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. Author manuscript; available in PMC: 2023 Jan 18.
Published in final edited form as: J Proteome Res. 2021 Jun 23;20(7):3629–3641. doi: 10.1021/acs.jproteome.1c00213

Figure 3.

Figure 3.

Raw data for various metabolomics platforms. (a) Average 600 MHz 1H 1D NOESY-PR NMR spectra of all urine samples tested in the study. (1) Acetate, (2) dimethylamine (DMA), (3) taurine, (4) bile acid (tentative assignment), (5) lactate, (6) α-hydroxyisobutyrate (HIBA), (7) alanine, (8) acetyl phosphate, (9) acetone, (10) acetoacetate, (11) succinate, (12) pyruvate, (13) citrate, (14) methylguanidine, (15) N,N-dimethylglycine (DMG), (16) creatine, (17) creatinine, (18) creatine phosphate, (19) cis-aconitate, (20) dimethylsulfone (DMS), (21) ethanolamine, (22) choline, (23) betaine, (24) syllo-inositol, (25) trigonellinamide, (26) 4-hydroxyphenylacetate (4-HPA), (27) glycine, (28) mannitol, (29) guadinoacetate, (30) glycolate, (31) hippurate, (32) tatrate, (33) allantoin, (34) cis-aconitate, (35) urea, (36) fumarate, (37) indoxyl sulfate, (38) trigonelline, (39) hypoxanthine, (40) formate, (41) 3-hydroxyisovaleric acid, (42) 4-aminohippuric acid, (43) 4-hydroxyhippuric acid, and (44) valine. (b) HILIC LC–MS positive ion mode data, displaying all samples. (c) HILIC LC–MS negative ion mode data, displaying all samples.