Towards Mass Spectrum Analysis with ASP
Abstract
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.
Fields of Study & Subjects
Logic
Reasoning
and Knowledge
Biomedical Text Mining and Ontologies
Semantic Web and Ontologies
Publication details
- Journal / source
- Theory and Practice of Logic Programming
- Publisher
- Cambridge University Press (CUP)
- Pages
- 1–23
- Publication date
- 19 February 2026
- Language
- EN