Towards Mass Spectrum Analysis with ASP
This work addresses the challenge of mass spectrum analysis for chemists, but it appears incremental as it applies ASP to a known bottleneck with canonical representations.
The paper tackles the combinatorial problem of determining molecular structures from mass spectrometry data using Answer Set Programming (ASP), achieving correctness over a large set of known structures and comparing quality and performance to other methods and a commercial tool.
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. Under consideration in Theory and Practice of Logic Programming (TPLP).