Software applications for high resolution mass spectrometry (HRMS)-based non-targeted analysis (NTA) continue to enhance chemical identification capabilities. Given the variety of available applications, determining the most fit-for-purpose tools and workflows can be difficult. The Critical Assessment of Small Molecule Identification (CASMI) contests were initiated in 2012 to provide a means to evaluate compound identification tools on a standardized set of blinded tandem mass spectrometry (MS/MS) data. Five CASMI contests have resulted in recommendations, publications, and invaluable datasets for practitioners of HRMS-based screening studies. The US Environmental Protection Agency’s (EPA) CompTox Chemicals Dashboard is now recognized as a valuable resource for compound identification in NTA studies. However, this application was too new and immature in functionality to participate in the five previous CASMI contests. In this work, we performed compound identification on all five CASMI contest datasets using Dashboard tools and data in order to critically evaluate Dashboard performance relative to that of other applications. CASMI data was accessed via the CASMI webpage and processed for use in our spectral matching and identification workflow. Relative to applications used by former contest participants, our tools, data, and workflow performed well, placing more challenge compounds in the top five of ranked candidates than did the winners of three contest years and tying in a fourth. In addition, we conducted an in-depth review of the CASMI structure sets and made these reviewed sets available via the Dashboard. Our results suggest that Dashboard data and tools would enhance chemical identification capabilities for practitioners of HRMS-based NTA.

中文翻译：

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用EPA识别工具回顾五年的CASMI竞赛。

基于高分辨率质谱（HRMS）的非目标分析（NTA）的软件应用程序继续增强了化学识别功能。考虑到可用应用程序的多样性，确定最适合目的的工具和工作流程可能很困难。小分子鉴定的关键评估（CASMI）竞赛于2012年启动，目的是提供一种方法，用于根据标准化的双盲串联质谱（MS / MS）数据集评估化合物鉴定工具。五个CASMI竞赛为基于HRMS的筛选研究的从业人员提供了建议，出版物和宝贵的数据集。现在，美国环境保护署（EPA）的CompTox化学品仪表板是NTA研究中化合物鉴定的宝贵资源。然而，该应用程序太新了，功能还不成熟，无法参加之前的五次CASMI竞赛。在这项工作中，我们使用仪表板工具和数据对所有五个CASMI竞赛数据集进行了化合物识别，以严格评估仪表板相对于其他应用程序的性能。可通过CASMI网页访问CASMI数据，并对其进行处理以用于我们的光谱匹配和识别工作流程。相对于以前的竞赛参与者使用的应用程序，我们的工具，数据和工作流程表现良好，与前三年竞赛的获胜者和竞赛者的第四名相比，在排名前五位的候选人中所占比例更高的挑战化合物。此外，我们对CASMI结构集进行了深入审查，并通过仪表板提供了这些审查集。