Mass spectrometry (MS) is a key technology for the analysis of small molecules. For the identification and structural elucidation of novel molecules, new approaches beyond straightforward spectral comparison are required. In this review, we will cover computational methods that help with the identification of small molecules by analyzing fragmentation MS data. We focus on the four main approaches to mine a database of metabolite structures, that is rule‐based fragmentation spectrum prediction, combinatorial fragmentation, competitive fragmentation modeling, and molecular fingerprint prediction. © 2016 Wiley Periodicals, Inc. Mass Spec Rev 36:624–633, 2017

中文翻译：

---

挖掘分子结构数据库：基于碎片质谱数据鉴定小分子

质谱（MS）是分析小分子的关键技术。为了鉴定和阐明新型分子，需要超越直接光谱比较的新方法。在这篇综述中，我们将介绍通过分析碎片质谱数据来帮助识别小分子的计算方法。我们将重点放在挖掘代谢物结构数据库的四种主要方法上，即基于规则的碎裂谱预测，组合碎裂，竞争碎裂建模和分子指纹预测。©2016 Wiley Periodicals，Inc.质谱修订版36：624–633，2017年