Table 2. Annotation of mQTL-driven 1H NMR-detectable metabolites.
| ID | Data Set | Peak ppm Interval | Metabolite | Formula |
| TMAu | Urine Standard 1d | (2.857 - 2.87)a | trimethylamine | C3H9N |
| N-ACu | Urine Standard 1d | (2.034 - 2.042) | N-acetylated compound(s) | X.NH.CO.CH3 b |
| BAIBu | Urine Standard 1d | (1.185 - 1.191) | 3-amino-isobutyrate | CH3.CH.(CH2.NH2).COOH |
| DMAp | Plasma Spin-Echo | (2.7 - 2.724) | dimethylamine | (CH3)2.NH |
a
We observed frequency shifts in TMA peaks between the MolTWIN and MolOBB data sets, attributable to inter-study differences in experimental conditions, such as sample pH or temperature. To align the peaks across cohorts, a different peak interval was used for TMAu in the MolOBB data: (2.86 – 2.88).
b
The metabolite was partially identified as an N-acetylated compound: X.NH.CO.CH3, with X unknown.