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Molecular structural dataset of lignin macromolecule elucidating experimental structural compositions.

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.

SUBMITTER: Eswaran SCD

PROVIDER: S-EPMC9588021 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature

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Molecular structural dataset of lignin macromolecule elucidating experimental structural compositions.

Eswaran Sudha Cheranma Devi SCD Subramaniam Senthil S Sanyal Udishnu U Rallo Robert R Zhang Xiao X

Scientific data 20221022 1

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, pheny ...[more]

PMID: 36273011

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Project description:BackgroundThe emerging cellulosic bioethanol industry will generate huge amounts of lignin-rich residues that may be converted into biogas by anaerobic digestion (AD) to increase the output of energy carriers from the biorefinery plants. The carbohydrates fraction of lignocellulosic biomass is degradable, whereas the lignin fraction is generally considered difficult to degrade during AD. The objective of this study was to investigate the feasibility of biogas production by AD from hydrolysis lignin (HL), prepared by steam explosion (SE) and enzymatic saccharification of birch. A novel nylon bag technique together with two-dimensional nuclear magnetic resonance spectroscopy, pyrolysis-gas chromatography-mass spectrometry (Py-GC/MS), and Fourier transform infrared (FTIR) spectroscopy was used to identify recalcitrant and degradable structures in the lignin during AD.ResultsThe HL had a lignin content of 80% which included pseudo-lignin and condensed-lignin structures resulting from the SE pretreatment. The obtained methane yield from HL was almost twofold higher than the theoretical methane from the carbohydrate fraction alone, indicating that part of the lignin was converted to methane. Characterization of the undegradable material after AD revealed a substantial loss of signals characteristic for carbohydrates and lignin-carbohydrate complexes (LCC), indicating conversion of these chemical components to methane during AD. The β-O-4' linkage and resinol were not modified as such in AD, but major change was seen for the S/G ratio from 5.8 to 2.6, phenylcoumaran from 4.9 to 1.0%, and pseudo-lignin and condensed-lignin were clearly degraded. Scanning electron microscopy and simultaneous thermal analysis measurements demonstrated changes in morphology and thermal properties following SE pretreatment and AD. Our results showed that carbohydrate, LCC, pseudo-lignin, and condensed-lignin degradation had contributed to methane production. The energy yield for the combined ethanol production and biogas production was 8.1 MJ fuel per kg DM of substrate (4.9 MJ/kg from ethanol and 3.2 MJ/kg from methane).ConclusionThis study shows the benefit of using a novel bag technique together with advanced analytical techniques to investigate the degradation mechanisms of lignin during AD, and also points to a possible application of HL produced in cellulosic bioethanol plants.

Dataset Information

Molecular structural dataset of lignin macromolecule elucidating experimental structural compositions.

Publications

Molecular structural dataset of lignin macromolecule elucidating experimental structural compositions.

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