Year: 2026
Type: article
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.
Authors: NILS KÜCHENMEISTER, ALEX IVLIEV, MARKUS KRÖTZSCH
Institution: Technische Universität Dresden
Language: English
Subfield: Spectroscopy
Field: Chemistry
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,550
OpenAlex ID: W4417531124