surge um novo paradigma tecnológico, a Computação na Nuvem, esta ainda é um paradigma bastante recente, onde os recursos de TI que apresentam características de elasticidade e dinâmicas são oferecidos ao cliente como um serviço, no qual este paga apenas o que consome (pagamento por utilização). A Cloud Computing com o seu novo paradigma permite às organizações, principalmente às PMES reduzirem custos, concentrarem-se no seu processo de negócio sem se preocuparem com a parte informática (cópias de segurança, assistência e perda de dados) e obter um retorno mais rápido do seu investimento. Este trabalho consiste no Estudo da Adoção Individual da Cloud Computing no contexto das PMEs Portuguesas, o qual apresenta como principais objetivos obter uma melhor compreensão do conceito Cloud Computing, entender a sua importância para os indivíduos das PMES, identificar os seus fatores de sucesso e insucesso e identificar as limitações sentidas de uma forma generalizada e de uma forma específica para as PMES Portuguesas. Para cumprir os objetivos mencionados anteriormente, efetuou-se uma extensa revisão de literatura, propôs-se um modelo conceptual de investigação com adaptações à Teoria Unificada de Aceitação e Uso de Tecnologia (UTAUT) e utilizou-se como instrumento de recolha de dados um questionário que foi enviado às PMES Portuguesas.

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A necessidade de poder computacional é crescente nas diversas áreas de actuação humana, tanto na indústria, como em ambientes académicos. Grid Computing permite a ligação de recursos computacionais dispersos de maneira a permitir a sua utilização mais eficaz, fornecendo aos utilizadores um acesso simplificado ao poder computacional de diversos sistemas. Os primeiros projectos de Grid Computing implicavam a ligação de máquinas paralelas ou aglomerados de alto desempenho e alto custo, disponíveis apenas em algumas instituições. Contrastando com o elevado custo dos super-computadores, os computadores pessoais e a Internet sofreram uma evolução significativa nos últimos anos. O uso de computadores dispersos em uma WAN pode representar um ambiente muito interessante para processamento de alto desempenho. Os sistemas em Grid fornecem a possibilidade de se utilizar um conjunto de computadores pessoais de modo a fornecer uma computação que utiliza recursos que de outra maneira estariam omissos. Este trabalho consiste no estudo de Grid Computing a nível de conceito e de arquitectura e numa análise ao seu estado actual hoje em dia. Como complemento foi desenvolvido um componente que permite o desenvolvimento de serviços para Grids (Grid Services) mais eficaz do que o modelo de suporte a serviços actualmente utilizado. Este componente é disponibilizado sob a forma um plug-in para a plataforma Eclipse IDE.

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Urban Computing (UrC) provides users with the situation-proper information by considering context of users, devices, and social and physical environment in urban life. With social network services, UrC makes it possible for people with common interests to organize a virtual-society through exchange of context information among them. In these cases, people and personal devices are vulnerable to fake and misleading context information which is transferred from unauthorized and unauthenticated servers by attackers. So called smart devices which run automatically on some context events are more vulnerable if they are not prepared for attacks. In this paper, we illustrate some UrC service scenarios, and show important context information, possible threats, protection method, and secure context management for people.

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We describe a novel approach to scheduling resolution by combining Autonomic Computing (AC), Multi-Agent Systems (MAS) and Nature Inspired Optimization Techniques (NIT). Autonomic Computing has emerged as paradigm aiming at embedding applications with a management structure similar to a central nervous system. A natural Autonomic Computing evolution in relation to Current Computing is to provide systems with Self-Managing ability with a minimum human interference. In this paper we envisage the use of Multi-Agent Systems paradigm for supporting dynamic and distributed scheduling in Manufacturing Systems with Autonomic properties, in order to reduce the complexity of managing systems and human interference. Additionally, we consider the resolution of realistic problems. The scheduling of a Cutting and Treatment Stainless Steel Sheet Line will be evaluated. Results show that proposed approach has advantages when compared with other scheduling systems.

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We investigate the phase behaviour of 2D mixtures of bi-functional and three-functional patchy particles and 3D mixtures of bi-functional and tetra-functional patchy particles by means of Monte Carlo simulations and Wertheim theory. We start by computing the critical points of the pure systems and then we investigate how the critical parameters change upon lowering the temperature. We extend the successive umbrella sampling method to mixtures to make it possible to extract information about the phase behaviour of the system at a fixed temperature for the whole range of densities and compositions of interest. (C) 2013 AIP Publishing LLC.