Figure 1. Hydrogen NMR spectra of two technical replicates of a single volunteer human urine sample.

Data were collected on two separate NMR spectrometers. The first replicate (A) was run on a Varian VNMRS 600 MHz spectrometer equipped with 5 mm HX probe and a 768AS (automatic sample handling) robotic system at the University of Alberta. The second replicate (B) was run on a Varian VNMRS 500 MHz equipped with a 5 mm “One-probe” with Z-axis pulsed field gradients and an Agilent/Varian 7510-AS sample handling system at the University of Michigan's Biochemical NMR Core Laboratory. The induced saturation power or γB₁ (and calibrated excitation pulses) for the 600 and 500 MHz spectrometer data was 80 Hz (90° pulse) and 98 Hz (96° pulse was the default robotic setting), respectively. A representative number of named metabolites and their assigned spectral peaks are shown as well as the internal standard, DSS. DSS = 4,4-dimethyl-4-silapentane-1-sulfonic acid.