Aplicación de la espectrometría de masas y la resonancia magnética nuclear a la caracterización metabolómica de bebidas alcohólicas y al análisis de tóxicos en aguas

Zusammenfassung

This Doctoral Thesis entitled “Application of mass spectrometry and nuclear magnetic resonance to the metabolomic characterization of alcoholic beverages and to the analysis of contaminants in water” studies the application of metabolomic tools in the classification and identification of quality chemical biomarkers in alcoholic beverages using spectrometric techniques (GC-MS, LC-MS) and NMR, responding to the current demand for control and monitoring in this field. To this end, different stages have been carried out such as sample preparation, fingerprinting acquisition, data pre-processing, multivariate analysis, model validation and multi-technical data fusion. The developed methodologies have been applied to real samples of golden rum for its classification based on the preparation processes, as well as the determination of chemical quality markers. In addition, the quantitative NMR technique has been applied for the determination of different analytes. In particular, acquisition methods based on magnetically active boron and phosphorus nuclei have been used for the quantitation of the analytes by internal quantitation (internal standard, IS, of the observed nucleus) and external quantitation (calibration using analytical standards). The methods have been validated according to current guidelines for parameters such as selectivity, working range, interday and intraday accuracy, limit of quantitation (LOQ), recovery and uncertainty (U).