用ASP推理化学分子结构，提升质谱分析准确率
Towards Mass Spectrum Analysis with ASP
- 用答案集编程构建分子结构的规范表示，压缩搜索空间
- 在已知分子上验证正确性，比商用工具更高效
- 适合化学信息学与逻辑编程研究者参考
本文提出一种新的答案集编程（ASP）应用，基于质谱中元素和结构片段的相对丰度，推断化学样品的分子结构。为应对该组合问题的指数级搜索空间，我们设计了分子结构的规范表示方法，并实现基于此的ASP求解器。在大量已知分子结构上评估了实现的正确性，并与其它ASP对称性破缺方法及一款商业分析化学工具进行了质量与性能对比。结果表明，本方法在准确性和效率上均具优势。
原文摘要 · Abstract (English)
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).
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