XSophe, a computer simulation software suite for the analysis of electron paramagnetic resonance spectra

The XSophe computer simulation software suite consisting of a daemon, the XSophe interface and the computational program Sophe is a state of the art package for the simulation of electron paramagnetic resonance spectra. The Sophe program performs the computer simulation and includes a number of new technologies including; the SOPHE partition and interpolation schemes, a field segmentation algorithm, homotopy, parallelisation and spectral optimisation. The SOPHE partition and interpolation scheme along with a field segmentation algorithm greatly increases the speed of simulations for most systems. Multidimensional homotopy provides an efficient method for accurately tracing energy levels and hence tracing transitions in the presence of energy level anticrossings and looping transitions and allowing computer simulations in frequency space. Recent enhancements to Sophe include the generalised treatment of distributions of orientational parameters, termed the mosaic misorientation linewidth model and a faster more efficient algorithm for the calculation of resonant field positions and transition probabilities. For complex systems the parallelisation enables the simulation of these systems on a parallel computer and the optimisation algorithms in the suite provide the experimentalist with the possibility of finding the spin Hamiltonian parameters in a systematic manner rather than a trial-and-error process. The XSophe software suite has been used to simulate multifrequency EPR spectra (200 MHz to 6 00 GHz) from isolated spin systems (S > ~½) and coupled centres (Si, Sj _> I/2). Griffin, M.; Muys, A.; Noble, C.; Wang, D.; Eldershaw, C.; Gates, K.E.; Burrage, K.; Hanson, G.R."XSophe, a Computer Simulation Software Suite for the Analysis of Electron Paramagnetic Resonance Spectra", 1999, Mol. Phys. Rep., 26, 60-84.

Developing relational navigation to effectively understand software

Effective comprehension of complex software systems requires understanding of both the individual documents that represent software and the complex relationships that exist within and between documents. Relationships of all kinds play a vital role in a software engineer's comprehension of, and navigation within and between, software documents. User-determined relationships have the additional role of enabling the engineer to create and maintain relational documentation that cannot be generated by tools or derived from other relationships. We argue that for a software development environment to effectively support the understanding of complex software systems, relational navigation must be supported at both the document-focused (intra-document) and relation-focused (inter-document) levels. The need for a relation-focused approach is highlighted by an evaluation of an existing document-focused relational interface. We conclude with the requirements for a relation-focused approach to relational navigation. These requirements focus on the user's perspective when interacting with a collection of related documents. We define the requirements for a software development environment that effectively supports the understanding of the software documents and relationships that define a complex software system.

Efficient Data Management with Applications to IoT

The Internet of Things (IoT) consists of a worldwide “network of networks,” composed by billions of interconnected heterogeneous devices denoted as things or “Smart Objects” (SOs). Significant research efforts have been dedicated to port the experience gained in the design of the Internet to the IoT, with the goal of maximizing interoperability, using the Internet Protocol (IP) and designing specific protocols like the Constrained Application Protocol (CoAP), which have been widely accepted as drivers for the effective evolution of the IoT. This first wave of standardization can be considered successfully concluded and we can assume that communication with and between SOs is no longer an issue. At this time, to favor the widespread adoption of the IoT, it is crucial to provide mechanisms that facilitate IoT data management and the development of services enabling a real interaction with things. Several reference IoT scenarios have real-time or predictable latency requirements, dealing with billions of device collecting and sending an enormous quantity of data. These features create a new need for architectures specifically designed to handle this scenario, hear denoted as “Big Stream”. In this thesis a new Big Stream Listener-based Graph architecture is proposed. Another important step, is to build more applications around the Web model, bringing about the Web of Things (WoT). As several IoT testbeds have been focused on evaluating lower-layer communication aspects, this thesis proposes a new WoT Testbed aiming at allowing developers to work with a high level of abstraction, without worrying about low-level details. Finally, an innovative SOs-driven User Interface (UI) generation paradigm for mobile applications in heterogeneous IoT networks is proposed, to simplify interactions between users and things.

User-centred ontology learning for knowledge management

Automatic ontology building is a vital issue in many fields where they are currently built manually. This paper presents a user-centred methodology for ontology construction based on the use of Machine Learning and Natural Language Processing. In our approach, the user selects a corpus of texts and sketches a preliminary ontology (or selects an existing one) for a domain with a preliminary vocabulary associated to the elements in the ontology (lexicalisations). Examples of sentences involving such lexicalisation (e.g. ISA relation) in the corpus are automatically retrieved by the system. Retrieved examples are validated by the user and used by an adaptive Information Extraction system to generate patterns that discover other lexicalisations of the same objects in the ontology, possibly identifying new concepts or relations. New instances are added to the existing ontology or used to tune it. This process is repeated until a satisfactory ontology is obtained. The methodology largely automates the ontology construction process and the output is an ontology with an associated trained leaner to be used for further ontology modifications.

miniDVMS v1.8 : A user manual(The data visualization and modeling system)

Today, the data available to tackle many scientific challenges is vast in quantity and diverse in nature. The exploration of heterogeneous information spaces requires suitable mining algorithms as well as effective visual interfaces. miniDVMS v1.8 provides a flexible visual data mining framework which combines advanced projection algorithms developed in the machine learning domain and visual techniques developed in the information visualisation domain. The advantage of this interface is that the user is directly involved in the data mining process. Principled projection methods, such as generative topographic mapping (GTM) and hierarchical GTM (HGTM), are integrated with powerful visual techniques, such as magnification factors, directional curvatures, parallel coordinates, and user interaction facilities, to provide this integrated visual data mining framework. The software also supports conventional visualisation techniques such as principal component analysis (PCA), Neuroscale, and PhiVis. This user manual gives an overview of the purpose of the software tool, highlights some of the issues to be taken care while creating a new model, and provides information about how to install and use the tool. The user manual does not require the readers to have familiarity with the algorithms it implements. Basic computing skills are enough to operate the software.

Integrating security services into computer supported cooperative work

This research describes the development of a groupware system which adds security services to a Computer Supported Cooperative Work system operating over the Internet. The security services use cryptographic techniques to provide a secure access control service and an information protection service. These security services are implemented as a protection layer for the groupware system. These layers are called External Security Layer (ESL) and Internal Security Layer (ISL) respectively. The security services are sufficiently flexible to allow the groupware system to operate in both synchronous and asynchronous modes. The groupware system developed - known as Secure Software Inspection Groupware (SecureSIG) - provides security for a distributed group performing software inspection. SecureSIG extends previous work on developing flexible software inspection groupware (FlexSIG) Sahibuddin, 1999). The SecureSIG model extends the FlexSIG model, and the prototype system was added to the FlexSIG prototype. The prototype was built by integrating existing software, communication and cryptography tools and technology. Java Cryptography Extension (JCE) and Internet technology were used to build the prototype. To test the suitability and transparency of the system, an evaluation was conducted. A questionnaire was used to assess user acceptability.

Modelling tribology of slider and disk in a computer hard drive system

Issues of wear and tribology are increasingly important in computer hard drives as slider flying heights are becoming lower and disk protective coatings thinner to minimise spacing loss and allow higher areal density. Friction, stiction and wear between the slider and disk in a hard drive were studied using Accelerated Friction Test (AFT) apparatus. Contact Start Stop (CSS) and constant speed drag tests were performed using commercial rigid disks and two different air bearing slider types. Friction and stiction were captured during testing by a set of strain gauges. System parameters were varied to investigate their effect on tribology at the head/disk interface. Chosen parameters were disk spinning velocity, slider fly height, temperature, humidity and intercycle pause. The effect of different disk texturing methods was also studied. Models were proposed to explain the influence of these parameters on tribology. Atomic Force Microscopy (AFM) and Scanning Electron Microscopy (SEM) were used to study head and disk topography at various test stages and to provide physical parameters to verify the models. X-ray Photoelectron Spectroscopy (XPS) was employed to identify surface composition and determine if any chemical changes had occurred as a result of testing. The parameters most likely to influence the interface were identified for both CSS and drag testing. Neural Network modelling was used to substantiate results. Topographical AFM scans of disk and slider were exported numerically to file and explored extensively. Techniques were developed which improved line and area analysis. A method for detecting surface contacts was also deduced, results supported and explained observed AFT behaviour. Finally surfaces were computer generated to simulate real disk scans, this allowed contact analysis of many types of surface to be performed. Conclusions were drawn about what disk characteristics most affected contacts and hence friction, stiction and wear.

Distributed routing algorithms for interconnected FDDI LANS

The Fibre Distributed Data Interface (FDDI) represents the new generation of local area networks (LANs). These high speed LANs are capable of supporting up to 500 users over a 100 km distance. User traffic is expected to be as diverse as file transfers, packet voice and video. As the proliferation of FDDI LANs continues, the need to interconnect these LANs arises. FDDI LAN interconnection can be achieved in a variety of different ways. Some of the most commonly used today are public data networks, dial up lines and private circuits. For applications that can potentially generate large quantities of traffic, such as an FDDI LAN, it is cost effective to use a private circuit leased from the public carrier. In order to send traffic from one LAN to another across the leased line, a routing algorithm is required. Much research has been done on the Bellman-Ford algorithm and many implementations of it exist in computer networks. However, due to its instability and problems with routing table loops it is an unsatisfactory algorithm for interconnected FDDI LANs. A new algorithm, termed ISIS which is being standardized by the ISO provides a far better solution. ISIS will be implemented in many manufacturers routing devices. In order to make the work as practical as possible, this algorithm will be used as the basis for all the new algorithms presented. The ISIS algorithm can be improved by exploiting information that is dropped by that algorithm during the calculation process. A new algorithm, called Down Stream Path Splits (DSPS), uses this information and requires only minor modification to some of the ISIS routing procedures. DSPS provides a higher network performance, with very little additional processing and storage requirements. A second algorithm, also based on the ISIS algorithm, generates a massive increase in network performance. This is achieved by selecting alternative paths through the network in times of heavy congestion. This algorithm may select the alternative path at either the originating node, or any node along the path. It requires more processing and memory storage than DSPS, but generates a higher network power. The final algorithm combines the DSPS algorithm with the alternative path algorithm. This is the most flexible and powerful of the algorithms developed. However, it is somewhat complex and requires a fairly large storage area at each node. The performance of the new routing algorithms is tested in a comprehensive model of interconnected LANs. This model incorporates the transport through physical layers and generates random topologies for routing algorithm performance comparisons. Using this model it is possible to determine which algorithm provides the best performance without introducing significant complexity and storage requirements.