Universiteit Leiden

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Automated de novo metabolite identification with mass spectrometry and cheminformatics

Promotor: T. Hankemeier, Co-Promotores: T. Reijmers, L. Coulier

J.E. Peironcely Miguel
03 september 2014
Thesis in Leiden Repository

In this thesis new algorithms and methods that enable the de novo identification of metabolites have been developed. The aim was to find methods to propose candidate structures for unknown metabolites using MSn data as starting point. These methods have been integrated into a semi-automated pipeline to identify new human metabolites. The discovery of new metabolites will improve our capability to understand disease via its metabolic fingerprint, to develop personalized treatments and to discover new drugs. In addition, the cheminformatics methods presented in this thesis increase our understanding on the properties of human metabolites. The research described in this thesis has shown that the success of de novo metabolite identification relies on the synergy between analytical chemistry methods (i.e. LC-MSn) and cheminformatics tools.