Identifying mixture components is a well-known challenge in analytical chemistry. The Inverted Library Search Algorithm is a recently proposed method for identifying mixture components using in-source collision induced dissociation (is-CID) mass spectra of a query mixture and a reference library of pure compound is-CID mass spectra ( J. Am. Soc. Mass Spectrom. 2021, 32 (7), 1725−1734). This article presents several subtle but important advances to the algorithm, including updated compound matching strategies that improve result explainability and spectral filtering to better handle noisy mass spectra as is often observed with real-world samples such as seized drug evidence.

中文翻译：

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用于混合物分析的倒库搜索算法的更新

识别混合物成分是分析化学中众所周知的挑战。反向库搜索算法是最近提出的一种方法，用于使用查询混合物的源内碰撞诱导解离 (is-CID) 质谱和纯化合物 is-CID 质谱的参考库 ( J. Am. Soc . 质谱. 2021 , 32 (7), 1725−1734)。本文介绍了该算法的几个微妙但重要的进步，包括更新的化合物匹配策略，提高了结果的可解释性和光谱过滤，以更好地处理嘈杂的质谱，这在现实世界的样本中经常观察到，例如缉获的药物证据。