The discovery of new functional oxides using combinatorial techniques and advanced data mining algorithms

Electroceramic materials research is a wide ranging field driven by device applications. For many years, the demand for new materials was addressed largely through serial processing and analysis of samples often similar in composition to those already characterised. The Functional Oxide Discovery project (FOXD) is a combinatorial materials discovery project combining high-throughput synthesis and characterisation with advanced data mining to develop novel materials. Dielectric ceramics are of interest for use in telecommunications equipment; oxygen ion conductors are examined for use in fuel cell cathodes. Both applications are subject to ever increasing industry demands and materials designs capable of meeting the stringent requirements are urgently required. The London University Search Instrument (LUSI) is a combinatorial robot employed for materials synthesis. Ceramic samples are produced automatically using an ink-jet printer which mixes and prints inks onto alumina slides. The slides are transferred to a furnace for sintering and transported to other locations for analysis. Production and analysis data are stored in the project database. The database forms a valuable resource detailing the progress of the project and forming a basis for data mining. Materials design is a two stage process. The first stage, forward prediction, is accomplished using an artificial neural network, a Baconian, inductive technique. In a second stage, the artificial neural network is inverted using a genetic algorithm. The artificial neural network prediction, stoichiometry and prediction reliability form objectives for the genetic algorithm which results in a selection of materials designs. The full potential of this approach is realised through the manufacture and characterisation of the materials. The resulting data improves the prediction algorithms, permitting iterative improvement to the designs and the discovery of completely new materials

Development and Application of Chemometric Methods for Modelling Metabolic Spectral Profiles

The interpretation of metabolic information is crucial to understanding the functioning of a biological system. Latent information about the metabolic state of a sample can be acquired using analytical chemistry methods, which generate spectroscopic profiles. Thus, nuclear magnetic resonance spectroscopy and mass spectrometry techniques can be employed to generate vast amounts of highly complex data on the metabolic content of biofluids and tissue, and this thesis discusses ways to process, analyse and interpret these data successfully. The evaluation of J -resolved spectroscopy in magnetic resonance profiling and the statistical techniques required to extract maximum information from the projections of these spectra are studied. In particular, data processing is evaluated, and correlation and regression methods are investigated with respect to enhanced model interpretation and biomarker identification. Additionally, it is shown that non-linearities in metabonomic data can be effectively modelled with kernel-based orthogonal partial least squares, for which an automated optimisation of the kernel parameter with nested cross-validation is implemented. The interpretation of orthogonal variation and predictive ability enabled by this approach are demonstrated in regression and classification models for applications in toxicology and parasitology. Finally, the vast amount of data generated with mass spectrometry imaging is investigated in terms of data processing, and the benefits of applying multivariate techniques to these data are illustrated, especially in terms of interpretation and visualisation using colour-coding of images. The advantages of methods such as principal component analysis, self-organising maps and manifold learning over univariate analysis are highlighted. This body of work therefore demonstrates new means of increasing the amount of biochemical information that can be obtained from a given set of samples in biological applications using spectral profiling. Various analytical and statistical methods are investigated and illustrated with applications drawn from diverse biomedical areas

Topographic mappings and feed-forward neural networks

This thesis is a study of the generation of topographic mappings - dimension reducing transformations of data that preserve some element of geometric structure - with feed-forward neural networks. As an alternative to established methods, a transformational variant of Sammon's method is proposed, where the projection is effected by a radial basis function neural network. This approach is related to the statistical field of multidimensional scaling, and from that the concept of a 'subjective metric' is defined, which permits the exploitation of additional prior knowledge concerning the data in the mapping process. This then enables the generation of more appropriate feature spaces for the purposes of enhanced visualisation or subsequent classification. A comparison with established methods for feature extraction is given for data taken from the 1992 Research Assessment Exercise for higher educational institutions in the United Kingdom. This is a difficult high-dimensional dataset, and illustrates well the benefit of the new topographic technique. A generalisation of the proposed model is considered for implementation of the classical multidimensional scaling (¸mds}) routine. This is related to Oja's principal subspace neural network, whose learning rule is shown to descend the error surface of the proposed ¸mds model. Some of the technical issues concerning the design and training of topographic neural networks are investigated. It is shown that neural network models can be less sensitive to entrapment in the sub-optimal global minima that badly affect the standard Sammon algorithm, and tend to exhibit good generalisation as a result of implicit weight decay in the training process. It is further argued that for ideal structure retention, the network transformation should be perfectly smooth for all inter-data directions in input space. Finally, there is a critique of optimisation techniques for topographic mappings, and a new training algorithm is proposed. A convergence proof is given, and the method is shown to produce lower-error mappings more rapidly than previous algorithms

Optimisation of Mobile Communication Networks - OMCO NET

The mini conference “Optimisation of Mobile Communication Networks” focuses on advanced methods for search and optimisation applied to wireless communication networks. It is sponsored by Research & Enterprise Fund Southampton Solent University. The conference strives to widen knowledge on advanced search methods capable of optimisation of wireless communications networks. The aim is to provide a forum for exchange of recent knowledge, new ideas and trends in this progressive and challenging area. The conference will popularise new successful approaches on resolving hard tasks such as minimisation of transmit power, cooperative and optimal routing

Nonlinear Dimensionality Reduction Methods in Climate Data Analysis

Linear dimensionality reduction techniques, notably principal component analysis, are widely used in climate data analysis as a means to aid in the interpretation of datasets of high dimensionality. These linear methods may not be appropriate for the analysis of data arising from nonlinear processes occurring in the climate system. Numerous techniques for nonlinear dimensionality reduction have been developed recently that may provide a potentially useful tool for the identification of low-dimensional manifolds in climate data sets arising from nonlinear dynamics. In this thesis I apply three such techniques to the study of El Nino/Southern Oscillation variability in tropical Pacific sea surface temperatures and thermocline depth, comparing observational data with simulations from coupled atmosphere-ocean general circulation models from the CMIP3 multi-model ensemble. The three methods used here are a nonlinear principal component analysis (NLPCA) approach based on neural networks, the Isomap isometric mapping algorithm, and Hessian locally linear embedding. I use these three methods to examine El Nino variability in the different data sets and assess the suitability of these nonlinear dimensionality reduction approaches for climate data analysis. I conclude that although, for the application presented here, analysis using NLPCA, Isomap and Hessian locally linear embedding does not provide additional information beyond that already provided by principal component analysis, these methods are effective tools for exploratory data analysis.Comment: 273 pages, 76 figures; University of Bristol Ph.D. thesis; version with high-resolution figures available from http://www.skybluetrades.net/thesis/ian-ross-thesis.pdf (52Mb download