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Machine-learning prediction of biomass chemical composition using derivative thermogravimetric data of different biomass feedstocks
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Chemical Engineering.ORCID iD: 0000-0001-9463-2102
Department of Mechanical Engineering, School of Engineering, SR University, Warangal 506371, India.
Energy Research Technology Group, CSIR-Central Mechanical Engineering Research Institute, Durgapur, West Bengal 713209, India.
Department of Mechanical Engineering, Indian Institute of Engineering Science and Technology, Shibpur, West Bengal 711103, India.
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2026 (English)In: Scientific Reports, E-ISSN 2045-2322, Vol. 16, no 1, article id 25132Article in journal (Refereed) Published
Abstract [en]

The behaviour of biomass in bioenergy and biorefinery processes is determined by its contents of cellulose, hemicellulose, and lignin. The conventional wet chemical methods used to determine these fractions are reliable but time-consuming and laborious. This study attempts to determine whether these fractions can be adequately predicted from derivative thermogravimetric (DTG) data alone. A total of 75 biomass samples, including bamboo, agricultural residues, shells, and binary blends, were used. In addition, we calculated 13 simple, physically meaningful descriptors from each DTG curve (67 points from 27 to 687 °C), including peak height and temperature, areas under fixed-temperature windows, and area ratios. We trained seven algorithms, one for each component: Random Forest, Gradient Boosting, Extreme Gradient Boosting, Ridge, Partial Least Squares, Support Vector Regression, and k-Nearest Neighbours. All models were evaluated using nested leave-one-out cross-validation, with parameters optimised in the loop, and model stability was assessed with repeated fivefold cross-validation. The engineered descriptors improved every component. Cellulose was predicted with moderate accuracy (cross-validated R2 of about 0.50 to 0.56, RMSE about 6.8%). Hemicellulose was weaker (R2 about 0.38- 0.43, RMSE about 4.8%). Lignin could not be predicted reliably (stable R2 about 0.13). The reason is physical: lignin decomposes slowly over a wide temperature range that overlaps with those of the other two components. SHAP and permutation analysis tied the predictions to sensible temperature regions. The study shows what DTG-based prediction can and cannot do across feedstocks, and it provides an open, reproducible pipeline.

Place, publisher, year, edition, pages
Nature Research , 2026. Vol. 16, no 1, article id 25132
Keywords [en]
Biomass, Derivative thermogravimetry, Cellulose, Hemicellulose, Lignin, Machine learning, Cross-validation, Feature engineering
National Category
Other Chemical Engineering
Research subject
Biochemical Process Engineering
Identifiers
URN: urn:nbn:se:ltu:diva-119529DOI: 10.1038/s41598-026-65442-3ISI: 001848944600007Scopus ID: 2-s2.0-105047014760OAI: oai:DiVA.org:ltu-119529DiVA, id: diva2:2097230
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Fulltext license: CC BY

Available from: 2026-09-01 Created: 2026-09-01 Last updated: 2026-09-01Bibliographically approved

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Pattanayak, SatyajitAntonopoulou, Io

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