Abstract
Liquid chromatography-mass spectrometry (LC-MS)-based untargeted metabolomics studies require high-quality spectral libraries for reliable metabolite identification. We have constructed EMBL-MCF (European Molecular Biology Laboratory-Metabolomics Core Facility), an open LC-MS/MS spectral library that currently contains over 1600 fragmentation spectra from 435 authentic standards of endogenous metabolites and lipids. The unique features of the library include the presence of chromatographic profiles acquired with different LC-MS methods and coverage of different adduct ions. The library covers many biologically important metabolites with some unique metabolites and lipids as compared with other public libraries. The EMBL-MCF spectral library is created and shared using an in-house-developed web application at https://curatr.mcf.embl.de/. The library is freely available online and also integrated with other mass spectral repositories.
Highlights
Metabolite identification remains a bottleneck in untargeted liquid chromatography-tandem mass spectrometry (LC-MS/MS) based untargeted metabolomics studies.[1]
The library has three unique features that distinguish it from other public mass spectral databases; 1) visualization of chromatographic peaks, 2) presence of different ion adducts, and 3) presence of LC-MS/MS data for unique 144 authentic standards which are not present in other open spectral libraries (MoNA and HMDB) (Supplementary Table 1)
We report on a public high-resolution LC-MS/MS based ‘EMBL-MCF spectral library’
Summary
Metabolite identification remains a bottleneck in untargeted liquid chromatography-tandem mass spectrometry (LC-MS/MS) based untargeted metabolomics studies.[1]. Most of the metabolomics studies use LC-MS/MS methods, many mass spectral libraries are generated from direct infusion MS/MS data lacking associated retention times or chromatographic profiles.[2] the MoNA (MassBank) and NIST-14 Our in-house developed web application ‘curatr’ was used for data curation, cataloging, and sharing the mass spectral library online.[22]
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