Experimental design of blending samples to increase precision of 1H NMR urine metabolomics

07 December 2023, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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 are hampered by pH and ionic strength differences between samples resulting in large peak shift variability. Here we show that calculating 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 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.

Keywords

sample preparation
cross-over design
Hadamard
OPLS-DA

Supplementary materials

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Title
Supplementary material to: Experimental design of blending sam-ples to increase precision of 1H NMR urine metabolomics
Description
Supplemental figures S1 to S7, supplemental Table S1
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