RESUMEN
For a set of 846 organic compounds, relevant in forensic analytical chemistry, with highly diverse chemical structures, the gas chromatographic Kovats retention indices have been quantitatively modeled by using a large set of molecular descriptors generated by software Dragon. Best and very similar performances for prediction have been obtained by a partial least squares regression (PLS) model using all considered 529 descriptors, and a multiple linear regression (MLR) model using only 15 descriptors obtained by a stepwise feature selection. The standard deviations of the prediction errors (SEP), were estimated in four experiments with differently distributed training and prediction sets. For the best models SEP is about 80 retention index units, corresponding to 2.1-7.2% of the covered retention index interval of 1110-3870. The molecular properties known to be relevant for GC retention data, such as molecular size, branching and polar functional groups are well covered by the selected 15 descriptors. The developed models support the identification of substances in forensic analytical work by GC-MS in cases the retention data for candidate structures are not available.
Asunto(s)
Plaguicidas/análisis , Preparaciones Farmacéuticas/análisis , Calibración , Bases de Datos Factuales , Medicina Legal , Conformación Molecular , Análisis de Regresión , Reproducibilidad de los Resultados , Programas InformáticosRESUMEN
One of the goals of the EU-Project AMONCO (Advanced Prediction, Monitoring and Controlling of Anaerobic Digestion Process Behaviour towards Biogas Usage in Fuel Cells) is to create a control tool for the anaerobic digestion process, which predicts the volumetric organic loading rate (Bv) for the next day, to obtain a high biogas quality and production. The biogas should contain a high methane concentration (over 50%) and a low concentration of components toxic for fuel cells, e.g. hydrogen sulphide, siloxanes, ammonia and mercaptanes. For producing data to test the control tool, four 20 l anaerobic Continuously Stirred Tank Reactors (CSTR) are operated. For controlling two systems were investigated: a pure fuzzy logic system and a hybrid-system which contains a fuzzy based reactor condition calculation and a hierachial neural net in a cascade of optimisation algorithms.