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Julio E. Peironcely at Google Scholar

PhD student at Leiden University, The Netherlands

Project: Identification of unknown metabolites, structure generation and candidate rejection.

Promotor: Prof. Dr. Thomas Hankemeier

Copromotors: Dr. Leon Coulier (TNO, Zeist), Dr. Theo Reijmers

Sponsors: Netherlands Metabolomics Centre, TNO Quality of Life

Metabolite identification is one the most important issues in metabolomics research for which no general methodology exists at the moment. Successful identification of metabolites will have a major impact on biomarker and omics-research. In this project a new strategy is proposed for metabolite identification by developing and applying rule- and algorithm-based methodologies together with biology- and chemistry-based constraints. This project integrates various tools developed other core projects within the Netherlands Metabolomics Centre. New tools will be developed for the generation of candidate metabolite structures for metabolites detected by MS-based methods, using information about substructures, metabolite class and biochemical and physicochemical parameters. A top down approach will be used starting from the possible elemental compositions obtained from high resolution MS data. Chemoinformatic analyses of the metabolite space will yield useful information to accept or reject candidate structures, together with the use of metabolite databases, substructure information from MSn data, NMR information, and physical and (bio) chemical constraints.



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