MAVEN2: An Updated Open-Source Mass Spectrometry Exploration Platform.
Phillip M SeitzerBryson BennettEugene MelamudPublished in: Metabolites (2022)
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.
Keyphrases
- mass spectrometry
- molecular docking
- liquid chromatography
- high performance liquid chromatography
- ms ms
- gas chromatography
- capillary electrophoresis
- quality improvement
- electronic health record
- high resolution
- high throughput
- machine learning
- fatty acid
- optical coherence tomography
- deep learning
- magnetic resonance imaging
- big data
- liquid chromatography tandem mass spectrometry
- data analysis
- simultaneous determination