Lipid-Pro: a computational lipid identification solution for untargeted lipidomics on data-independent acquisition tandem mass spectrometry platforms
Lipid-Pro: a computational lipid identification solution for untargeted lipidomics on data-independent acquisition tandem mass spectrometry platforms
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DOI：
10.1093/bioinformatics/btu796
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发表时间：
2015-04-01
期刊：
影响因子：
5.8
通讯作者：
Fekete, Agnes
中科院分区：
文献类型：
--
作者：
Ahmed, Zeeshan;Mayr, Michel;Fekete, Agnes
摘要：基于质谱的脂质组学旨在描述生物样品中的所有脂质种类，其主要挑战在于对数据采集后产生的大量数据进行计算和生物信息学处理。 Lipid-Pro 是一款软件工具，通过使用先进的数据独立采集模式 MS E 解释液相色谱串联质谱 (LC-MS/MS) 生成的大型数据集，支持脂质的鉴定。在 MS E 模式下，仪器对样品中生成的所有分子离子进行碎片化，并记录时间分辨分子离子数据以及每个可检测分子离子的碎片离子数据。 Lipid-Pro 将分子离子和碎片离子的保留时间对齐的质荷比数据与脂质数据库进行匹配，并生成所有已识别脂质种类的报告。为了生成脂质数据库，Lipid-Pro 提供了一个模块，用于使用灵活的构建块方法构建脂质种类及其片段。因此，Lipid-Pro 是一种易于使用的分析工具，用于解释复杂的 MS E 脂质组学数据，并且还提供了一个模块来生成用户特定的脂质数据库。
A Summary: A major challenge for mass spectrometric-based lipidomics, aiming at describing all lipid species in a biological sample, lies in the computational and bioinformatic processing of the large amount of data that arises after data acquisition. Lipid-Pro is a software tool that supports the identification of lipids by interpreting large datasets generated by liquid chromatographytandem mass spectrometry (LC-MS/MS) using the advanced data-independent acquisition mode MS E. In the MS E mode, the instrument fragments all molecular ions generated from a sample and records time-resolved molecular ion data as well as fragment ion data for every detectable molecular ion. Lipid-Pro matches the retention time-aligned mass-to-charge ratio data of molecular-and fragment ions with a lipid database and generates a report on all identified lipid species. For generation of the lipid database, Lipid-Pro provides a module for construction of lipid species and their fragments using a flexible building block approach. Hence, Lipid-Pro is an easy to use analysis tool to interpret complex MS E lipidomics data and also offers a module to generate a user-specific lipid database.