A rapid Fourier Transform infrared (FTIR) spectroscopic method was developed to estimate caffeine in a variety of soft drinks and total methylxanthine content in tea and coffee using a single calibration model. FTIR spectrum of pure caffeine was characterized, and the 2 spectral regions of 1500 to 1800 cm ‐1 and 2800 to 3000 cm ‐1 were used for quantitative estimation using Partial least square (PLS) and principal component regression (PCR). FTIR spectroscopy with chemometrics using the PLS‐First derivative spectra could predict the caffeine content accurately up to an R 2 value greater than 0.99 and a standard error of prediction (SEP) of less than 3.2 with 5 factors in the model.
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Paradkar et al. (2002) studied this question.
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