脂质谱分析软件：一种用于非靶向脂质组学数据分析的计算脂质鉴定解决方案，适用于数据非依赖采集串联质谱平台。

Lipid-Pro: a computational lipid identification solution for untargeted lipidomics on data-independent acquisition tandem mass spectrometry platforms.

机构信息

Department of Neurobiology and Genetics, Biocenter, Department of Bioinformatics, Biocenter and Department of Pharmaceutical Biology, Biocenter, University of Wuerzburg, Wuerzburg, Germany Department of Neurobiology and Genetics, Biocenter, Department of Bioinformatics, Biocenter and Department of Pharmaceutical Biology, Biocenter, University of Wuerzburg, Wuerzburg, Germany.

Department of Neurobiology and Genetics, Biocenter, Department of Bioinformatics, Biocenter and Department of Pharmaceutical Biology, Biocenter, University of Wuerzburg, Wuerzburg, Germany.

出版信息

Bioinformatics. 2015 Apr 1;31(7):1150-3. doi: 10.1093/bioinformatics/btu796. Epub 2014 Nov 29.

DOI:10.1093/bioinformatics/btu796

PMID:25433698

Abstract

UNLABELLED

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 chromatography--tandem 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.

AVAILABILITY AND IMPLEMENTATION

Lipid-Pro is freely available at: http://www.neurogenetics.biozentrum.uni-wuerzburg.de/en/project/services/lipidpro/.

SUPPLEMENTARY INFORMATION

Supplementary data are available at Bioinformatics online.

摘要

未加标签

基于质谱的脂质组学的一个主要挑战是，在描述生物样本中的所有脂质种类时，需要对液相色谱-串联质谱（LC-MS/MS）产生的大量数据进行计算和生物信息学处理。Lipid-Pro 是一种软件工具，它支持使用先进的数据非依赖性采集模式 MS(E)来解释由 LC-MS/MS 生成的大型数据集，从而进行脂质鉴定。在 MS(E)模式下，仪器会对来自样品的所有分子离子进行片段化，并记录每个可检测分子离子的实时分子离子数据以及碎片离子数据。Lipid-Pro 将保留时间对齐的分子离子和碎片离子的质荷比数据与脂质数据库进行匹配，并生成一份关于所有鉴定出的脂质种类的报告。为了生成脂质数据库，Lipid-Pro 提供了一个使用灵活构建块方法构建脂质种类及其碎片的模块。因此，Lipid-Pro 是一种易于使用的分析工具，可用于解释复杂的 MS(E)脂质组学数据，还提供了一个生成用户特定脂质数据库的模块。