Table 2.
NMR results for ten commonly known metabolites.
| Metabolite | Size a | 1H b | 13C c | Rank d | Rank e |
|---|---|---|---|---|---|
| Phenylalanine | 1881 | 0.1224 | 2.8505 | 2 | 2 |
| Valine | 453 | 0.0773 | 0.6653 | 1 | 1 |
| Nicotinate | 100 | 0.1187 | 3.1317 | 1 | 1 |
| Pantothenate | 563 | 0.1320 | 0.8340 | 4 | 16 |
| Glutamine | 283 | 0.0852 | 1.4473 | 1 | 1 |
| Methionine | 212 | 0.2094 | 0.9670 | 1 | 1 |
| Isoleucine | 962 | 0.0923 | 2.2827 | 1 | 1 |
| Proline | 528 | 0.3077 | 1.0908 | 2 | 2 |
| Thymidine | 948 | 0.1959 | 2.0899 | 2 | 2 |
| Leucine | 962 | 0.1220 | 1.5720 | 1 | 3 |
a Number of structures for a given molecular formula (obtained with ChemSpider); b Average 1H chemical shift difference (in units of ppm) between predicted and experimental chemical shifts for a given metabolite; c Average 13C chemical shift difference (in units of ppm) between predicted and experimental chemical shifts for a given metabolite; d Rank-ordered agreement between predicted and experimental chemical shifts of a given metabolite when the metabolite is the only unknown in the NMR spectrum; e Rank-ordered agreement between predicted and experimental chemical shifts of a given metabolite when the metabolite is one of the ten unknowns in the NMR spectrum.