RESUMEN
The atmospheric partitioning of trifluoroacetic acid (TFA) in aerosol is a complex function of the size of suspended water droplets and their pH value. The unraveling of the affinity of TFA towards basic but not acidic conditions may be accomplished by providing an insight into the hydration pattern of undissociated TFA. Owing to rather scarce details on very dilute aqueous solutions of trifluoroacetic acid (TFA), we examined CF3COOD and CF3COONa solutions in D2O in the concentration range 0.001-0.1 mol dm-3 using transmission FTIR spectroscopy and computational methods. Besides detecting the signals originated from undissociated species in both CF3COOD (1787 cm-1 and 1766 cm-1 at c0 = 0.1 mol dm-3) and CF3COONa (1807 cm-1 at c0 = 0.1 mol dm-3) D2O solutions, through computational techniques we identified different TFA hydrates that contribute to the complexity of the spectral appearance. The combination of experimental and computational data suggested the concentration dependence of the predominant hydrogen bonding pattern of TFA. The results obtained in this work should help in understanding the partitioning of TFA into micron-size water droplets in the atmosphere in molecular and structural terms, i.e. the eventual stability of a hydrated complex for a particular TFA conformer.
RESUMEN
Transmission Fourier transform infrared (FTIR) spectroscopic method using 100 µm KCl cell was applied for the determination of total polar compounds (TPC), carbonyl value (CV), conjugated diene (CD) and conjugated triene (CT) in canola oil (CLO) during potato chips frying at 180 °C. The calibration models were developed for TPC, CV, CD and CT using partial least square (PLS) chemometric technique. Excellent regression coefficients (R(2)) and root mean square error of prediction values for TPC, CV, CD and CT were found to be 0.999, 0.992, 0.998 and 0.999 and 0.809, 0.690, 1.26 and 0.735, respectively. The developed calibration models were applied on samples of canola oil drawn during potato chips frying process. A linear relationship was obtained between CD and TPC with a good correlation of coefficient (R(2)=0.9816). Results of the study clearly indicated that transmission FTIR-PLS method could be used for quick and precise evaluation of oxidative changes during the frying process without using any organic solvent.