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MAVEN2：一个更新的开源质谱探索平台。

MAVEN2: An Updated Open-Source Mass Spectrometry Exploration Platform.

作者信息

Seitzer Phillip, Bennett Bryson, Melamud Eugene

机构信息

Calico Life Sciences, LLC, South San Francisco, CA 94080, USA.

出版信息

Metabolites. 2022 Jul 25;12(8):684. doi: 10.3390/metabo12080684.

DOI:10.3390/metabo12080684
PMID:35893250
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9330773/
Abstract

MAVEN, an open-source software program for analysis of LC-MS metabolomics data, was originally released in 2010. As mass spectrometry has advanced in the intervening years, MAVEN has been periodically updated to reflect this advancement. This manuscript describes a major update to the program, MAVEN2, which supports LC-MS/MS analysis of metabolomics and lipidomics samples. We have developed algorithms to support MS/MS spectral matching and efficient search of large-scale fragmentation libraries. We explore the ability of our approach to separate authentic from spurious metabolite identifications using a set of standards spiked into water and yeast backgrounds. To support our improved lipid identification workflow, we introduce a novel in-silico lipidomics library covering major lipid classes and compare searches using our novel library to searches with existing in-silico lipidomics libraries. MAVEN2 source code and cross-platform application installers are freely available for download from GitHub under a GNU permissive license [ver 3], as are the in silico lipidomics libraries and corresponding code repository.

摘要

MAVEN是一款用于分析液相色谱-质谱代谢组学数据的开源软件程序，最初于2010年发布。在过去几年中，随着质谱技术的不断进步，MAVEN也定期更新以反映这些进展。本手稿描述了该程序的一次重大更新——MAVEN2，它支持对代谢组学和脂质组学样本进行液相色谱-串联质谱分析。我们开发了算法来支持串联质谱谱图匹配以及对大规模碎片库的高效搜索。我们使用添加到水和酵母背景中的一组标准品，探索我们的方法区分真实与虚假代谢物鉴定的能力。为了支持我们改进的脂质鉴定工作流程，我们引入了一个涵盖主要脂质类别的新型虚拟脂质组学库，并将使用我们的新型库进行的搜索与使用现有的虚拟脂质组学库进行的搜索进行比较。MAVEN2的源代码和跨平台应用程序安装程序可在GNU许可协议[第3版]下从GitHub上免费下载，虚拟脂质组学库及相应的代码存储库也是如此。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/dc2e/9330773/7ea0ec6514e2/metabolites-12-00684-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/dc2e/9330773/fd99b59590e0/metabolites-12-00684-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/dc2e/9330773/26fd866ceade/metabolites-12-00684-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/dc2e/9330773/c4147487ad94/metabolites-12-00684-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/dc2e/9330773/7ea0ec6514e2/metabolites-12-00684-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/dc2e/9330773/fd99b59590e0/metabolites-12-00684-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/dc2e/9330773/26fd866ceade/metabolites-12-00684-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/dc2e/9330773/c4147487ad94/metabolites-12-00684-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/dc2e/9330773/7ea0ec6514e2/metabolites-12-00684-g004.jpg

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