Public LC-Orbitrap-MS/MS Spectral Library for Metabolite Identification
Public LC-Orbitrap-MS/MS Spectral Library for Metabolite Identification
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, 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 are 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 to 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.
Gathungu Rose Muthoni、Alexandrov Theodore、Br¨1gger Britta、Palmer Andrew、Kale Dipali、Phapale Prasad
Metabolomics Core FacilityMetabolomics Core Facility||Structural and Computational Biology Unit, European Molecular Biology Laboratory (EMBL)||Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San DiegoHeidelberg University Biochemistry Center (BZH)Metabolomics Core FacilityHeidelberg University Biochemistry Center (BZH)Metabolomics Core Facility
生物科学研究方法、生物科学研究技术生物化学
LC-MS/MSfragmentation spectramass spectral libraryOrbitraphigh-resolution mass spectrometryliquid chromatography
Gathungu Rose Muthoni,Alexandrov Theodore,Br¨1gger Britta,Palmer Andrew,Kale Dipali,Phapale Prasad.Public LC-Orbitrap-MS/MS Spectral Library for Metabolite Identification[EB/OL].(2025-03-28)[2025-06-27].https://www.biorxiv.org/content/10.1101/2020.11.21.392266.点此复制
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