Table 5. Annotated metabolites, which differ between healthy subjects and UC patients in relapse (lumen).
| Enriched in UC relapse | ||||||
|---|---|---|---|---|---|---|
| No. | Metabolite candidate | MPCA (Da)/RT (min) | MLCMS (Da) | MHMDB (Da) | Error (mDa) | P values |
| 11 | Secondary bile acids | 391.5/4 | 391.285527 | 391.285400 | 0.127 | P<0.01 |
| 12 | Salicyluric acid (drug) | 194.5/2 | 194.046042 | 194.045993 | 0.110 | P<0.001 |
| 13 | Aminosalicylic acid (drug metabolite) or 3-Hydroxyanthranilic acid (oxidation product of tryptophan metabolism) | 152.5/1 | 152.035358 | 152.035309 | 0.052 | P<0.05 |
| 14 | Product of phenylalanine metabolism | 149.5/3 | 149.060764 | 149.060806 | 0.122 | P<0.001 |
| Enriched in healthy subjects | ||||||
| No. | Metabolite candidate | MPCA (Da) | MLCMS (Da) | MHMDB (Da) | Error (mDa) | P values |
| 15 | Tryptophan | 203.5/2 | 203.082491 | 203.082596 | 0.278 | P<0.001 |
| 16 | Phenyllactic acid or 4-methoxyphenylacetic acid or desaminotyrosine | 165.5/3 | 165.055687 | 165.055710 | 0.023 | P<0.05 |
| 17 | Phenylglycine | 150.5/2 | 150.056153 | 150.056046 | 0.107 | P<0.001 |
Numbers from 11–17 correspond to the metabolite marked in the loading plot Figure 4. MPCA designates mass taken from PCA; RT designates retention time bucket of the PCA; MLCMS designates mass taken from LCMS analysis of test samples; MHMDB designates mass given by Human Metabolome Data Base; ‘Error’ designates the mass difference between measured MLCMS and found MHMDB.