Leibniz-Institut für Analytische Wissenschaften - ISAS - e.V., 44139, Dortmund, Germany.
Division of Rheumatology, Department of Medicine Solna, Karolinska Institutet, Karolinska University Hospital, SE-171 76, Stockholm, Sweden.
Nat Commun. 2020 Apr 28;11(1):2057. doi: 10.1038/s41467-020-15960-z.
Mass spectrometry (MS)-based targeted lipidomics enables the robust quantification of selected lipids under various biological conditions but comprehensive software tools to support such analyses are lacking. Here we present LipidCreator, a software that fully supports targeted lipidomics assay development. LipidCreator offers a comprehensive framework to compute MS/MS fragment masses for over 60 lipid classes. LipidCreator provides all functionalities needed to define fragments, manage stable isotope labeling, optimize collision energy and generate in silico spectral libraries. We validate LipidCreator assays computationally and analytically and prove that it is capable to generate large targeted experiments to analyze blood and to dissect lipid-signaling pathways such as in human platelets.
基于质谱（MS）的靶向脂质组学能够在各种生物条件下对选定的脂质进行稳健的定量，但缺乏全面的软件工具来支持此类分析。在这里，我们介绍了 LipidCreator，这是一款全面支持靶向脂质组学分析开发的软件。LipidCreator 提供了一个全面的框架来计算超过 60 个脂质类别的 MS/MS 碎片质量。LipidCreator 提供了定义片段、管理稳定同位素标记、优化碰撞能和生成虚拟光谱库所需的所有功能。我们通过计算和分析验证了 LipidCreator 分析的准确性，并证明它能够生成大规模的靶向实验来分析血液，并解析人类血小板中的脂质信号通路等。
