Assessment of analytical reproducibility of 1H NMR spectroscopy based metabonomics for large-scale epidemiological research: the INTERMAP Study

Anal Chem. 2006 Apr 1;78(7):2199-208. doi: 10.1021/ac0517085.


Large-scale population phenotyping for molecular epidemiological studies is subject to all the usual criteria of analytical chemistry. As part of a major phenotyping investigation we have used high-resolution 1H NMR spectroscopy to characterize 24-h urine specimens obtained from population samples in Aito Town, Japan (n = 259), Chicago, IL (n = 315), and Guangxi, China (n = 278). We have investigated analytical reproducibility, urine specimen storage procedures, interinstrument variability, and split specimen detection. Our data show that the multivariate analytical reproducibility of the NMR screening platform was >98% and that most classification errors were due to urine specimen handling inhomogeneity. Differences in metabolite profiles were then assessed for Aito Town, Chicago, and Guangxi population samples; novel combinations of biomarkers were detected that separated the population samples. These cross-population differences in urinary metabolites could be related to genetic, dietary, and gut microbial factors.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Biomarkers / urine
  • China
  • Cities
  • Cross-Sectional Studies*
  • Genetic Markers / genetics
  • Genetic Markers / physiology
  • Humans
  • Japan
  • Magnetic Resonance Spectroscopy / methods*
  • Magnetic Resonance Spectroscopy / standards
  • Multivariate Analysis
  • Phenotype
  • Reproducibility of Results
  • Sensitivity and Specificity
  • Specimen Handling / methods*
  • Specimen Handling / standards
  • Time Factors
  • United States
  • Urinalysis*


  • Biomarkers
  • Genetic Markers