2016年天然产物去重复化的串联质谱手动方法

CASMI 2016: A manual approach for dereplication of natural products using tandem mass spectrometry.

作者信息

Nikolić Dejan

机构信息

UIC/NIH Center for Botanical Dietary Supplements Research, Department of Medicinal Chemistry and Pharmacognosy, University of Illinois College of Pharmacy, 833 S. Wood St. M/C 781, Chicago, IL 60612.

出版信息

Phytochem Lett. 2017 Sep;21:292-296. doi: 10.1016/j.phytol.2017.01.006. Epub 2017 Feb 4.

DOI:10.1016/j.phytol.2017.01.006

PMID:28966697

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5613954/

Abstract

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 2 ranked candidate for four challenges and was declared the winner of this category Pitfalls and challenges encountered during data interpretation are discussed.

摘要

小分子鉴定关键评估（CASMI）竞赛是一项旨在对从原始质谱数据中鉴定小分子的手动和自动化策略进行公正测试的活动。在该竞赛中，为参与者提供了一组高分辨率质谱和串联质谱数据，并要求他们鉴定未知结构。CASMI 2016是该竞赛的第四轮，作者参加了类别1：使用手动方法最佳鉴定天然产物。使用碎片和中性丢失分析、文献查阅、手动数据库搜索、演绎逻辑和经验相结合的方法对提供的高分辨率质谱数据进行了手动解读。在18项挑战中，作者提交了14项挑战的正确结构作为主要候选结构，4项挑战的2个排名候选结构，并被宣布为该类别的获胜者。文中讨论了数据解读过程中遇到的陷阱和挑战。

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