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.

本数据集伴随著由David L. Marshall、Angela Criscuolo、Reuben S. E. Young、Berwyck L. J. Poad、Martin Zeller、Gavin E. Reid、Todd W. Mitchell以及Stephen J. Blanksby撰写的稿件《通过数据无关臭氧诱导解离映射人类血浆脂质的不饱和度》（In Press）。

摘要：

在人类血浆中，已报道的脂质种类超过1500种，就总和组成水平而言。然而，一旦考虑来自双键位置和脂肪酸酰基区域化学的异构体贡献，实际存在的独特脂质数量无疑更为庞大。为了解决这一歧义，本文中我们描述了在高速率混合四极-轨道阱平台上，将臭氧诱导解离（OzID）整合进数据无关的质谱脂质组学工作流程。在此配置下，通过电喷雾电离血浆脂质提取物产生的[M+Na]+离子以1 Da的间隔通过四极。在八极碰撞池中，选定的脂质离子与臭氧的反应产生了对应于每个双键位置的诊断离子。与先前在线性离子阱设备上的实现相比，该区域臭氧浓度的增加显著提高了臭氧分解效率。这一进步转化为脂质组覆盖率的增加，以及使用随机碰撞工作流程进行数据无关MS/MS分析的占空比改进。将所有具有共同OzID中性质子损失的前体离子分组，可以简单地通过不饱和度位置（相对于甲基末端）对脂质组进行分类。从该分析中获得的两维图谱提供了结构相关脂质及其脂质异构家族在血浆中的强大可视化。对血浆提取物中脂质不饱和度的全局分析揭示，大多数不饱和脂质以异构体混合物的形式存在。这些新的见解为潜在代谢提供了一个独特的图景，未来可能成为健康和疾病的新指标。

数据包括一个Thermo RAW文件，需要Thermo XCalibur软件进行读取。