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A Rapid FTIR Spectroscopic Method for Estimation of Caffeine in Soft Drinks and Total Methylxanthines in Tea and Coffee
Author(s) -
Paradkar M.M.,
Irudayaraj J.
Publication year - 2002
Publication title -
journal of food science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.772
H-Index - 150
eISSN - 1750-3841
pISSN - 0022-1147
DOI - 10.1111/j.1365-2621.2002.tb08767.x
Subject(s) - caffeine , fourier transform infrared spectroscopy , chemometrics , chemistry , principal component analysis , partial least squares regression , principal component regression , second derivative , analytical chemistry (journal) , derivative (finance) , calibration , mathematics , chromatography , statistics , biology , physics , optics , mathematical analysis , financial economics , economics , endocrinology
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.