Towards data warehousing and mining of protein unfolding simulation data

OBJECTIVES: The prediction of protein structure and the precise understanding of protein folding and unfolding processes remains one of the greatest challenges in structural biology and bioinformatics. Computer simulations based on molecular dynamics (MD) are at the forefront of the effort to gain a deeper understanding of these complex processes. Currently, these MD simulations are usually on the order of tens of nanoseconds, generate a large amount of conformational data and are computationally expensive. More and more groups run such simulations and generate a myriad of data, which raises new challenges in managing and analyzing these data. Because the vast range of proteins researchers want to study and simulate, the computational effort needed to generate data, the large data volumes involved, and the different types of analyses scientists need to perform, it is desirable to provide a public repository allowing researchers to pool and share protein unfolding data. METHODS: To adequately organize, manage, and analyze the data generated by unfolding simulation studies, we designed a data warehouse system that is embedded in a grid environment to facilitate the seamless sharing of available computer resources and thus enable many groups to share complex molecular dynamics simulations on a more regular basis. RESULTS: To gain insight into the conformational fluctuations and stability of the monomeric forms of the amyloidogenic protein transthyretin (TTR), molecular dynamics unfolding simulations of the monomer of human TTR have been conducted. Trajectory data and meta-data of the wild-type (WT) protein and the highly amyloidogenic variant L55P-TTR represent the test case for the data warehouse. CONCLUSIONS: Web and grid services, especially pre-defined data mining services that can run on or 'near' the data repository of the data warehouse, are likely to play a pivotal role in the analysis of molecular dynamics unfolding data.

Data stream mining in ubiquitous environments: state-of-the-art and current directions

In this article, we review the state-of-the-art techniques in mining data streams for mobile and ubiquitous environments. We start the review with a concise background of data stream processing, presenting the building blocks for mining data streams. In a wide range of applications, data streams are required to be processed on small ubiquitous devices like smartphones and sensor devices. Mobile and ubiquitous data mining target these applications with tailored techniques and approaches addressing scarcity of resources and mobility issues. Two categories can be identified for mobile and ubiquitous mining of streaming data: single-node and distributed. This survey will cover both categories. Mining mobile and ubiquitous data require algorithms with the ability to monitor and adapt the working conditions to the available computational resources. We identify the key characteristics of these algorithms and present illustrative applications. Distributed data stream mining in the mobile environment is then discussed, presenting the Pocket Data Mining framework. Mobility of users stimulates the adoption of context-awareness in this area of research. Context-awareness and collaboration are discussed in the Collaborative Data Stream Mining, where agents share knowledge to learn adaptive accurate models.

Context-aware visual exploration of molecular databases

Facilitating the visual exploration of scientific data has received increasing attention in the past decade or so. Especially in life science related application areas the amount of available data has grown at a breath taking pace. In this paper we describe an approach that allows for visual inspection of large collections of molecular compounds. In contrast to classical visualizations of such spaces we incorporate a specific focus of analysis, for example the outcome of a biological experiment such as high throughout screening results. The presented method uses this experimental data to select molecular fragments of the underlying molecules that have interesting properties and uses the resulting space to generate a two dimensional map based on a singular value decomposition algorithm and a self organizing map. Experiments on real datasets show that the resulting visual landscape groups molecules of similar chemical properties in densely connected regions.

Chess Endgames and Neural Networks

The existence of endgame databases challenges us to extract higher-grade information and knowledge from their basic data content. Chess players, for example, would like simple and usable endgame theories if such holy grail exists: endgame experts would like to provide such insights and be inspired by computers to do so. Here, we investigate the use of artificial neural networks (NNs) to mine these databases and we report on a first use of NNs on KPK. The results encourage us to suggest further work on chess applications of neural networks and other data-mining techniques.

Understanding the indoor environment through mining sensory data - A case study

A wireless sensor network (WSN) is a group of sensors linked by wireless medium to perform distributed sensing tasks. WSNs have attracted a wide interest from academia and industry alike due to their diversity of applications, including home automation, smart environment, and emergency services, in various buildings. The primary goal of a WSN is to collect data sensed by sensors. These data are characteristic of being heavily noisy, exhibiting temporal and spatial correlation. In order to extract useful information from such data, as this paper will demonstrate, people need to utilise various techniques to analyse the data. Data mining is a process in which a wide spectrum of data analysis methods is used. It is applied in the paper to analyse data collected from WSNs monitoring an indoor environment in a building. A case study is given to demonstrate how data mining can be used to optimise the use of the office space in a building.

Adaptive modelling, estimation and fusion from data: a neurofuzzy approach

In a world of almost permanent and rapidly increasing electronic data availability, techniques of filtering, compressing, and interpreting this data to transform it into valuable and easily comprehensible information is of utmost importance. One key topic in this area is the capability to deduce future system behavior from a given data input. This book brings together for the first time the complete theory of data-based neurofuzzy modelling and the linguistic attributes of fuzzy logic in a single cohesive mathematical framework. After introducing the basic theory of data-based modelling, new concepts including extended additive and multiplicative submodels are developed and their extensions to state estimation and data fusion are derived. All these algorithms are illustrated with benchmark and real-life examples to demonstrate their efficiency. Chris Harris and his group have carried out pioneering work which has tied together the fields of neural networks and linguistic rule-based algortihms. This book is aimed at researchers and scientists in time series modeling, empirical data modeling, knowledge discovery, data mining, and data fusion.

"The ladder that sends us to wealth" : artisanal mining and poverty reduction in Tanzania

This article explores the contribution that artisanal and small-scale mining (ASM) makes to poverty reduction in Tanzania, based on data on gold and diamond mining in Mwanza Region. The evidence suggests that people working in mining or related services are less likely to be in poverty than those with other occupations. However, the picture is complex; while mining income can help reduce poverty and provide a buffer from livelihood shocks, peoples inability to obtain a formal mineral claim, or to effectively exploit their claims, contributes to insecurity. This is reinforced by a context in which ASM is peripheral to large-scale mining interests, is only gradually being addressed within national poverty reduction policies, and is segregated from district-level planning.

Design of a unified data with business rules storage model for OLTP and OLAP systems

This paper reviews the literature concerning the practice of using Online Analytical Processing (OLAP) systems to recall information stored by Online Transactional Processing (OLTP) systems. Such a review provides a basis for discussion on the need for the information that are recalled through OLAP systems to maintain the contexts of transactions with the data captured by the respective OLTP system. The paper observes an industry trend involving the use of OLTP systems to process information into data, which are then stored in databases without the business rules that were used to process information and data stored in OLTP databases without associated business rules. This includes the necessitation of a practice, whereby, sets of business rules are used to extract, cleanse, transform and load data from disparate OLTP systems into OLAP databases to support the requirements for complex reporting and analytics. These sets of business rules are usually not the same as business rules used to capture data in particular OLTP systems. The paper argues that, differences between the business rules used to interpret these same data sets, risk gaps in semantics between information captured by OLTP systems and information recalled through OLAP systems. Literature concerning the modeling of business transaction information as facts with context as part of the modelling of information systems were reviewed to identify design trends that are contributing to the design quality of OLTP and OLAP systems. The paper then argues that; the quality of OLTP and OLAP systems design has a critical dependency on the capture of facts with associated context, encoding facts with contexts into data with business rules, storage and sourcing of data with business rules, decoding data with business rules into the facts with the context and recall of facts with associated contexts. The paper proposes UBIRQ, a design model to aid the co-design of data with business rules storage for OLTP and OLAP purposes. The proposed design model provides the opportunity for the implementation and use of multi-purpose databases, and business rules stores for OLTP and OLAP systems. Such implementations would enable the use of OLTP systems to record and store data with executions of business rules, which will allow for the use of OLTP and OLAP systems to query data with business rules used to capture the data. Thereby ensuring information recalled via OLAP systems preserves the contexts of transactions as per the data captured by the respective OLTP system.

The water vapour continuum in near-infrared windows – current understanding and prospects for its inclusion in spectroscopic databases

Spectroscopic catalogues, such as GEISA and HITRAN, do not yet include information on the water vapour continuum that pervades visible, infrared and microwave spectral regions. This is partly because, in some spectral regions, there are rather few laboratory measurements in conditions close to those in the Earth’s atmosphere; hence understanding of the characteristics of the continuum absorption is still emerging. This is particularly so in the near-infrared and visible, where there has been renewed interest and activity in recent years. In this paper we present a critical review focusing on recent laboratory measurements in two near-infrared window regions (centred on 4700 and 6300 cm−1) and include reference to the window centred on 2600 cm−1 where more measurements have been reported. The rather few available measurements, have used Fourier transform spectroscopy (FTS), cavity ring down spectroscopy, optical-feedback – cavity enhanced laser spectroscopy and, in very narrow regions, calorimetric interferometry. These systems have different advantages and disadvantages. Fourier Transform Spectroscopy can measure the continuum across both these and neighbouring windows; by contrast, the cavity laser techniques are limited to fewer wavenumbers, but have a much higher inherent sensitivity. The available results present a diverse view of the characteristics of continuum absorption, with differences in continuum strength exceeding a factor of 10 in the cores of these windows. In individual windows, the temperature dependence of the water vapour self-continuum differs significantly in the few sets of measurements that allow an analysis. The available data also indicate that the temperature dependence differs significantly between different near-infrared windows. These pioneering measurements provide an impetus for further measurements. Improvements and/or extensions in existing techniques would aid progress to a full characterisation of the continuum – as an example, we report pilot measurements of the water vapour self-continuum using a supercontinuum laser source coupled to an FTS. Such improvements, as well as additional measurements and analyses in other laboratories, would enable the inclusion of the water vapour continuum in future spectroscopic databases, and therefore allow for a more reliable forward modelling of the radiative properties of the atmosphere. It would also allow a more confident assessment of different theoretical descriptions of the underlying cause or causes of continuum absorption.