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Bay Nord A, Lindqvist H, Rådjursöga M, Winkvist A, Karlsson BG, Malmodin D
Anal. Chem. 96 (32) 13078-13085 [2024-08-13; online 2024-07-31]
Urine is an equally attractive biofluid for metabolomics analysis, as it is a challenging matrix analytically. Accurate urine metabolite concentration estimates by Nuclear Magnetic Resonance (NMR) are hampered by pH and ionic strength differences between samples, resulting in large peak shift variability. Here we show that calculating the spectra of original samples from mixtures of samples using linear algebra reduces the shift problems and makes various error estimates possible. Since the use of two-dimensional (2D) NMR to confirm metabolite annotations is effectively impossible to employ on every sample of large sample sets, stabilization of metabolite peak positions increases the confidence in identifying metabolites, avoiding the pitfall of oranges-to-apples comparisons.
Swedish NMR Centre (SNC) [Technology development]
PubMed 39084612
DOI 10.1021/acs.analchem.4c01532
Crossref 10.1021/acs.analchem.4c01532