Estimating the rate constant in second-order kinetics using hard-soft-net analyte signal (HS-NAS) method

Rank deficiency is the major problem associated with the chemometrics modeling of the second-order chemical reactions of the form of A + B → C. In this article, the application of the hard-soft-net analyte signal (HS-NAS), as a newly proposed method in our research group, is described for modeling of second-order reactions. This combined hard-soft method is based on the net analyte signal (NAS) concept, which is defined as a part of total signal that is directly related to the concentration of the component of interest. Therefore, concentration changes versus time can be obtained by calculating NAS for any chemical species involved in the reaction without requiring any pure component spectra or extra runs. The power of the method was verified by applying it to the resolution of simulated data sets containing noises added at different levels. The resolution of the second-order reaction between amoxicillin and 1, 2-naphthoqoinone was also tested as a real chemical system.