Synapt OzID data set

Lipidomics is the study of lipids (fats) and the roles that they play in biology and biochemistry. Contemporary lipidomics relies heavily on workflows combining liquid chromatography with mass spectrometry. While such strategies typically provide evidence for many hundreds of lipid species in biological extracts, they can also belie an even greater molecular complexity arising from the presence of isomeric lipids, such as carbon-carbon double bond positional isomers. Ozone-induced dissociation (OzID) is an ion activation technology that exploits the gas-phase reaction between mass-selected ions and ozone inside a mass spectrometer and has been effectively employed to determine position(s) of double bonds in complex lipids. This data set, and the accompanying manuscript, describe the implementation of OzID on a contemporary mass spectrometer (Waters Synapt G2-Si) to provide faster ozonolysis reactions, and the data resulting from coupling liquid chromatography to OzID on this platform. This record contains all of the original data files acquired and used to create the figures presented in "High pressure ozone-induced dissociation for lipid structure elucidation on fast chromatographic timescales," published in Analytical Chemistry in 2017 (DOI: 10.1021/acs.analchem.7b00268).脂质组学（Lipidomics）是研究脂质（即脂肪）及其在生物学与生物化学中发挥作用的学科。当前主流的脂质组学分析流程高度依赖液相色谱（LC）-质谱（MS）联用技术，尽管此类方法可从生物样本中鉴定出数百种脂质物种，但往往难以分辨关键的结构异构物，尤其是仅碳-碳双键位置存在差异的异构脂质。臭氧诱导解离（OzID）是一种离子激活技术，其利用质谱仪内质量选择离子与臭氧的气相反应，可精准测定复杂脂质中双键的位置。本数据集与随附手稿详细描述了在沃特世Synapt G2-Si质谱仪上部署OzID技术以加速臭氧分解反应的过程，以及该平台上液相色谱与OzID联用所产生的实验数据。本数据集包含2017年发表于《分析化学》（Analytical Chemistry）的论文《快速色谱时间尺度下用于脂质结构解析的高压臭氧诱导解离》（DOI:10.1021/acs.analchem.7b00268）中所有用于生成图表的原始质谱数据文件，同时附带补充元数据与文档。