A multiway spectral analysis model to monitor the kinetic chlorination reaction of caffeine and determine its content in commercial liquid and solid drinks

A multiway data analysis model, namely parallel factor analysis (PARAFAC) was proposed to decompose a threeway array of second-order kinetic UV measurements, for the chlorination reaction of caffeine with NaOCl, into a set of the spectra, time, and concentration matrices. The multiway resolution provided the simultaneous estimation of spectral, kinetic, and quantitative analysis of caffeine. The ability of the PARAFAC tool was checked by analyzing the validation samples in the presence of interferences. The added recovery and relative standard deviations for caffeine in the spiked samples were calculated as 99.1%-99.5% and 0.52%-1.34% for Iced Coffee Black liquid coffee (ICB), 99.5%-103.0% and 0.42%-1.03% for Jacobs Monarch Gold 100% Instant Coffee (JMG) and 99.5%-101.4% and 0.11%-0.13% for caykur Black Filter (Suzen) Bag Tea (BTB). Caffeine in commercial drinks was analyzed using the concentration matrices of the PARAFAC application. The PARAFAC results were statistically compared to those obtained by the developed UPLC method.

Automated summary

A parallel factor analysis (PARAFAC) model was proposed to decompose second-order kinetic UV measurements of caffeine chlorination reaction into spectra, time, and concentration matrices. The PARAFAC tool provided simultaneous estimation of caffeine's spectral, kinetic, and quantitative analysis. Validation samples with interferences were used to check the ability of the PARAFAC model. Caffeine in commercial drinks was analyzed using the concentration matrices of the PARAFAC application, and the results were compared to the UPLC method.