Molecular structural dataset of lignin macromolecule elucidating experimental structural compositions

Eswaran, Sudha cheranma devi; Subramaniam, Senthil; Sanyal, Udishnu; Rallo, Robert; Zhang, Xiao

doi:10.1038/s41597-022-01709-4

Molecular structural dataset of lignin macromolecule elucidating experimental structural compositions

Journal Article · Sat Oct 22 00:00:00 EDT 2022 · Scientific Data

DOI:https://doi.org/10.1038/s41597-022-01709-4· OSTI ID:1894373

; Subramaniam, Senthil; Sanyal, Udishnu; ; Zhang, Xiao

Abstract

Lignin is one of the most abundant biopolymers in nature and has great potential to be transformed into high-value chemicals. However, the limited availability of molecular structure data hinders its potential industrial applications. Herein, we present the Lignin Structural (LGS) Dataset that includes the molecular structure of milled wood lignin focusing on two major monomeric units (coniferyl and syringyl), and the six most common interunit linkages (phenylpropane β-aryl ether, resinol, phenylcoumaran, biphenyl, dibenzodioxocin, and diaryl ether). The dataset constitutes a unique resource that covers a part of lignin’s chemical space characterized by polymer chains with lengths in the range of 3 to 25 monomer units. Structural data were generated using a sequence-controlled polymer generation approach that was calibrated to match experimental lignin properties. The LGS dataset includes 60 K newly generated lignin structures that match with high accuracy (~90%) the experimentally determined structural compositions available in the literature. The LGS dataset is a valuable resource to advance lignin chemistry research, including computational simulation approaches and predictive modelling.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDA, National Institute of Food and Agriculture (NIFA); USDOE; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Bioenergy Technologies Office

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1894373

Alternate ID(s):: OSTI ID: 1898136

Report Number(s):: PNNL-SA-178268; 647; PII: 1709

Journal Information:: Scientific Data, Journal Name: Scientific Data Journal Issue: 1 Vol. 9; ISSN 2052-4463

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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