Efficient and cost-effective experimental determination of kinetic constants and data: the success of a Bayesian systematic approach to drug transport, receptor binding, continuous culture and cell transport kinetics

Details about the parameters of kinetic systems are crucial for progress in both medical and industrial research, including drug development, clinical diagnosis and biotechnology applications. Such details must be collected by a series of kinetic experiments and investigations. The correct design of the experiment is essential to collecting data suitable for analysis, modelling and deriving the correct information. We have developed a systematic and iterative Bayesian method and sets of rules for the design of enzyme kinetic experiments. Our method selects the optimum design to collect data suitable for accurate modelling and analysis and minimises the error in the parameters estimated. The rules select features of the design such as the substrate range and the number of measurements. We show here that this method can be directly applied to the study of other important kinetic systems, including drug transport, receptor binding, microbial culture and cell transport kinetics. It is possible to reduce the errors in the estimated parameters and, most importantly, increase the efficiency and cost-effectiveness by reducing the necessary amount of experiments and data points measured. (C) 2003 Federation of European Biochemical Societies. Published by Elsevier B.V. All rights reserved.

Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated computer and data grid

This paper describes a prototype grid infrastructure, called the eMinerals minigrid, for molecular simulation scientists. which is based on an integration of shared compute and data resources. We describe the key components, namely the use of Condor pools, Linux/Unix clusters with PBS and IBM's LoadLeveller job handling tools, the use of Globus for security handling, the use of Condor-G tools for wrapping globus job submit commands, Condor's DAGman tool for handling workflow, the Storage Resource Broker for handling data, and the CCLRC dataportal and associated tools for both archiving data with metadata and making data available to other workers.

Scaling up classification rule induction through parallel processing

The fast increase in the size and number of databases demands data mining approaches that are scalable to large amounts of data. This has led to the exploration of parallel computing technologies in order to perform data mining tasks concurrently using several processors. Parallelization seems to be a natural and cost-effective way to scale up data mining technologies. One of the most important of these data mining technologies is the classification of newly recorded data. This paper surveys advances in parallelization in the field of classification rule induction.

‘Cursed’ communities? Corporate Social Responsibility (CSR), company towns and the mining industry in Namibia

This article examines Corporate Social Responsibility (CSR) and mining community development, sustainability and viability. These issues are considered focussing on current and former company-owned mining towns in Namibia. Historically company towns have been a feature of mining activity in Namibia. However, the fate of such towns upon mine closure has been and remains controversial. Declining former mining communities and even ghost mining towns can be found across the country. This article draws upon research undertaken in Namibia and considers these issues with reference to three case study communities. This article examines the complexities which surround decision-making about these communities, and the challenges faced in efforts to encourage their sustainability after mining. In this article, mine company engagements through CSR with the development, sustainability and viability of such communities are also critically discussed. The role, responsibilities, and actions of the state in relation to these communities are furthermore reflected upon. Finally, ways forward for these communities are considered.

Fire history and the Global Charcoal Database: a new tool for hypothesis testing and data exploration

Version 1 of the Global Charcoal Database is now available for regional fire history reconstructions, data exploration, hypothesis testing, and evaluation of coupled climate–vegetation–fire model simulations. The charcoal database contains over 400 radiocarbon-dated records that document changes in charcoal abundance during the Late Quaternary. The aim of this public database is to stimulate cross-disciplinary research in fire sciences targeted at an increased understanding of the controls and impacts of natural and anthropogenic fire regimes on centennial-to-orbital timescales. We describe here the data standardization techniques for comparing multiple types of sedimentary charcoal records. Version 1 of the Global Charcoal Database has been used to characterize global and regional patterns in fire activity since the last glacial maximum. Recent studies using the charcoal database have explored the relation between climate and fire during periods of rapid climate change, including evidence of fire activity during the Younger Dryas Chronozone, and during the past two millennia.

The potential of 1 h refractivity changes from an operational C-band magnetron-based radar for numerical weather prediction validation and data assimilation

Refractivity changes (ΔN) derived from radar ground clutter returns serve as a proxy for near-surface humidity changes (1 N unit ≡ 1% relative humidity at 20 °C). Previous studies have indicated that better humidity observations should improve forecasts of convection initiation. A preliminary assessment of the potential of refractivity retrievals from an operational magnetron-based C-band radar is presented. The increased phase noise at shorter wavelengths, exacerbated by the unknown position of the target within the 300 m gate, make it difficult to obtain absolute refractivity values, so we consider the information in 1 h changes. These have been derived to a range of 30 km with a spatial resolution of ∼4 km; the consistency of the individual estimates (within each 4 km × 4 km area) indicates that ΔN errors are about 1 N unit, in agreement with in situ observations. Measurements from an instrumented tower on summer days show that the 1 h refractivity changes up to a height of 100 m remain well correlated with near-surface values. The analysis of refractivity as represented in the operational Met Office Unified Model at 1.5, 4 and 12 km grid lengths demonstrates that, as model resolution increases, the spatial scales of the refractivity structures improve. It is shown that the magnitude of refractivity changes is progressively underestimated at larger grid lengths during summer. However, the daily time series of 1 h refractivity changes reveal that, whereas the radar-derived values are very well correlated with the in situ observations, the high-resolution model runs have little skill in getting the right values of ΔN in the right place at the right time. This suggests that the assimilation of these radar refractivity observations could benefit forecasts of the initiation of convection.

Provenance: The Bridge Between Experiments and Data

Current scientific applications are often structured as workflows and rely on workflow systems to compile abstract experiment designs into enactable workflows that utilise the best available resources. The automation of this step and of the workflow enactment, hides the details of how results have been produced. Knowing how compilation and enactment occurred allows results to be reconnected with the experiment design. We investigate how provenance helps scientists to connect their results with the actual execution that took place, their original experiment and its inputs and parameters.

Data Mining no Varejo: estudo de caso para loja de materiais de construção

Este trabalho apresenta um estudo de caso de mineração de dados no varejo. O negócio em questão é a comercialização de móveis e materiais de construção. A mineração foi realizada sobre informações geradas das transações de vendas por um período de 8 meses. Informações cadastrais de clientes também foram usadas e cruzadas com informações de venda, visando obter resultados que possam ser convertidos em ações que, por conseqüência, gerem lucro para a empresa. Toda a modelagem, preparação e transformação dos dados, foi feita visando facilitar a aplicação das técnicas de mineração que as ferramentas de mineração de dados proporcionam para a descoberta de conhecimento. O processo foi detalhado para uma melhor compreensão dos resultados obtidos. A metodologia CRISP usada no trabalho também é discutida, levando-se em conta as dificuldades e facilidades que se apresentaram durante as fases do processo de obtenção dos resultados. Também são analisados os pontos positivos e negativos das ferramentas de mineração utilizadas, o IBM Intelligent Miner e o WEKA - Waikato Environment for Knowledge Analysis, bem como de todos os outros softwares necessários para a realização do trabalho. Ao final, os resultados obtidos são apresentados e discutidos, sendo também apresentada a opinião dos proprietários da empresa sobre tais resultados e qual valor cada um deles poderá agregar ao negócio.

Data mining por meio de análise de redes, no contexto de filtro colaborativo

Tendo como motivação o desenvolvimento de uma representação gráfica de redes com grande número de vértices, útil para aplicações de filtro colaborativo, este trabalho propõe a utilização de superfícies de coesão sobre uma base temática multidimensionalmente escalonada. Para isso, utiliza uma combinação de escalonamento multidimensional clássico e análise de procrustes, em algoritmo iterativo que encaminha soluções parciais, depois combinadas numa solução global. Aplicado a um exemplo de transações de empréstimo de livros pela Biblioteca Karl A. Boedecker, o algoritmo proposto produz saídas interpretáveis e coerentes tematicamente, e apresenta um stress menor que a solução por escalonamento clássico. O estudo da estabilidade da representação de redes frente à variação amostral dos dados, realizado com base em simulações envolvendo 500 réplicas em 6 níveis de probabilidade de inclusão das arestas nas réplicas, fornece evidência em favor da validade dos resultados obtidos.