1. Departament de Química Analítica, Universitat de Barcelona, Martí i Franquès 1, E-08028 Barcelona, Spain, Novartis Pharma AG, Modelling and Simulation, WSJ-27.1.22, CH-4002 Basel, Switzerland, and Novartis Institutes for BioMedical Research, WSJ-350.3.04, CH-4002 Basel, Switzerland