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Esta tesis doctoral abarca el uso de técnicas avanzadas de análisis (HPLC-QTOF, HPLC-QqQ-MS/MS y LC-LTQ-Orbitrap) y software computacional (Artificial Neural Networks (ANNs), Sieve, MsXelerator) desde la predicción de tiempo de retención cromatográfico a la detección cualitativa y cuantitativa de productos farmacéuticos y drogas ilícitas en aguas residuales y superficiales de toda Europa. El uso de espectrometría de masas de baja y alta resolución, como triple cuadrupolo (QqQ), cuadrupolo tiempo de vuelo (QTOF) y trampa de iones lineal (LTQ) Orbitrap, permite el análisis exhaustivo de contaminantes emergentes en aguas ambientales, mediante análisis “target” (QqQ), “suspect” (QTOF y LTQ-Orbitrap) y “non-target” (LTQ-Orbitrap). La predicción del tiempo de retención, tanto por un método basado únicamente en logKow como por un método más complejo y preciso basado en ANNs, ha demostrado ser una gran herramienta complementaria en los análisis “suspect” y “non-target”, especialmente para los compuestos cuyos patrones no estaban disponibles.This doctoral thesis covers the use of advanced analytical techniques (UHPLC-QTOF, UHPLC-QqQ-MS/MS and LC-LTQ-Orbitrap) and computational software (Artificial Neural Networks (ANNs), Sieve, MsXelerator) from the prediction of chromatographic retention time to the qualitative screening and quantification of pharmaceuticals and illicit drugs (PIDs) in wastewater and surface water from around Europe. The use of (hyphenated) low and high resolution mass spectrometry such as triple quadrupole (QqQ), quadrupole time-of-flight (QTOF) and Linear ion Trap (LTQ) Orbitrap, allows comprehensive analysis of emerging contaminants in environmental waters, through the use of target (QqQ), suspect (QTOF and LTQ-Orbitrap) and non-target (LTQ-Orbitrap) analyses. The additional investigation of retention time prediction, both a simple approach based solely on logKow and a more complex and precise method based on ANNs, has proven itself a great complementary tool in suspect and non-target approaches, especially for compounds for which reference standards are not available

Advanced analytical tools for the investigation of licit and illicit drug residues in water