Original study on mathematical models for analysis of cellulose water content from absorbance/wavenumber shifts in ATR FT-IR spectrum

Abstract

The aim of this research was to evaluate the applicability of the attenuated total reflectance Fourier-transform infrared (ATR FT-IR) spectroscopy in the quantitative analysis of the moisture content in cellulose (from 0.5 to 11.0 wt.%). Innovatively, this work describes the variations in both absorbance and wavenumber of 16 absorption bands plotted as a function of cellulose water amount measured with Karl-Fischer titration. Different regression models were investigated (simple linear, semilogarithmic, power) and the adjusted coefficient of determination (R2) was given for each calculation. While model exhibited R2 > 90%, the standard error of calibration (SEC) was presented and an external validation has been performed. Regarding the absorbance-water content relationship, data recorded for sixteen peaks was successfully fitted with linear functions exhibiting R2 > 90%. The highest value of R2 = 98.7% and standard error of prediction SEP = 0.3wt.% have been assigned to the maximum from 3339 to 3327 cm−1 (–OH), proving ATR FT-IR usefulness in quantitative analysis.