Dolphin and whale: development, evaluation and application of novel bioinformatics tools for metabolite profiling in high throughput 1H-NMR analysis

Identifier:  TDX:2466

Handle: https://hdl.handle.net/20.500.11797/TDX2466

Authors:  Gómez Álvarez, Josep

Abstract:
Metabolite profiling is the most challenging approach in NMR spectral analysis. It aims to comprehend biological processes occurring in a certain moment through identifying and quantifying metabolites present in complex NMR mixtures. An NMR spectrum is composed by resonances of a huge number of metabolites, and these resonances often overlap between them, shift position depending on the sample pH and can be masked by macromolecules signals. All these drawbacks hinder metabolite identification and quantification, so obtaining a cured metabolite profile of a sample can be a very big issue even for expert users. In this context, the motivation of this thesis was born with the aim to provide automatisms and user-friendly interactive functions for NMR metabolite profiling, improving the quality of the results and reducing the time span of the analysis. To do so, several algorisms were implemented and embedded into two software packages, Dolphin and Whale.