Modern tools for reaction monitoring: hard and soft modelling of 'non-ideal', on-line acquired spectra
The catalytic hydrogenation of 1-chloro-2-nitrobenzene was monitored on-line by both Raman and LR spectroscopic techniques using optical probes. The process was performed initially with a standard Pt/C catalyst and again with a vanadate-modified Pt/C catalyst. The goal of this work was to establish the effectiveness of different modelling approaches for such reactions; therefore the spectral results from Raman and IR were analysed using both soft and hard modelling programs and the results compared to off-line NMR analysis of extracted samples and hydrogen consumption. The reaction is non-ideal, being a heterogeneous slurry (solid, liquid and gas phases all exist) of varying temperature. Nevertheless, quite good agreement is found between soft modelling, hard modelling and independent NMR and hydrogen consumption results. Copyright (C) 2000 John Wiley & Sons, Ltd.
soft modelling spectroscopic reaction kinetics hard modelling or model-based fitting