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-lin e by both Raman and LR spectroscopic techniques using optical probes. The p rocess 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; the refore the spectral results from Raman and IR were analysed using both soft and hard modelling programs and the results compared to off-line NMR analy sis of extracted samples and hydrogen consumption. The reaction is non-idea l, being a heterogeneous slurry (solid, liquid and gas phases all exist) of varying temperature. Nevertheless, quite good agreement is found between s oft modelling, hard modelling and independent NMR and hydrogen consumption results. Copyright (C) 2000 John Wiley & Sons, Ltd.