Abstract
Determination of reaction mechanism, rate constants and absorption spectra of reacting species are of primary interest in the investigation of a kinetic system. In this work, principal component analysis (PCA) and target factor analysis (TFA) were applied to deduce these kinetic parameters from synthetic multi-wavelength absorbance data of a two-step first-order consecutive reaction X 1 → k1 X 2 → k2 X 3. The Gaussian function was employed to generate absorption spectra of the constituting components. The effects of four variables, rate constant, peak height, resolution of absorption spectra and noise level, on the accuracy of the mathematical treatment were studied. PCA and TFA were found to be useful for investigating first-order consecutive reactions, even for noisy spectral data.
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