Towards Mass Spectrum Analysis with ASP

Nils KüchenmeisterNils Küchenmeister, Alex IvlievAlex Ivliev, Markus KrötzschMarkus Krötzsch

ISBN: 978-3-031-74208-8
ISSN: 0302-9743
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Nils Küchenmeister, Alex Ivliev, Markus Krötzsch
Towards Mass Spectrum Analysis with ASP
In Carmine Dodaro, Gopal Gupta, Maria Vanina Martinez, eds., Logic Programming and Nonmonotonic Reasoning, volume 15245 of Lecture Notes in Computer Science, 200-214, October 2024. Springer, Cham

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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.
Weitere Informationen unter:Further Information: Link
Projekt:Project: CPEC, InnoSale, SECAI, ScaDS.AI
Forschungsgruppe:Research Group: Wissensbasierte SystemeKnowledge-Based Systems

@inproceedings{KIK2024,
  author    = {Nils K{\"{u}}chenmeister and Alex Ivliev and Markus
               Kr{\"{o}}tzsch},
  title     = {Towards Mass Spectrum Analysis with {ASP}},
  editor    = {Carmine Dodaro and Gopal Gupta and Maria Vanina Martinez},
  booktitle = {Logic Programming and Nonmonotonic Reasoning},
  series    = {Lecture Notes in Computer Science},
  volume    = {15245},
  publisher = {Springer, Cham},
  year      = {2024},
  month     = {October},
  pages     = {200-214},
  doi       = {https://doi.org/10.1007/978-3-031-74209-5_16}
}