Towards Mass Spectrum Analysis with ASP

Nils KüchenmeisterNils Küchenmeister, Alex IvlievAlex Ivliev, Markus KrötzschMarkus Krötzsch

Nils Küchenmeister, Alex Ivliev, Markus Krötzsch
Towards Mass Spectrum Analysis with ASP
Theory and Practice of Logic Programming, February 2026

Details
Bibtex

KurzfassungAbstract
We present a new use of Answer Set Programming (ASP) to discover the molecular structure of chemical samples based on the relative abundance of elements and structural fragments, as measured in mass spectrometry. To constrain the exponential search space for this combinatorial problem, we develop canonical representations of molecular structures and an ASP implementation that uses these definitions. We evaluate the correctness of our implementation over a large set of known molecular structures, and we compare its quality and performance to other ASP symmetry-breaking methods and to a commercial tool from analytical chemistry.
Projekt:Project: CPEC, CeTI, InnoSale, SECAI, ScaDS.AI
Forschungsgruppe:Research Group: Wissensbasierte SystemeKnowledge-Based Systems

@article{KIK2026,
  author    = {Nils K{\"{u}}chenmeister and Alex Ivliev and Markus
               Kr{\"{o}}tzsch},
  title     = {Towards Mass Spectrum Analysis with {ASP}},
  journal   = {Theory and Practice of Logic Programming},
  publisher = {Cambridge University Press},
  year      = {2026},
  month     = {February},
  doi       = {10.1017/S1471068426100398}
}