Brief description of the data submitted: Three LC-MS/MS files acquired using Data Dependent Acquisition (DDA) for
(1) NIST 1950 Frozen Human Plasma standard reference material subjected to reversed-phase chromatographic (RPC) metabolomic assay tailored for complex lipid separation;
(2) plasma Long-Term Reference (LTR) sample, routinely integrated in profiling studies at the National Phenome Centre for study-independent monitoring of precision, analysed by hydrophilic interaction liquid chromatography (HILIC) metabolomic assay tailored for small molecule polar metabolites;
(3) pooled Long-Term Reference (LTR) urine sample, routinely integrated in profiling studies at the National Phenome Centre for study-independent monitoring of precision, analysed by reversed-phase chromatographic (RPC) metabolomic assay tailored for small molecule metabolites.
Paper title: MS2Query: Reliable and Scalable MS2 Mass Spectral-based Analogue Search
Author list: Niek F. de Jonge, Joris R. Louwen, Elena Chekmeneva, Stephane Camuzeaux, Femke J. Vermeir, Robert S. Jansen, Florian Huber, Justin J.J. van der Hooft
Citation: bioRxiv 2022.07.22.501125; doi: https://doi.org/10.1101/2022.07.22.501125
[doi:10.25345/C52B8VH15]
[dataset license: CC0 1.0 Universal (CC0 1.0)]
Keywords: metabolomics ; lipidomics ; metabolites ; metabolite annotation ; metabolite identification ; plasma ; urine
Principal Investigators: (in alphabetical order) |
Elena Chekmeneva, Imperial College London, UK |
Submitting User: | NationalPhenomeCentre |
Niek F. de Jonge, Joris R. Louwen, Elena Chekmeneva, Stephane Camuzeaux, Femke J. Vermeir, Robert S. Jansen, Florian Huber, Justin J.J. van der Hooft.
MS2Query: Reliable and Scalable MS2 Mass Spectral-based Analogue Search.
bioRxiv 2022.07.22.501125; doi: https://doi.org/10.1101/2022.07.22.501125.
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