COMPUTATIONAL SPECTROSCOPY COMBINED WITH FLOW INJECTION ANALYSIS FOR THE DETECTION OF PHARMACEUTICAL DRUGS

KELTERER; BRASCA R; STRAUSS; BURNIC; MJ CULZONI,; GOICOECHEA H C

Congreso; Molecular Electronic Structure; 2016

Quantum chemical calculations arecombined with chemometrics in order to provide anovel strategy for reliable physicochemicalinterpretation of pH-modulated chemical data ofpharmaceutical compounds with complex acidbaseequilibria. The main aim of the work is toprovide initial estimates of high quality to theiterative optimization within Multivariate CurveResolution - Alternating Least Squares (MCRALS)resolution of the experimental data matricesobtained by means of an automated flow injection(FI) system with fluorescence and diode-array