Metabolomics : a tool for studying plant biology

In recent years new technologies have allowed gene expression, protein and metabolite profiles in different tissues and developmental stages to be monitored. This is an emerging field in plant science and is applied to diverse plant systems in order to elucidate the regulation of growth and development. The goal in plant metabolomics is to analyze, identify and quantify all low molecular weight molecules of plant organisms. The plant metabolites are extracted and analyzed using various sensitive analytical techniques, usually mass spectrometry (MS) in combination with chromatography. In order to compare the metabolome of different plants in a high through-put manner, a number of biological, analytical and data processing steps have to be performed. In the work underlying this thesis we developed a fast and robust method for routine analysis of plant metabolite patterns using Gas Chromatography-Mass Spectrometry (GC/MS). The method was performed according to Design of Experiment (DOE) to investigate factors affecting the extraction and derivatization of the metabolites from leaves of the plant Arabidopsis thaliana. The outcome of metabolic analysis by GC/MS is a complex mixture of approximately 400 overlapping peaks. Resolving (deconvoluting) overlapping peaks is time-consuming, difficult to automate and additional processing is needed in order to compare samples. To avoid deconvolution being a major bottleneck in high through-put analyses we developed a new semi-automated strategy using hierarchical methods for processing GC/MS data that can be applied to all samples simultaneously. The two methods include base-line correction of the non-processed MS-data files, alignment, time-window determinations, Alternating Regression and multivariate analysis in order to detect metabolites that differ in relative concentrations between samples. The developed methodology was applied to study the effects of the plant hormone GA on the metabolome, with specific emphasis on auxin levels in Arabidopsis thaliana mutants defective in GA biosynthesis and signalling. A large series of plant samples was analysed and the resulting data were processed in less than one week with minimal labour; similar to the time required for the GC/MS analyses of the samples

Information Integration - the process of integration, evolution and versioning

At present, many information sources are available wherever you are. Most of the time, the information needed is spread across several of those information sources. Gathering this information is a tedious and time consuming job. Automating this process would assist the user in its task. Integration of the information sources provides a global information source with all information needed present. All of these information sources also change over time. With each change of the information source, the schema of this source can be changed as well. The data contained in the information source, however, cannot be changed every time, due to the huge amount of data that would have to be converted in order to conform to the most recent schema.\ud In this report we describe the current methods to information integration, evolution and versioning. We distinguish between integration of schemas and integration of the actual data. We also show some key issues when integrating XML data sources

Event notification services: analysis and transformation of profile definition languages

The integration of event information from diverse event notification sources is, as with meta-searching over heterogeneous search engines, a challenging task. Due to the complexity of profile definition languages, known solutions for heterogeneous searching cannot be applied for event notification. In this technical report, we propose transformation rules for profile rewriting. We transform each profile defined at a meta-service into a profile expressed in the language of each event notification source. Due to unavoidable asymmetry in the semantics of different languages, some superfluous information may be delivered to the meta-service. These notifications are then post-processed to reduce the number of spurious messages. We present a survey and classification of profile definition languages for event notification, which serves as basis for the transformation rules. The proposed rules are implemented in a prototype transformation module for a Meta-Service for event notification

Evaluating the benefits of key-value databases for scientific applications

The convergence of Big Data applications with High-Performance Computing requires new methodologies to store, manage and process large amounts of information. Traditional storage solutions are unable to scale and that results in complex coding strategies. For example, the brain atlas of the Human Brain Project has the challenge to process large amounts of high-resolution brain images. Given the computing needs, we study the effects of replacing a traditional storage system with a distributed Key-Value database on a cell segmentation application. The original code uses HDF5 files on GPFS through an intricate interface, imposing synchronizations. On the other hand, by using Apache Cassandra or ScyllaDB through Hecuba, the application code is greatly simplified. Thanks to the Key-Value data model, the number of synchronizations is reduced and the time dedicated to I/O scales when increasing the number of nodes.This project/research has received funding from the European Unions Horizon 2020 Framework Programme for Research and Innovation under the Speci c Grant Agreement No. 720270 (Human Brain Project SGA1) and the Speci c Grant Agreement No. 785907 (Human Brain Project SGA2). This work has also been supported by the Spanish Government (SEV2015-0493), by the Spanish Ministry of Science and Innovation (contract TIN2015-65316-P), and by Generalitat de Catalunya (contract 2017-SGR-1414).Postprint (author's final draft