Journal
METABOLITES
Volume 12, Issue 8, Pages -Publisher
MDPI
DOI: 10.3390/metabo12080684
Keywords
metabolomics; lipidomics; software; open-source; fragmentation; visualization; identification; GUI
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The manuscript describes a major update to the MAVEN software program, MAVEN2, which now supports LC-MS/MS analysis of metabolomics and lipidomics samples. The update includes algorithms for MS/MS spectral matching and efficient search of large-scale fragmentation libraries. The study also introduces a novel in-silico lipidomics library and compares it to existing libraries.
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.
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