Table A1.
Spectral regions identified and relative ppm range. Unassigned signals (SUS) and BINS are also reported.
| Interval Name | End ppm | Initial ppm |
|---|---|---|
| Valine | 1.07 | 1.03 |
| 3-hydroxyisobutyrate | 1.22 | 1.18 |
| Lactate | 1.36 | 1.30 |
| Threonine | 1.40 | 1.36 |
| Alanine | 1.48 | 1.45 |
| Acetate | 1.95 | 1.90 |
| N_acetyl_derived_AA_and_methionine | 2.08 | 2.03 |
| Pyruvate | 2.39 | 2.38 |
| Succinate | 2.45 | 2.41 |
| Citrate1 | 2.60 | 2.51 |
| Citrate2 | 2.74 | 2.64 |
| Lactose | 3.34 | 3.27 |
| Galactose | 3.52 | 3.47 |
| Galactose | 4.10 | 4.07 |
| Lactate2 | 4.19 | 4.11 |
| 1,3-dihydroxyacetone | 4.43 | 4.42 |
| Lactose | 4.49 | 4.43 |
| Galactose | 4.62 | 4.56 |
| Lactose_glucose | 4.71 | 4.64 |
| Anomeric | 5.31 | 5.20 |
| Fumarate | 6.55 | 6.51 |
| Tyrosine_else | 7.21 | 7.17 |
| Phenylalanine | 7.46 | 7.41 |
| Hippurate | 7.87 | 7.81 |
| Formate | 8.48 | 8.44 |
| Unk_singlet_acetone * (SUS) | 2.24 | 2.22 |
| Unknown_singlet3 (SUS) | 6.22 | 6.18 |
| Unknown_q (SUS) | 9.71 | 9.64 |
| Aliphatic_region (BIN) | 1.00 | 0.83 |
| Proline (BIN) | 2.03 | 1.95 |
| Sugars (BIN) | 3.90 | 3.53 |
| Glycolate_galactose_lactose (BIN) | 4.02 | 3.90 |
| Galactose_lactate (BIN) | 4.11 | 4.10 |
| Aromatic1_tyrosine (BIN) | 7.04 | 6.78 |
| Aromatic2_phenolics (BIN) | 7.41 | 7.21 |
| Aromatic3_hyppurate (BIN) | 7.77 | 7.51 |
| Aromatic4_adeninesinglets (BIN) | 8.40 | 7.94 |
* This signal corresponds in shape and chemical shift to acetone but could only be tentatively assigned.