Human urine samples measured using pHILIC LC-MS/MS and LC-MS in negative ionisation mode. Urine samples were from clinical cohort in which we expected to find substantial amounts of xenobiotics. Samples were used for MS2LDA substructure discovery to find the building blocks of metabolomics.
[doi:10.25345/C5HW51]
[dataset license: CC0 1.0 Universal (CC0 1.0)]
Keywords: metabolomics ; urine ; xenobiotics ; substructures ; negative ionisation mode ; electrospray ionisation ; normal phase chromatography ; pHILIC
Principal Investigators: (in alphabetical order) |
Justin van der Hooft, Wageningen University, The Netherlands |
Submitting User: | jjjvanderhooft |
van der Hooft JJJ, Wandy J, Young F, Padmanabhan S, Gerasimidis K, Burgess KEV, Barrett MP, Rogers S.
Unsupervised Discovery and Comparison of Structural Families Across Multiple Samples in Untargeted Metabolomics.
Anal. Chem. 2017 Jul 18;89(14):7569-7577. Epub 2017 Jul 5.
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