Work

Lignonaut: designing diverse combinatorial libraries for the exploration and annotation of lignin oligomer spaces

Year: 2026

Type: article

Abstract: Lignins are a polymeric, renewable resource with remarkable structural diversity. Research is being conducted into the valorisation of lignins into value-added products. The absence of experimental libraries, in particular for process-modified oligomers, hampers analytical feedback to these valorisation efforts. Stochastic methods for generating libraries in-silico have been proposed, but were not designed for use with popular techniques such as high-resolution mass spectrometry. To resolve this, we developed Lignonaut, which is a toolkit for designing lignin libraries through virtual combinatorial synthesis. To ensure high interpretability we also developed new, diversity-oriented nomenclature for lignin oligomers, upon which an efficient SMILES translation algorithm could be built. Libraries of up to 10 7 oligomers could be generated, in linear time, and at a rate of 10 6 per minute. Scientific contribution Lignonaut applies virtual combinatorial synthesis to exhaustively map lignin chemical spaces for e.g. high-resolution mass spectrometry. It is fast and can account for the high degree of isomerism in lignin oligomers, which were major limitations of previous stochastic approaches.

Source: Journal of Cheminformatics

DOI: 10.1186/s13321-026-01202-9

Authors: Mynta Norberg, Margareta Sandahl, Peter Spégel

Institution: Lund University

Language: English

Topic: Lignin and Wood Chemistry

Subfield: Biomedical Engineering

Field: Engineering

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,390

Funder: Lunds Universitet