Plasma OzID data

This data accompanies the manuscript "Mapping unsaturation in human plasma lipids by data-independent ozone-induced dissociation" authored by David L. Marshall, Angela Criscuolo, Reuben S. E. Young, Berwyck L. J. Poad, Martin Zeller, Gavin E. Reid, Todd W. Mitchell and Stephen J. Blanksby (In Press).

Abstract:

Over 1500 different lipids have been reported in human plasma at the sum composition level. Yet the number of unique lipids present is surely higher, once isomeric contributions from double bond location(s) and fatty acyl regiochemistry are considered. In order to resolve this ambiguity, herein we describe the incorporation of ozone-induced dissociation (OzID) into data-independent shotgun lipidomics workflows on a high-resolution hybrid quadrupole-Orbitrap platform. In this configuration, [M+Na]+ ions generated by electrospray ionization of a plasma lipid extract were transmitted through the quadrupole in 1 Da segments. Reaction of mass-selected lipid ions with ozone in the octopole collision cell yielded diagnostic ions for each double bond position. The increased ozone concentration in this region significantly improved ozonolysis efficiency compared to prior implementations on linear ion-trap devices. This advance translates into increased lipidome coverage, and improvements in duty cycle for data-independent MS/MS analysis using shotgun workflows. Grouping all precursor ions with a common OzID neutral loss enables straightforward classification of the lipidome by unsaturation position (with respect to the methyl terminus). 2-dimensional maps obtained from this analysis provide a powerful visualization of structurally-related lipids and lipid isomer families within plasma. Global profiling of lipid unsaturation in plasma extracts reveals that most unsaturated lipids are present as isomeric mixtures. These new insights provide a unique picture of underlying metabolism that could in the future provide novel indicators of health and disease.

The data consists of a Thermo RAW file, which requires Thermo XCalibur software to read.

本数据集配套于已接收待刊稿件《通过数据非依赖臭氧诱导解离技术绘制人血浆脂质不饱和键位点》（Mapping unsaturation in human plasma lipids by data-independent ozone-induced dissociation），作者为David L. Marshall、Angela Criscuolo、Reuben S. E. Young、Berwyck L. J. Poad、Martin Zeller、Gavin E. Reid、Todd W. Mitchell与Stephen J. Blanksby。

摘要：
目前已有文献报道，人血浆中已鉴定出超过1500种不同总组成层面的脂质。但若考虑双键位置与脂肪酰基区域化学带来的同分异构贡献，实际存在的独特脂质数量无疑更高。为解决这一分析歧义，本文将臭氧诱导解离（ozone-induced dissociation, OzID）技术整合至高分辨混合式四极杆-轨道阱（quadrupole-Orbitrap）平台的数据非依赖（data-independent）鸟枪法脂质组学工作流中。
在此实验配置下，血浆脂质提取物经电喷雾电离（electrospray ionization）生成的[M+Na]+加合离子，以1 Da的窗口分段通过四极杆质量分析器。在八极杆碰撞池内，经质量选择的脂质离子与臭氧发生反应，可产生对应每个双键位置的特征离子。相较于此前在线性离子阱设备上的应用方案，本装置内更高的臭氧浓度显著提升了臭氧解离效率。
这一技术进展提升了脂质组覆盖度，并优化了鸟枪法工作流中数据非依赖二级质谱分析的占空比（duty cycle）。对具有共同臭氧解离中性丢失（neutral loss）的前体离子进行分组，可基于不饱和键相对于甲基末端的位置实现脂质组的直观分类。本分析得到的二维图谱可有效可视化血浆中结构相关脂质与脂质同分异构家族。
对血浆提取物的脂质不饱和特征进行全局表征后发现，大多数不饱和脂质以同分异构混合物的形式存在。这些全新的研究结果为揭示机体潜在代谢机制提供了独特视角，未来或可成为健康与疾病状态的新型生物标志物。

本数据集包含Thermo RAW格式文件，需使用Thermo XCalibur软件读取。