Determination of aliphatic and phenolic hydroxyl groups in lignin by chemometric analysis of FTIR spectroscopic data, TAPPI Journal October 2025

 
ABSTRACT: Lignin’s potential as a source of sustainable aromatic compounds is significant, but its utilization is
currently limited by its chemical reactivity. Chemical reactivity of lignin depends on the present functional groups, such as hydroxyl, methoxy, and carbonyl groups. Therefore, in this study, multivariate analysis-based chemometric models have been developed for rapid determination of aliphatic hydroxyl (Alp-OH) and phenolic hydroxyl (Ph-OH) groups in lignin samples.

Two chemometric models, principal component regression (PCR) and partial least squares regression (PLSR), were established with Fourier transform infrared spectroscopy (FTIR) spectral data of 28 lignin samples. Both the models were developed based on raw and pretreated spectroscopic data with Savitky-Golay (S-G) filtering and standard normal variate (SNV) and multiplicative scatter correction (MSC). The predictive performance of the PLSRmodel is better for predicting Alp-OH (R2 = 0.94%), syringyl-OH (R2 = 0.96%), guaiacyl-OH (R2 = 0.98%), p-hydroxyphenyl (R2 = 0.93%), and total Ph-OH groups (R2 = 0.97%) with the data pretreated by MSC. Finally, the predicted results of these parameters for three new samples for the developed models are found to be very close to the estimated values by NMR.

 
TAPPI conference proceedings and presentations, technical papers, and publication articles provide technical and management data and solutions on topics covering the Pulp, Paper, Tissue, Corrugated Packaging, Flexible Packaging, Nanotechnology and Converting Industries.

Simply select the quantity, add to your cart and your conference paper, presentation or article will be available for immediate download.
Determination of aliphatic and phenolic hydroxyl groups in l
ABSTRACT: Lignin’s potential as a source of sustainable aromatic compounds is significant, but its utilization is currently limited by its chemical reactivity. Chemical reactivity of lignin depends on the present functional groups, such as hydroxyl, methoxy, and carbonyl groups. Therefore, in this study, multivariate analysis-based chemometric models have been developed for rapid determination of aliphatic hydroxyl (Alp-OH) and phenolic hydroxyl (Ph-OH) groups in lignin samples. Two chemometric models, principal component regression (PCR) and partial least squares regression (PLSR), were established with Fourier transform infrared spectroscopy (FTIR) spectral data of 28 lignin samples. Both the models were developed based on raw and pretreated spectroscopic data with Savitky-Golay (S-G) filtering and standard normal variate (SNV) and multiplicative scatter correction (MSC). The predictive performance of the PLSR model is better for predicting Alp-OH (R2 = 0.94%), syringyl-OH (R2 = 0.96%), guaiacyl-OH (R2 = 0.98%), p-hydroxyphenyl (R2 = 0.93%), and total Ph-OH groups (R2 = 0.97%) with the data pretreated by MSC. Finally, the predicted results of these parameters for three new samples for the developed models are found to be very close to the estimated values by NMR.
0.00

New Releases

TAPPI PRESS Catalog eBook 2026


Experience the Power of Publications in 2026


Open
 

Kraft Recovery Boilers, Third Edition  


Sponsored by the Recovery Boiler Program R&D Subcommittee of the American Forest & Paper Association (AF&PA) and published by TAPPI Press.


Purchase
 

Handbook For Pulp and Paper Technologists (The SMOOK Book), Fourth Edition

The best-selling text to introduce the entire technology of pulp and paper manufacture.

Purchase
 

Guidelines for Safe Assessment and Operation of Yankee Dryers  


A project of the Yankee Dryer Safety & Reliability Committee.

Purchase
 

Check our newest additions.


TAPPI Press offers some of the most in-depth resources and references for the forest products and related industries. 

See More
   
 

Available for Purchase – Conference Proceedings


TAPPI maintains a record of key conference papers, presentations, and other conference publications, available for purchase in a variety of formats.

See More