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Alex Ivliev (Diskussion | Beiträge)
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Markus Krötzsch (Diskussion | Beiträge)
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{{Inproceedings
{{Inproceedings
|Referiert=0
|Referiert=1
|Title=Towards Mass Spectrum Analysis with ASP
|Title=Towards Mass Spectrum Analysis with ASP
|To appear=1
|To appear=0
|Year=2024
|Year=2024
|Month=Dezember
|Month=Oktober
|Booktitle=Logic Programming and Nonmonotonic Reasoning
|Booktitle=Proc. of the 17th International Conference on Logic Programming and Nonmonotonic Reasoning (LPNMR 2024)
|Pages=200-214
|Pages=200-214
|Publisher=Springer
|Publisher=Springer
|Editor=Carmine Dodaro, Gopal Gupta, Maria Vanina Martinez
|Editor=Carmine Dodaro, Gopal Gupta, Maria Vanina Martinez
|Series=Lecture Notes in Computer Science
|Series=LNCS
|Volume=15245
|Volume=15245
}}
}}
{{Publikation Details
{{Publikation Details
|Abstract=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.
|Abstract=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.
|ISBN=978-3-031-74208-8
|ISSN=0302-9743
|Download=LPNMR2024-Küchenmeister.pdf
|Download=LPNMR2024-Küchenmeister.pdf
|Slides=LPNMR2024 Kuechenmeister Slides.pdf
|Slides=LPNMR2024 Kuechenmeister Slides.pdf
|Link=https://tools.iccl.inf.tu-dresden.de/genmol/
|Link=https://tools.iccl.inf.tu-dresden.de/genmol/
|DOI Name=Springer
|DOI Name=10.1007/978-3-031-74209-5_16
|Projekt=CPEC, InnoSale, SECAI, ScaDS.AI
|Projekt=CPEC, InnoSale, SECAI, ScaDS.AI
|Forschungsgruppe=Wissensbasierte Systeme
|Forschungsgruppe=Wissensbasierte Systeme
}}
{{Forschungsgebiet Auswahl
|Forschungsgebiet=Answer Set Programming
}}
{{Forschungsgebiet Auswahl
|Forschungsgebiet=Regelbasiertes Schließen
}}
{{Forschungsgebiet Auswahl
|Forschungsgebiet=Nichtmonotones Schließen
}}
{{Forschungsgebiet Auswahl
|Forschungsgebiet=Wissensrepräsentation und logisches Schließen
}}
}}

Aktuelle Version vom 17. April 2025, 14:54 Uhr

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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
In Carmine Dodaro, Gopal Gupta, Maria Vanina Martinez, eds., Proc. of the 17th International Conference on Logic Programming and Nonmonotonic Reasoning (LPNMR 2024), volume 15245 of LNCS, 200-214, October 2024. Springer
  • 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
The final publication is available at Springer via http://dx.doi.org/10.1007/978-3-031-74209-5_16. 
@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 = {Proc. of the 17th International Conference on Logic Programming
               and Nonmonotonic Reasoning (LPNMR 2024)},
  series    = {LNCS},
  volume    = {15245},
  publisher = {Springer},
  year      = {2024},
  month     = {October},
  pages     = {200-214},
  doi       = {10.1007/978-3-031-74209-5_16}
}
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