Lipidomics has great promise in various applications; however, a major bottleneck in lipidomics is the accurate and comprehensive annotation of high-resolution tandem mass spectral data. While the number of available lipidomics software has drastically increased over the past five years, the reduction of false positives and the realization of obtaining structurally accurate annotations remains a significant challenge. We introduce Lipid Annotator, which is a user-friendly software for lipidomic analysis of data collected by liquid chromatography high-resolution tandem mass spectrometry (LC-HRMS/MS). We validate annotation accuracy against lipid standards and other lipidomics software. Lipid Annotator was integrated into a workflow applying an iterative exclusion MS/MS acquisition strategy to National Institute of Standards and Technology (NIST) SRM 1950 Metabolites in Frozen Human Plasma using reverse phase LC-HRMS/MS. Lipid Annotator, LipidMatch, and MS-DIAL produced consensus annotations at the level of lipid class for 98% and 96% of features detected in positive and negative mode, respectively. Lipid Annotator provides percentages of fatty acyl constituent species and employs scoring algorithms based on probability theory, which is less subjective than the tolerance and weighted match scores commonly used by available software. Lipid Annotator enables analysis of large sample cohorts and improves data-processing throughput as compared to previous lipidomics software.

中文翻译：

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脂质注释器：使用快速且用户友好的软件在非靶向液相色谱高分辨率串联质谱 (LC-HRMS/MS) 脂质组学中实现准确注释。

脂质组学在各种应用中具有广阔的前景。然而，脂质组学的一个主要瓶颈是高分辨率串联质谱数据的准确和全面的注释。虽然可用脂质组学软件的数量在过去五年中急剧增加，但减少误报和获得结构准确的注释仍然是一个重大挑战。我们介绍了 Lipid Annotator，这是一款用户友好的软件，用于对液相色谱高分辨率串联质谱 (LC-HRMS/MS) 收集的数据进行脂质组学分析。我们根据脂质标准和其他脂质组学软件验证注释准确性。Lipid Annotator 已集成到工作流程中，该工作流程使用反相 LC-HRMS/MS 将迭代排除 MS/MS 采集策略应用于美国国家标准与技术研究院 (NIST) 冷冻人血浆中的 SRM 1950 代谢物。Lipid Annotator、LipidMatch 和 MS-DIAL 分别为在正和负模式下检测到的 98% 和 96% 的特征在脂质类级别上产生了一致的注释。Lipid Annotator 提供脂肪酰基成分种类的百分比，并采用基于概率论的评分算法，与可用软件常用的容差和加权匹配分数相比，这种算法的主观性要小。与以前的脂质组学软件相比，Lipid Annotator 能够分析大量样本并提高数据处理吞吐量。