The Critical Assessment of Small Molecule Identification (CASMI) contest is an initiative designed as an unbiased test of manual and automated strategies for the identification of small molecules from raw mass spectrometric data. In this contest, the participants are provided a set of high resolution MS and MS/MS data and asked to identify the unknown structure. CASMI 2016 is the fourth round of this contest in which the author participated in Category 1: Best Identification of Natural Products using a manual approach. The provided high resolution mass spectrometric data were interpreted manually using a combination of fragment and neutral loss analysis, literature consultation, manual database searches, deductive logic and experience. Out of 18 challenges, the author submitted correct structures as lead candidates for 14 challenges and 2nd ranked candidate for four challenges and was declared the winner of this category Pitfalls and challenges encountered during data interpretation are discussed.

中文翻译：

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CASMI 2016：使用串联质谱法对天然产物进行重复复制的手动方法。

小分子鉴定关键评估（CASMI）竞赛是一项旨在从原始质谱数据鉴定小分子的手动和自动策略的无偏测试设计。在此竞赛中，向参与者提供了一组高分辨率MS和MS / MS数据，并要求他们识别未知结构。CASMI 2016是本次竞赛的第四轮，其中作者参加了类别1：使用手动方法进行天然产品的最佳识别。使用碎片和中性损失分析，文献咨询，手动数据库搜索，演绎逻辑和经验相结合，手动解释了提供的高分辨率质谱数据。在18个挑战中，