Original Study on Mathematical Models for Analysis of Cellulose Water Content from Absorbance/wavenumber Shifts in ATR FT-IR Spectrum

Overview

Journal Sci Rep

Specialty Science

Date 2022 Nov 17

PMID 36396855

Authors

Stefan Cichosz

Anna Masek

Katarzyna Dems-Rudnicka

Affiliations

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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 (R) was given for each calculation. While model exhibited R > 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 R > 90%. The highest value of R = 98.7% and standard error of prediction SEP = 0.3wt.% have been assigned to the maximum from 3339 to 3327 cm (-OH), proving ATR FT-IR usefulness in quantitative analysis.

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PMID: 38066105 PMC: 10709645. DOI: 10.1038/s41598-023-48850-7.

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