Deduction of connectivity features of pseudomonomolecular reaction networks from thin-zone-TAP-data

This paper proposes a novel procedure to determine connectivity features of catalytic reaction networks, preassumed only pseudomonomolecular, through thin-zone temporal analysis of products. The procedure is based on the calculation of values of the so-called kinetic transfer functions in equally spaced points of the frequency domain, relying on the model-free Y-procedure. The symbolic form of kinetic transfer functions is shown to reflect connectivity features of the reaction network, more specifically the total and minimum number of reaction intermediates between gas phase reactants and products. Visualization of the calculated transfer function values in Bode plots is proposed to identify trends and limit values of modulus and phase. It is shown how these observations can be directly translated into the aforementioned connectivity features. The practical feasibility of the approach is confirmed on the base of synthetic data containing typical noise, especially spectrally localized noise as caused by electromagnetic interference of the mass spectrometer.

► Kinetic transfer functions reflect features of catalytic reaction networks. ► Values of kinetic transfer functions can be calculated from experiments. ► Visualization allows model-free deduction of the features. ► The practical feasibility is confirmed on the basis of synthetic data.