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

Norberg, Mynta LU ; Sandahl, Margareta LU orcid and Spégel, Peter LU (2026) In Journal of Cheminformatics 18.
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... (More)
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 107 oligomers could be generated, in linear time, and at a rate of 106 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. (Less)
Please use this url to cite or link to this publication:
author
; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
lignin, cheminformatics, hrms, combinatorial algorithm, smiles, virtual synthesis
in
Journal of Cheminformatics
volume
18
article number
68
pages
10 pages
publisher
ChemistryCentral
external identifiers
  • pmid:42169075
  • scopus:105039877111
ISSN
1758-2946
DOI
10.1186/s13321-026-01202-9
project
Expanding the Foundations for Applied Lignin Analysis
language
English
LU publication?
yes
id
6923efbe-3e0c-4b9c-9845-731ee6876e3a
date added to LUP
2026-05-26 15:45:32
date last changed
2026-05-31 04:00:16
@article{6923efbe-3e0c-4b9c-9845-731ee6876e3a,
  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<sup>7</sup> oligomers could be generated, in linear time, and at a rate of 10<sup>6</sup> per minute.<br/><br/>Scientific contribution<br/>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.}},
  author       = {{Norberg, Mynta and Sandahl, Margareta and Spégel, Peter}},
  issn         = {{1758-2946}},
  keywords     = {{lignin; cheminformatics; hrms; combinatorial algorithm; smiles; virtual synthesis}},
  language     = {{eng}},
  month        = {{05}},
  publisher    = {{ChemistryCentral}},
  series       = {{Journal of Cheminformatics}},
  title        = {{Lignonaut: designing diverse combinatorial libraries for the exploration and annotation of lignin oligomer spaces}},
  url          = {{http://dx.doi.org/10.1186/s13321-026-01202-9}},
  doi          = {{10.1186/s13321-026-01202-9}},
  volume       = {{18}},
  year         = {{2026}},
}