Clustering data with hclust algorithm for (Study ST001683)
Reversed phase NEGATIVE ION MODE (Analysis AN002748)| Metabolite | Structure | F1 | F2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | F13 | F14 | F15 | F16 | F17 | F18 | F19 | F20 | F21 | F22 | F23 | F24 | F25 | F26 | F27 | F28 | F29 | F30 | F31 | F32 | F33 | F34 | F35 | F36 | F37 | F38 | F39 | F40 | F41 | F42 | F43 | F44 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TAUROCHOLIC ACID | ME392717 | 0.13 | 0.19 | 0.08 | 0.12 | 0.34 | 0.08 | 0.31 | 0.05 | 1.05 | NA | NA | NA | 0.01 | 0.62 | 0.01 | 1.00 | 0.13 | 13.56 | NA | NA | 0.56 | 0.77 | 0.46 | 1.94 | 2.08 | 0.72 | 1.00 | 0.08 | 0.61 | 0.01 | 0.01 | 0.01 | 0.91 | 0.74 | 0.44 | 1.52 | 1.97 | 0.69 | 1.79 | 1.57 | 0.20 | NA | NA | NA |
| 3-PHENYLLACTIC ACID | ME392501 | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.40 | 0.21 | 0.06 | 0.26 | 0.07 | 0.31 | 0.09 | NA | NA | 0.47 | 0.56 | 0.08 | 4.72 | 0.05 | 0.10 | 2.23 | 0.08 | 0.71 | 0.57 | 0.50 | 4.47 | 5.33 | 0.56 | 0.17 | 0.68 | 0.09 | 0.09 | 1.15 | 0.06 | NA | NA | NA | 0.28 | 0.12 | 0.22 |
| GLYCEROL 2-PHOSPHATE | ME392611 | NA | NA | NA | NA | NA | NA | 0.08 | 0.07 | 0.09 | 0.15 | 0.17 | 0.16 | 0.20 | 0.24 | 0.57 | 0.25 | NA | NA | 0.22 | 0.75 | NA | NA | NA | NA | NA | NA | 2.32 | 1.36 | 2.20 | 2.63 | 2.24 | 1.38 | NA | NA | NA | NA | NA | NA | 0.13 | 0.13 | 0.16 | 0.18 | 0.24 | 0.22 |
| ASP-PHE | ME392558 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.07 | 0.08 | 0.07 | 0.05 | NA | NA | NA | NA | 3.65 | 0.08 | 3.91 | 3.96 | 0.42 | 4.04 | 0.09 | 0.04 | 0.11 | 0.84 | 0.50 | 0.84 | 0.18 | 0.11 | 0.09 | 0.07 | 0.06 | 0.04 | NA | NA | NA | NA | NA | NA |
| GLUTAMINE | ME392609 | 0.08 | 0.08 | 0.14 | 0.10 | 0.11 | 0.11 | NA | NA | NA | NA | NA | NA | 0.32 | 0.54 | 0.27 | 0.45 | NA | NA | NA | NA | 5.95 | 1.25 | 5.13 | 1.94 | 1.03 | 2.00 | 0.30 | 0.28 | 0.21 | 0.35 | 0.50 | 0.24 | 0.46 | 0.47 | 0.65 | 0.35 | 0.42 | 0.50 | NA | NA | NA | NA | NA | NA |
| 2,4-DIHYDROXYBUTANOIC ACID | ME392482 | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.54 | 0.43 | 0.36 | 1.54 | 0.39 | 1.21 | 0.37 | 2.69 | 2.61 | 1.51 | 1.25 | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.93 | 2.00 | 2.05 | 0.76 | 0.53 | 0.62 | 0.58 | 0.68 | 0.57 | NA | NA | NA | 0.36 | 0.21 | 0.32 |
| HOMOVANILLIC ACID SULFATE | ME392621 | 0.07 | 0.03 | 0.02 | 0.07 | 0.06 | 0.01 | NA | NA | NA | 0.55 | 0.19 | 0.64 | NA | NA | NA | NA | NA | NA | NA | NA | 0.47 | 0.72 | 0.28 | 0.48 | 0.95 | 0.31 | 0.13 | 0.11 | 0.11 | 4.38 | 5.24 | 3.34 | 0.28 | 0.06 | 0.19 | 0.22 | 0.05 | 0.21 | NA | NA | NA | 0.37 | 0.01 | 0.25 |
| TAUROCHENODEOXYCHOLIC ACID | ME392716 | 0.04 | 0.04 | 0.04 | 0.07 | 0.09 | 0.04 | 0.04 | 0.01 | 0.20 | NA | NA | NA | 0.04 | 0.15 | 0.01 | 0.35 | 0.29 | 6.49 | NA | NA | 0.60 | 0.68 | 0.31 | 1.19 | 1.74 | 0.41 | 3.46 | 3.26 | 0.62 | NA | NA | NA | 0.36 | 0.29 | 0.20 | 0.57 | 0.66 | 0.26 | NA | NA | NA | NA | NA | NA |
| ARABITOL, XYLITOL | ME392555 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.03 | 0.43 | 0.03 | 0.50 | NA | NA | 0.44 | 0.52 | 0.21 | 1.43 | 0.84 | 0.17 | 2.04 | 1.36 | NA | NA | NA | 2.06 | 3.12 | 1.73 | 1.52 | 1.13 | 0.75 | 1.49 | 1.13 | 0.81 | NA | NA | NA | 0.18 | 0.11 | 0.16 |
| GUANOSINE | ME392614 | 0.06 | 0.07 | 0.15 | 0.04 | 0.06 | 0.16 | NA | NA | NA | NA | NA | NA | 0.09 | 0.32 | 0.04 | 0.42 | 0.14 | 0.04 | NA | NA | 2.73 | 0.38 | 3.12 | 3.09 | 0.11 | 2.75 | 0.01 | 0.06 | 0.01 | NA | NA | NA | 0.34 | 0.15 | 1.75 | 0.15 | 0.07 | 1.86 | NA | NA | NA | NA | NA | NA |
| TRIDECANOIC ACID | ME392726 | 0.18 | 0.17 | 0.19 | 0.12 | 0.06 | 0.12 | 0.08 | 0.11 | 0.11 | 0.02 | 0.01 | 0.01 | 0.15 | 0.25 | 0.09 | 0.16 | 0.67 | 0.67 | 0.46 | 0.09 | 0.92 | 0.89 | 0.74 | 0.68 | 0.44 | 0.54 | 2.15 | 1.88 | 1.89 | 0.65 | 0.46 | 0.29 | 4.80 | 4.49 | 4.95 | 4.32 | 4.64 | 4.65 | 0.29 | 0.27 | 0.26 | 0.03 | 0.03 | 0.04 |
| GLYCERIC ACID | ME392610 | 0.38 | 0.31 | 0.28 | 0.24 | 0.26 | 0.18 | NA | NA | NA | NA | NA | NA | 1.33 | 0.59 | 1.32 | 0.47 | NA | NA | NA | NA | 1.06 | 1.62 | 1.82 | 1.45 | 1.32 | 1.23 | 0.43 | 0.41 | 0.39 | NA | NA | NA | 2.10 | 0.70 | 1.23 | 1.03 | 0.59 | 0.66 | NA | NA | NA | NA | NA | NA |
| N-ACETYL-ASPARTIC ACID | ME392656 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.23 | 0.11 | 0.83 | 0.32 | 0.66 | 0.75 | 0.60 | 0.91 | 1.21 | 0.80 | 0.95 | 1.01 | 0.63 | 1.56 | 1.96 | 1.47 | 0.22 | 2.86 | 0.24 | 0.23 | 5.51 | 0.18 | NA | NA | NA | NA | NA | NA |
| 2-OXOADIPATE | ME392480 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.55 | 0.14 | 0.83 | 0.95 | 0.59 | 0.80 | 0.97 | 0.64 | 1.57 | 1.21 | 0.67 | 2.60 | 1.80 | 1.92 | 0.55 | 0.35 | 0.31 | 0.48 | 0.31 | 0.29 | NA | NA | NA | 0.22 | 0.05 | 0.04 |
| PROLINE | ME392697 | 0.23 | 0.03 | 0.20 | 0.17 | 0.04 | 0.09 | NA | NA | NA | NA | NA | NA | 0.33 | 0.46 | 0.29 | 0.32 | 0.25 | 0.34 | NA | NA | 2.26 | 3.52 | 2.28 | 3.38 | 1.25 | 1.86 | 0.69 | 0.44 | 0.62 | 0.26 | 0.27 | 0.17 | 1.06 | 0.06 | 0.91 | 0.35 | 0.03 | 0.35 | NA | NA | NA | NA | NA | NA |
| HEXANOYLGLYCINE | ME392617 | NA | NA | NA | NA | NA | NA | 0.01 | 0.01 | 0.02 | 0.36 | 0.29 | 0.29 | NA | NA | NA | NA | 0.01 | 0.02 | 0.57 | 1.53 | NA | NA | NA | NA | NA | NA | 0.14 | 0.10 | 0.11 | 4.40 | 3.85 | 2.39 | NA | NA | NA | NA | NA | NA | 0.01 | 0.01 | 0.02 | 0.50 | 0.43 | 0.72 |
| LACTIC ACID | ME392633 | 0.05 | 0.12 | 0.04 | 0.05 | 0.06 | 0.05 | 1.27 | 0.99 | 0.96 | NA | NA | NA | 0.33 | 0.10 | 1.01 | 0.09 | 2.21 | 3.05 | NA | NA | 0.49 | 0.36 | 0.38 | 0.44 | 0.42 | 0.37 | 7.51 | 7.76 | 4.34 | 0.10 | 0.10 | 0.08 | 0.13 | 0.28 | 0.10 | 0.05 | 0.15 | 0.08 | 0.96 | 0.88 | 1.02 | NA | NA | NA |
| GALACTITOL, MANNITOL | ME392600 | 0.20 | 0.21 | 0.41 | 0.23 | 0.27 | 0.33 | NA | NA | NA | 0.09 | 0.04 | 0.07 | 0.08 | 2.01 | 0.08 | 2.56 | NA | NA | 0.65 | 0.50 | 0.01 | 0.11 | 1.75 | 0.03 | 0.34 | 5.10 | NA | NA | NA | 0.47 | 0.51 | 0.38 | 3.41 | 1.38 | 2.51 | 3.85 | 2.09 | 3.17 | NA | NA | NA | 0.09 | 0.09 | 0.12 |
| PALMITIC ACID | ME392683 | 0.17 | 0.16 | 0.19 | 0.11 | 0.05 | 0.08 | 0.15 | 0.16 | 0.20 | NA | NA | NA | 0.40 | 0.71 | 0.39 | 0.46 | 1.80 | 2.03 | 0.65 | 0.31 | 1.62 | 2.05 | 1.53 | 1.35 | 1.62 | 0.66 | 4.74 | 4.45 | 5.12 | 0.81 | 0.75 | 0.82 | 0.98 | 0.84 | 0.83 | 0.39 | 0.56 | 0.44 | 0.52 | 0.54 | 0.65 | 0.03 | 0.02 | 0.03 |
| GULONIC ACID GAMMA-LACTONE | ME392615 | 0.74 | 0.69 | 0.00 | 1.09 | 1.14 | 0.00 | NA | NA | NA | 0.35 | 0.16 | 0.10 | 0.32 | 0.01 | 1.79 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 4.14 | 0.02 | 0.03 | 8.30 | 0.03 | 0.03 | NA | NA | NA | 0.63 | 0.04 | 0.09 |
| N-ACETYL-METHIONINE | ME392660 | 0.22 | 0.30 | 0.09 | 0.18 | 0.32 | 0.09 | NA | NA | NA | 0.35 | 0.20 | 0.10 | 0.12 | 0.56 | 0.20 | 0.56 | 0.07 | 0.08 | 0.09 | 0.23 | 2.58 | 2.40 | 1.77 | 2.58 | 2.04 | 0.99 | 0.24 | 0.21 | 0.19 | 0.41 | 0.30 | 0.33 | 2.14 | 2.18 | 1.36 | 2.18 | 2.21 | 1.39 | 0.06 | 0.04 | 0.06 | 0.07 | 0.09 | 0.10 |
| N-(CINNAMOYL)GLYCINE | ME392654 | NA | NA | NA | NA | NA | NA | NA | 0.10 | 0.00 | 0.12 | 6.16 | 0.10 | NA | NA | NA | NA | 0.28 | 0.00 | 7.35 | 0.15 | NA | NA | NA | NA | NA | NA | 0.10 | 0.04 | 0.08 | 1.46 | 0.94 | 0.73 | 0.01 | 0.28 | 0.00 | 0.01 | 0.27 | 0.00 | NA | 0.19 | NA | 0.06 | 8.42 | 0.08 |
| 4-CHLORO-PHENYLALANINE | ME392513 | 0.06 | 0.08 | 0.10 | 0.07 | 0.08 | 0.07 | 0.11 | 0.16 | 0.16 | 0.11 | 0.11 | 0.10 | 0.18 | 0.21 | 0.18 | 0.22 | 0.33 | 0.34 | 0.34 | 0.39 | 0.67 | 0.63 | 0.68 | 0.73 | 0.62 | 0.67 | 1.45 | 1.21 | 1.31 | 1.17 | 1.10 | 1.07 | 4.60 | 4.80 | 4.68 | 5.07 | 4.96 | 4.89 | 0.14 | 0.12 | 0.12 | 0.10 | 0.09 | 0.11 |
| PHENYLALANINE | ME392690 | 0.13 | 0.10 | 0.10 | 0.16 | 0.10 | 0.09 | 0.21 | 0.23 | 0.31 | NA | NA | NA | 0.81 | 0.72 | 0.33 | 0.41 | 0.69 | 0.72 | NA | NA | 1.73 | 1.60 | 1.24 | 1.75 | 1.63 | 0.91 | 1.85 | 1.59 | 1.80 | NA | NA | NA | 0.59 | NA | 0.75 | 0.16 | NA | 0.25 | NA | NA | NA | NA | NA | NA |
| TRYPTOPHAN-2,4,5,6,7-D5 | ME392728 | 0.12 | 0.13 | 0.15 | 0.12 | 0.14 | 0.14 | 0.18 | 0.24 | 0.25 | 0.15 | 0.16 | 0.15 | 0.50 | 0.55 | 0.38 | 0.53 | 0.76 | 0.79 | 0.62 | 0.73 | 1.44 | 1.32 | 1.34 | 1.46 | 1.26 | 1.36 | 2.07 | 1.98 | 1.92 | 1.92 | 1.84 | 1.95 | 0.99 | 0.98 | 0.96 | 1.07 | 0.83 | 1.03 | 0.22 | 0.20 | 0.19 | 0.16 | 0.16 | 0.16 |
| 3-HYDROXYGLUTARIC ACID, ALPHA-HYDROXYGLUTARIC ACID, CITRAMALIC ACID | ME392495 | 0.14 | 0.10 | 0.15 | 0.19 | 0.18 | 0.10 | 0.08 | 0.08 | 0.08 | 0.22 | 0.21 | 0.12 | 2.30 | 0.19 | 3.17 | 0.16 | 0.29 | 0.16 | 1.94 | 0.39 | 1.23 | 3.31 | 0.78 | 0.78 | 2.17 | 0.51 | 1.94 | 1.78 | 1.83 | 2.49 | 3.21 | 1.81 | 0.28 | 0.55 | 0.39 | 0.20 | 0.31 | 0.19 | 0.15 | 0.17 | 0.16 | 0.20 | 0.16 | 0.16 |
| LEUCINE, NORLEUCINE | ME392636 | 0.08 | 0.08 | 0.06 | 0.10 | 0.11 | 0.06 | 0.19 | 0.17 | 0.23 | NA | NA | NA | 0.87 | 0.81 | 0.59 | 0.44 | 0.93 | 0.91 | NA | NA | 4.77 | 3.84 | 3.69 | NA | NA | NA | 2.01 | 1.56 | 2.34 | NA | NA | NA | 0.85 | 0.59 | 0.84 | 0.14 | 0.12 | 0.34 | 0.20 | 0.17 | 0.18 | NA | NA | NA |
| PANTOTHENIC ACID | ME392684 | 0.21 | 0.31 | 0.03 | 0.16 | 0.37 | 0.01 | 0.38 | 0.58 | 0.42 | 1.89 | 2.02 | 1.97 | 3.51 | 0.05 | 4.00 | 0.05 | NA | NA | 0.66 | 3.67 | 0.28 | 0.43 | 0.11 | NA | NA | NA | 0.75 | 0.75 | 0.58 | 3.95 | 3.18 | 3.20 | 0.35 | 0.22 | 0.06 | 0.44 | 0.22 | 0.06 | 0.46 | 0.36 | 0.32 | 2.02 | 0.51 | 1.66 |
| D27-TETRADECANOIC ACID | ME392586 | 0.21 | 0.17 | 0.16 | 0.12 | 0.04 | 0.13 | 0.07 | 0.09 | 0.09 | 0.02 | 0.02 | 0.01 | 0.62 | 0.82 | 0.68 | 0.73 | 0.90 | 0.85 | 0.86 | 0.62 | 2.02 | 1.86 | 1.86 | 0.86 | 0.92 | 1.07 | 2.02 | 1.88 | 1.79 | 1.71 | 1.41 | 1.63 | 1.34 | 1.26 | 1.36 | 1.28 | 1.31 | 1.33 | 0.24 | 0.21 | 0.21 | 0.05 | 0.06 | 0.06 |
| ALLANTOIN | ME392541 | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.33 | 0.34 | 0.39 | 0.00 | 0.07 | 0.01 | 0.07 | 0.08 | 0.07 | 1.27 | 1.46 | 0.08 | 0.21 | 0.07 | 0.31 | 0.44 | 0.18 | 0.38 | 0.32 | 0.38 | 4.58 | 4.97 | 2.86 | 0.36 | 0.19 | 0.12 | 0.30 | 0.16 | 0.13 | NA | NA | NA | 0.38 | 0.30 | 0.32 |
| PHENYLALANINE-2,3,4,5,6-D5 | ME392691 | 0.18 | 0.18 | 0.25 | 0.22 | 0.17 | 0.22 | 0.30 | 0.41 | 0.44 | NA | NA | NA | 0.65 | 0.78 | 0.72 | 0.76 | 0.98 | 0.94 | 0.80 | 0.88 | 0.58 | 0.51 | 0.58 | 1.21 | 1.06 | 1.17 | 2.08 | 1.99 | 2.06 | 1.55 | 1.37 | 1.53 | NA | NA | NA | NA | NA | NA | 0.39 | 0.31 | 0.34 | NA | NA | NA |
| 4-AMINOBUTANOIC ACID | ME392511 | 0.25 | 0.27 | 0.14 | 0.29 | 0.43 | 0.11 | NA | NA | NA | NA | NA | NA | 1.12 | 0.46 | 1.31 | 0.44 | NA | NA | 0.35 | 0.17 | 2.58 | 0.73 | 2.29 | 2.06 | 0.41 | 1.89 | 0.07 | 0.06 | 0.06 | NA | NA | NA | 1.00 | 1.54 | 0.62 | 0.80 | 1.23 | 0.52 | NA | NA | NA | NA | NA | NA |
| LEUCINE-5,5,5-D3 | ME392635 | 0.10 | 0.10 | 0.13 | 0.10 | 0.11 | 0.12 | 0.19 | 0.23 | 0.24 | 0.17 | 0.19 | 0.16 | 0.58 | 0.60 | 0.58 | 0.60 | 0.85 | 0.85 | 0.72 | 0.77 | 1.42 | 1.50 | 1.60 | 1.56 | 1.44 | 1.39 | 1.83 | 1.78 | 1.83 | 1.57 | 1.65 | 1.61 | 1.32 | 0.96 | 1.25 | 1.39 | 0.95 | 1.26 | 0.20 | 0.17 | 0.18 | 0.17 | 0.10 | 0.17 |
| GLUTAMIC ACID | ME392608 | 0.26 | 0.29 | 0.14 | 0.31 | 0.47 | 0.11 | 0.02 | 0.02 | 0.02 | 0.05 | 0.11 | 0.03 | 1.47 | 0.46 | 1.73 | 0.39 | NA | NA | NA | NA | 3.87 | 0.95 | 3.31 | 2.97 | 0.43 | 2.77 | 0.10 | 0.08 | 0.09 | 0.41 | 0.49 | 0.27 | 1.30 | 1.54 | 0.80 | 1.13 | 1.33 | 0.68 | 0.02 | 0.02 | 0.02 | NA | NA | NA |
| INDOLELACTIC ACID | ME392625 | 0.14 | 0.05 | 0.00 | 0.11 | 0.05 | 0.00 | 0.27 | 0.17 | 0.28 | 0.45 | 0.20 | 0.13 | NA | NA | NA | NA | NA | NA | 0.28 | 0.73 | 0.01 | 1.75 | 0.00 | 0.01 | 1.41 | 0.00 | 2.99 | 1.93 | 2.32 | 3.76 | 3.50 | 1.27 | 0.39 | 0.07 | 0.00 | 0.24 | 0.29 | 0.01 | 0.43 | 0.22 | 0.43 | 0.41 | 0.12 | 0.37 |
| ALPHA-KETOGLUTARIC ACID | ME392548 | NA | NA | NA | NA | NA | NA | 0.07 | 0.05 | 0.07 | 0.14 | 0.05 | 0.02 | 0.10 | 0.01 | 0.28 | 0.01 | NA | NA | 1.91 | 0.09 | NA | NA | NA | 0.39 | 0.24 | 0.04 | 2.63 | 2.01 | 2.30 | 3.47 | 3.31 | 3.86 | 0.04 | 0.03 | 0.02 | 0.03 | 0.12 | 0.02 | 0.08 | 0.09 | 0.10 | 0.12 | 0.06 | 0.04 |
| URIC ACID | ME392731 | NA | NA | NA | NA | NA | NA | 0.18 | 0.23 | 0.24 | 0.38 | 0.21 | 0.33 | NA | NA | NA | NA | 0.24 | 1.25 | 0.77 | 0.66 | 0.75 | 0.23 | 0.49 | 0.09 | 0.70 | 0.49 | 3.28 | 2.47 | 1.65 | 3.35 | 3.68 | 2.12 | 0.11 | 0.13 | 0.27 | 0.17 | 0.16 | 0.21 | 0.28 | 0.26 | 0.24 | 0.33 | 0.18 | 0.39 |
| 6-HYDROXYNICOTINIC ACID | ME392532 | 0.18 | 0.21 | 0.11 | 0.19 | 0.20 | 0.13 | NA | NA | NA | 0.33 | 0.33 | 0.46 | 1.45 | 0.31 | 2.85 | 0.41 | NA | NA | 1.02 | 0.57 | NA | NA | NA | 1.77 | 4.17 | 1.79 | NA | NA | NA | 2.41 | 2.21 | 2.07 | 0.91 | 1.02 | 0.37 | 0.74 | 1.07 | 0.60 | NA | NA | NA | 0.33 | 0.25 | 0.30 |
| ACONITIC ACID | ME392535 | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.36 | 0.32 | 0.18 | 0.01 | 0.06 | 0.01 | 0.06 | 0.15 | 0.13 | 1.80 | 0.79 | 0.36 | 0.31 | 0.30 | 0.48 | 0.45 | 0.44 | 0.34 | 0.52 | 0.48 | 5.25 | 4.07 | 4.23 | 0.12 | 0.16 | 0.12 | 0.11 | 0.15 | 0.11 | 0.07 | 0.06 | 0.06 | 0.35 | 0.28 | 0.26 |
| MALONIC ACID | ME392643 | 0.22 | 0.32 | 0.09 | 0.18 | 0.28 | 0.07 | NA | NA | NA | NA | NA | NA | 0.12 | 0.32 | 0.11 | 0.22 | NA | NA | NA | NA | 1.98 | 1.86 | 1.09 | 1.65 | 1.17 | 0.77 | NA | NA | NA | NA | NA | NA | 1.34 | 1.66 | 0.85 | 0.57 | 1.29 | 0.51 | NA | NA | NA | NA | NA | NA |
| ASPARTIC ACID | ME392559 | 0.24 | 0.27 | 0.15 | 0.31 | 0.34 | 0.12 | NA | NA | NA | NA | NA | NA | 1.70 | 0.49 | 0.85 | 0.36 | NA | NA | NA | NA | 2.54 | 2.17 | 2.82 | 1.85 | 1.06 | 1.81 | 0.09 | 0.07 | 0.07 | 0.28 | 0.29 | 0.20 | 0.97 | 1.17 | 0.83 | 0.37 | 0.77 | 0.50 | NA | NA | NA | NA | NA | NA |
| THYMINE | ME392723 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.48 | 0.04 | 1.25 | 0.03 | NA | NA | NA | NA | 0.13 | 0.58 | 0.14 | 0.14 | 0.89 | 0.09 | 2.02 | 1.49 | 1.90 | 3.89 | 3.56 | 2.41 | 0.35 | 0.07 | 0.03 | 0.37 | 0.11 | 0.03 | NA | NA | NA | NA | NA | NA |
| ALLOSE, ALPHA-GLUCOSE, FRUCTOSE, GALACTOSE, GLUCOSE, GULOSE, MANNOSE, MYO-INOSITOL, PSICOSE, SORBOSE, TAGATOSE | ME392543 | NA | NA | NA | NA | NA | NA | 0.47 | 0.57 | 0.58 | 0.12 | 0.09 | 0.12 | NA | NA | NA | NA | 2.08 | 2.07 | 0.45 | 0.48 | NA | NA | NA | 1.10 | 2.54 | 1.00 | 1.55 | 1.42 | 1.12 | 1.31 | 1.10 | 0.78 | 1.78 | 1.31 | 0.69 | 2.07 | 1.24 | 1.13 | 0.62 | 0.54 | 0.54 | NA | NA | NA |
| TRYPTOPHAN | ME392727 | 0.03 | 0.04 | 0.04 | 0.05 | 0.05 | 0.04 | 0.30 | 0.30 | 0.46 | NA | NA | NA | 0.17 | 0.31 | 0.10 | 0.17 | 0.69 | 0.95 | NA | NA | 1.95 | 1.50 | 1.25 | 1.39 | 1.11 | 0.66 | 3.33 | 2.91 | 3.60 | 0.05 | 0.05 | 0.03 | 0.48 | 0.34 | 0.51 | 0.14 | 0.11 | 0.19 | 0.42 | 0.33 | 0.39 | NA | NA | NA |
| METHYLMALONIC ACID, SUCCINIC ACID | ME392651 | 0.33 | 0.32 | 0.01 | 0.36 | 0.64 | 0.14 | 0.39 | 0.38 | 0.46 | 0.11 | 0.10 | 0.03 | NA | NA | NA | NA | NA | NA | 0.51 | 0.07 | 0.16 | 17.94 | 0.08 | 0.40 | 3.19 | 0.05 | NA | NA | NA | 0.28 | 0.27 | 0.37 | NA | NA | NA | NA | NA | NA | 0.86 | 0.82 | 0.51 | 0.12 | 0.06 | 0.04 |
| D19-DECANOIC ACID | ME392585 | 0.21 | 0.23 | 0.28 | 0.24 | 0.21 | 0.20 | 0.12 | 0.15 | 0.15 | 0.13 | 0.14 | 0.16 | 0.49 | 0.51 | 0.52 | 0.46 | 0.63 | 0.55 | 0.66 | 0.67 | 1.04 | 1.00 | 1.04 | 0.95 | 0.87 | 1.02 | 2.30 | 2.10 | 2.07 | 2.58 | 2.35 | 2.37 | 1.07 | 1.06 | 1.08 | 1.05 | 1.08 | 1.03 | 0.22 | 0.21 | 0.21 | 0.18 | 0.18 | 0.18 |
| FUMARIC ACID, MALEIC ACID | ME392598 | 0.07 | 0.10 | 0.03 | 0.05 | 0.09 | 0.02 | 0.13 | 0.10 | 0.14 | NA | NA | NA | 0.40 | 0.11 | 0.30 | 0.08 | 0.70 | 0.59 | 0.21 | 0.15 | 0.55 | 2.52 | 0.53 | 0.31 | 1.06 | 0.26 | 3.98 | 3.07 | 3.47 | 1.11 | 1.43 | 0.96 | NA | NA | NA | NA | NA | NA | 0.28 | 0.28 | 0.27 | NA | NA | NA |
| 2-METHYLMALEIC ACID, ITACONIC ACID | ME392479 | 0.03 | 0.02 | 0.03 | 0.04 | 0.01 | 0.01 | NA | NA | NA | 0.82 | 0.77 | 0.43 | 0.20 | 0.16 | 0.26 | 0.15 | 0.43 | 0.35 | 4.31 | 1.71 | 0.78 | 0.80 | 0.63 | 0.50 | 0.58 | 0.41 | 0.57 | 0.74 | 0.60 | 4.34 | 6.53 | 4.18 | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.77 | 0.63 | 0.57 |
| TAURINE | ME392715 | 0.03 | 0.04 | 0.01 | 0.03 | 0.06 | 0.02 | NA | NA | NA | 0.47 | 0.32 | 0.37 | 0.15 | 0.08 | 0.11 | 0.06 | 0.21 | 0.24 | 2.26 | 1.93 | 0.27 | 0.38 | 0.37 | 0.14 | 0.34 | 0.16 | 0.66 | 0.59 | 0.31 | 5.03 | 5.30 | 4.07 | 0.18 | 0.20 | 0.08 | 0.10 | 0.07 | 0.06 | NA | NA | NA | 0.56 | 0.37 | 0.78 |
| N-BUTYRYLGLYCINE | ME392671 | NA | NA | NA | NA | NA | NA | 0.07 | 0.08 | 0.10 | 0.53 | 0.47 | 0.37 | NA | NA | NA | NA | 0.18 | 0.20 | 4.18 | 3.24 | NA | NA | NA | NA | NA | NA | 0.47 | 0.44 | 0.55 | 2.46 | 2.25 | 1.97 | NA | NA | NA | NA | NA | NA | 0.08 | 0.06 | 0.07 | 0.61 | 0.42 | 0.95 |
| THIOACETIC ACID | ME392721 | 1.27 | 1.20 | 1.29 | 1.27 | 1.21 | 0.95 | 0.18 | 0.28 | 0.31 | 0.63 | 0.74 | 0.58 | 0.16 | 0.05 | 0.11 | 0.04 | 0.08 | 0.08 | NA | NA | 2.54 | 2.48 | 2.12 | 2.07 | 2.55 | 1.83 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.82 | 0.96 | 0.87 | 0.55 | 0.53 | 0.49 |
| ARABINOSE | ME392553 | 0.15 | 0.17 | 0.10 | 0.19 | 0.23 | 0.09 | NA | NA | NA | 0.37 | 0.27 | 0.40 | 0.04 | 0.15 | 0.04 | 0.22 | NA | NA | 0.49 | 0.45 | 1.34 | 1.52 | 1.10 | 1.45 | 3.02 | 1.43 | NA | NA | NA | 4.27 | 5.32 | 2.29 | 0.44 | 0.40 | 0.19 | 0.57 | 0.46 | 0.30 | NA | NA | NA | 0.21 | 0.14 | 0.16 |
| GALACTARIC ACID, SACCHARIC ACID | ME392599 | 0.37 | 0.34 | 0.23 | 0.29 | 0.20 | 0.15 | NA | NA | NA | 0.10 | 0.08 | 0.10 | 0.03 | 1.79 | 0.01 | 0.66 | NA | NA | 0.41 | 0.31 | 2.86 | 0.37 | 2.64 | 2.13 | 0.22 | 1.79 | 0.76 | 0.58 | 0.69 | 1.25 | 1.10 | 0.88 | 2.38 | 1.94 | 3.02 | 0.48 | 0.66 | 0.78 | NA | NA | NA | 0.09 | 0.07 | 0.09 |
| FERULIC ACID | ME392596 | 0.53 | 0.52 | 0.15 | 0.30 | 0.52 | 0.08 | NA | NA | NA | NA | NA | NA | 0.34 | 0.35 | 0.55 | 0.32 | NA | NA | NA | NA | 1.67 | 1.72 | 1.06 | 2.03 | 1.63 | 0.82 | NA | NA | NA | NA | NA | NA | 1.36 | 0.98 | 0.79 | 0.85 | 0.63 | 0.81 | NA | NA | NA | NA | NA | NA |
| 3-UREIDOPROPIONATE, ASPARAGINE, GLYCYL-GLYCINE | ME392504 | 0.02 | 0.03 | 0.16 | 0.05 | 0.04 | 0.12 | NA | NA | NA | NA | NA | NA | 0.20 | 0.58 | 0.05 | 0.50 | 0.12 | 0.10 | NA | NA | 2.78 | 0.58 | 2.30 | 2.41 | 0.81 | 2.03 | NA | NA | NA | NA | NA | NA | 0.30 | 0.57 | 0.72 | 0.23 | 0.45 | 0.56 | NA | NA | NA | NA | NA | NA |
| METHYL BETA-GALACTOSIDE | ME392648 | 0.27 | 0.29 | 0.19 | 0.32 | 0.34 | 0.15 | NA | NA | NA | 0.04 | 0.03 | 0.07 | NA | NA | NA | NA | 0.10 | 0.05 | 0.13 | 0.12 | 0.15 | 2.84 | 1.32 | 0.08 | 5.38 | 2.53 | 0.39 | 0.50 | 0.49 | 0.43 | 0.93 | 0.73 | 1.97 | 1.11 | 1.14 | 2.01 | 1.10 | 1.21 | NA | NA | NA | 0.05 | 0.02 | 0.04 |
| N-BENZOYL-D5-GLYCINE | ME392670 | 0.18 | 0.13 | 0.24 | 0.22 | 0.10 | 0.20 | 0.22 | 0.27 | 0.29 | 0.13 | 0.07 | 0.13 | 1.76 | 1.89 | 1.78 | 1.54 | 1.39 | 1.41 | 1.00 | 1.36 | 1.49 | 1.54 | 1.31 | 1.43 | 1.26 | 1.36 | 1.87 | 1.59 | 1.89 | 1.10 | 0.73 | 1.33 | 1.37 | 0.60 | 1.39 | 1.24 | 0.48 | 1.45 | 0.29 | 0.25 | 0.25 | 0.15 | 0.03 | 0.15 |
| GLUCONIC ACID | ME392602 | 0.12 | 0.10 | 0.19 | 0.14 | 0.14 | 0.16 | 0.00 | 0.00 | 0.00 | 0.10 | 0.12 | 0.09 | 0.02 | 0.80 | 0.02 | 1.00 | 0.01 | 0.01 | 0.56 | 0.29 | 3.07 | 1.09 | 2.71 | 3.05 | 1.33 | 2.90 | 0.07 | 0.07 | 0.07 | 1.24 | 1.70 | 0.91 | 1.94 | 1.72 | 1.55 | 1.36 | 1.36 | 1.41 | 0.01 | 0.01 | 0.01 | 0.16 | 0.10 | 0.10 |
| 4-ETHYLOCTANOIC ACID | ME392514 | 0.06 | 0.09 | 0.07 | 0.08 | 0.07 | 0.06 | NA | NA | NA | NA | NA | NA | 0.27 | 0.16 | 0.26 | 0.07 | 0.69 | 0.51 | NA | NA | 4.58 | 1.23 | 2.34 | NA | NA | NA | 2.00 | 2.00 | 2.31 | 0.37 | 0.32 | 0.37 | 0.47 | 0.31 | 0.47 | 0.29 | 0.29 | 0.29 | 0.35 | 0.35 | 0.37 | NA | NA | NA |
| 5-AMINOPENTANOIC ACID, BETAINE | ME392528 | 0.00 | 0.04 | 0.00 | 0.00 | 0.05 | 0.00 | NA | NA | NA | NA | NA | NA | 0.09 | 0.01 | 0.18 | 0.01 | 1.37 | 1.03 | NA | NA | NA | NA | NA | NA | NA | NA | 3.56 | 3.42 | 4.25 | NA | NA | NA | 0.00 | 3.14 | 0.00 | 0.00 | 2.72 | 0.00 | NA | NA | NA | 0.00 | 0.02 | 0.00 |
| ASCORBIC ACID, GLUCURONOLACTONE | ME392557 | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.04 | 0.05 | 0.08 | NA | NA | NA | NA | NA | NA | 0.31 | 0.52 | 0.21 | 0.22 | 0.17 | 0.20 | 0.23 | 0.17 | 0.40 | 0.39 | 0.42 | 3.76 | 4.31 | 2.91 | 0.18 | 0.15 | 0.13 | 0.11 | 0.15 | 0.11 | NA | NA | NA | 0.08 | 0.09 | 0.07 |
| N-FORMYL-METHIONINE | ME392672 | NA | NA | NA | NA | NA | NA | 0.11 | 0.08 | 0.07 | 2.49 | 1.44 | 1.16 | 0.27 | 0.06 | 0.25 | 0.06 | 0.12 | 0.19 | 0.33 | 0.15 | 0.19 | 0.23 | 0.11 | NA | NA | NA | 0.42 | 0.27 | 0.24 | 9.92 | 4.19 | 4.26 | 0.36 | 0.21 | 0.11 | 0.33 | 0.22 | 0.12 | 0.10 | 0.07 | 0.12 | 1.80 | 1.08 | 2.67 |
| 1,6-ANHYDRO-B-GLUCOSE | ME392470 | 0.22 | 0.20 | 0.16 | 0.18 | 0.26 | 0.11 | NA | NA | NA | NA | NA | NA | 0.47 | 0.49 | 0.77 | 0.62 | 0.57 | 0.60 | NA | NA | 0.57 | 1.45 | 1.31 | 0.76 | 2.32 | 1.32 | NA | NA | NA | 2.13 | 1.89 | 1.30 | 0.60 | 0.44 | 0.48 | 0.72 | 0.47 | 0.49 | NA | NA | NA | NA | NA | NA |
| PYROGLUTAMIC ACID | ME392699 | 0.32 | 0.37 | 0.21 | 0.27 | 0.41 | 0.14 | NA | NA | NA | 0.50 | 0.33 | 0.35 | 0.55 | 0.33 | 0.65 | 0.20 | 0.28 | 0.29 | 1.08 | 0.87 | 1.03 | 1.75 | 0.91 | 0.94 | 1.03 | 0.90 | 0.75 | 0.51 | 0.73 | 3.69 | 3.67 | 2.08 | 0.36 | 0.35 | 0.45 | 0.26 | 0.23 | 0.24 | NA | NA | NA | 0.49 | 0.20 | 0.43 |
| RETINOIC ACID | ME392703 | 0.02 | 0.02 | 0.00 | 0.35 | 0.03 | 0.00 | NA | NA | NA | NA | NA | NA | 0.02 | 2.09 | 0.02 | 4.76 | 0.03 | 0.05 | NA | NA | 2.65 | 1.81 | 0.18 | 2.88 | 2.35 | 0.29 | 0.16 | 0.14 | 0.20 | NA | NA | NA | 0.55 | 0.13 | 1.30 | 0.28 | 0.09 | 1.07 | NA | NA | NA | NA | NA | NA |
| 8-HYDROXYQUINOLINE, INDOLE-3-CARBOXALDEHYDE | ME392534 | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.49 | 0.38 | 0.34 | 1.00 | 0.10 | 1.31 | 0.03 | NA | NA | NA | NA | 0.90 | 1.26 | 0.90 | 0.95 | 1.56 | 0.84 | 2.37 | 1.24 | 1.76 | 2.40 | 1.33 | 1.72 | 0.50 | 1.00 | 0.34 | 0.36 | 0.92 | 0.28 | NA | NA | NA | 0.32 | 0.21 | 0.26 |
| SUBERIC ACID | ME392710 | NA | NA | NA | NA | NA | NA | 0.18 | 0.16 | 0.26 | NA | NA | NA | NA | NA | NA | NA | 0.61 | 0.68 | 0.15 | 0.13 | NA | NA | NA | NA | NA | NA | 3.50 | 2.97 | 3.83 | 1.01 | 0.72 | 0.82 | 0.21 | 0.12 | 0.05 | 0.15 | 0.06 | 0.06 | 0.15 | 0.17 | 0.18 | 0.05 | 0.02 | 0.07 |
| D15-OCTANOIC ACID | ME392584 | 0.17 | 0.18 | 0.22 | 0.20 | 0.18 | 0.17 | 0.16 | 0.21 | 0.22 | 0.13 | 0.13 | 0.12 | 0.41 | 0.46 | 0.44 | 0.45 | 0.50 | 0.50 | 0.49 | 0.50 | 1.37 | 1.34 | 1.85 | 1.99 | 1.74 | 1.85 | 2.21 | 1.93 | 1.94 | 2.08 | 1.84 | 1.86 | 0.34 | 0.34 | 0.34 | 0.31 | 0.33 | 0.31 | 0.19 | 0.17 | 0.16 | 0.14 | 0.14 | 0.14 |
| ALLOTHREONINE, HOMOSERINE | ME392544 | 0.12 | 0.15 | 0.49 | 0.19 | 0.18 | 0.33 | NA | NA | NA | NA | NA | NA | 1.24 | 2.16 | 1.06 | 1.73 | NA | NA | NA | NA | NA | NA | NA | 2.03 | 0.97 | 5.22 | 0.82 | 0.67 | 1.26 | 0.37 | 0.41 | 0.21 | 0.69 | 0.61 | 2.13 | 0.20 | 0.29 | 1.68 | NA | NA | NA | NA | NA | NA |
| GLUCURONIC ACID | ME392607 | 0.07 | 0.05 | 0.17 | 0.07 | 0.05 | 0.14 | NA | NA | NA | 0.13 | 0.14 | 0.09 | 0.29 | 0.70 | 0.36 | 0.82 | NA | NA | 0.32 | 0.41 | 2.37 | 0.54 | 2.22 | 2.44 | 0.45 | 2.42 | NA | NA | NA | 1.45 | 1.50 | 0.99 | 0.43 | 1.08 | 1.43 | 0.37 | 1.12 | 1.59 | NA | NA | NA | 0.13 | 0.11 | 0.13 |
| SERINE | ME392706 | 0.13 | 0.16 | 0.21 | 0.17 | 0.19 | 0.14 | NA | NA | NA | NA | NA | NA | 0.63 | 0.83 | 0.33 | 0.50 | NA | NA | NA | NA | 2.78 | 0.68 | 2.55 | 2.12 | 0.68 | 1.59 | NA | NA | NA | 0.28 | 0.30 | 0.22 | 0.84 | 0.67 | 1.18 | 0.34 | 0.37 | 0.55 | NA | NA | NA | NA | NA | NA |
| CITRIC ACID, ISOCITRIC ACID | ME392574 | 0.08 | 0.03 | 0.06 | 0.03 | 0.03 | 0.03 | 0.14 | 0.15 | 0.15 | 0.44 | 0.31 | 0.07 | 0.06 | 0.22 | 0.06 | 0.16 | 0.96 | 0.72 | 3.51 | 0.86 | 0.69 | 0.90 | 0.59 | 0.67 | 0.87 | 0.46 | 1.80 | 1.90 | 1.64 | 4.07 | 3.47 | 4.06 | 0.54 | 0.35 | 0.31 | 0.26 | 0.21 | 0.14 | 0.23 | 0.16 | 0.18 | 0.28 | 0.15 | 0.31 |
| N-ACETYL-GLUTAMIC ACID | ME392658 | 0.19 | 0.26 | 0.01 | 0.21 | 0.36 | 0.01 | NA | NA | NA | 0.46 | 0.39 | 0.21 | 3.06 | 0.07 | 3.26 | 0.13 | NA | NA | 0.76 | 0.49 | 1.17 | 0.70 | 0.54 | 0.85 | 1.28 | 0.42 | 0.53 | 0.51 | 0.55 | 2.48 | 2.47 | 2.56 | 0.14 | 1.60 | 0.23 | 0.61 | 3.67 | 0.25 | NA | NA | NA | 0.17 | 0.21 | 0.17 |
| N-ACETYL-PHENYLALANINE | ME392661 | NA | NA | NA | NA | NA | NA | 0.39 | 0.32 | 0.47 | NA | NA | NA | 0.30 | 0.18 | 0.93 | 0.17 | 0.71 | 0.74 | NA | NA | 0.51 | 0.84 | 0.51 | 0.58 | 0.68 | 0.44 | 3.62 | 4.64 | 4.94 | NA | NA | NA | 0.74 | 0.51 | 0.41 | 0.52 | 0.49 | 0.31 | NA | NA | NA | NA | NA | NA |
| DIACETYL | ME392591 | NA | NA | NA | NA | NA | NA | 0.16 | 0.19 | 0.18 | NA | NA | NA | 0.12 | 0.12 | 0.15 | 0.12 | 0.47 | 0.43 | 4.45 | 1.77 | 0.56 | 0.54 | 0.43 | 0.69 | 0.67 | 0.56 | 0.61 | 0.78 | 0.58 | 3.98 | 6.46 | 3.95 | NA | NA | NA | NA | NA | NA | 0.25 | 0.20 | 0.21 | NA | NA | NA |
| PENTANEDECANOIC ACID | ME392685 | 1.43 | 1.21 | 0.03 | 0.35 | 0.26 | 0.02 | 0.04 | 0.04 | 0.05 | NA | NA | NA | 4.05 | 0.10 | 3.66 | 0.12 | 0.43 | 0.42 | NA | NA | 0.76 | 1.16 | 0.64 | 0.54 | 0.67 | 0.43 | 1.64 | 1.03 | 1.64 | NA | NA | NA | 9.74 | 0.60 | 0.64 | 1.88 | 0.70 | 0.96 | 0.14 | 0.11 | 0.15 | 0.01 | 0.01 | 0.01 |
| 2-HYDROXYBUTYRIC ACID, 3-HYDROXYBUTYRIC ACID, 3-HYDROXYISOBUTYRIC ACID | ME392474 | NA | NA | NA | NA | NA | NA | 0.51 | 0.56 | 0.65 | NA | NA | NA | 0.29 | 0.04 | 0.42 | 0.02 | 2.89 | 2.40 | NA | NA | 0.35 | 1.47 | 0.25 | 0.40 | 1.10 | 0.37 | 3.97 | 4.45 | 3.31 | 1.49 | 1.77 | 1.03 | 0.56 | 0.37 | 0.14 | 0.21 | 0.22 | 0.08 | 0.66 | 0.51 | 0.57 | NA | NA | NA |
| 2,6-DIHYDROXYBENZOIC ACID | ME392484 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | NA | 0.32 | 0.28 | 0.38 | 1.79 | 1.86 | 1.64 | 0.06 | 0.00 | 0.04 | 0.00 | 0.76 | 0.87 | 4.16 | 3.97 | NA | NA | NA | NA | NA | NA | 1.16 | 1.61 | 1.42 | 4.42 | 3.51 | 2.42 | 0.01 | 0.01 | 0.01 | 0.02 | 0.04 | 0.00 | 0.42 | 0.33 | 0.39 | 1.41 | 1.20 | 1.04 |
| LINOLEIC ACID | ME392638 | 0.64 | 0.65 | 0.38 | 0.09 | 0.06 | 0.21 | 0.13 | 0.11 | 0.21 | 0.00 | 0.00 | 0.00 | 0.56 | 0.77 | 0.59 | 0.76 | 0.55 | 1.23 | 0.00 | 0.00 | 2.64 | 2.77 | 2.21 | 2.19 | 2.16 | 2.09 | 1.61 | 1.21 | 1.34 | NA | NA | NA | 2.02 | 1.97 | 1.38 | 0.80 | 1.45 | 0.73 | 0.62 | 0.66 | 0.81 | 0.00 | 0.00 | 0.00 |
| MALIC ACID | ME392642 | 0.06 | 0.10 | 0.01 | 0.04 | 0.08 | 0.01 | 0.18 | 0.14 | 0.19 | 0.04 | 0.02 | 0.00 | 0.42 | 0.05 | 0.31 | 0.03 | NA | NA | 0.14 | 0.02 | 0.27 | 3.08 | 0.26 | 0.13 | 1.11 | 0.09 | 6.94 | 4.88 | 5.73 | 0.39 | 0.17 | 0.19 | 0.32 | 0.08 | 0.07 | 0.25 | 0.07 | 0.04 | 0.42 | 0.43 | 0.41 | 0.02 | 0.01 | 0.01 |
| 3-(4-HYDROXYPHENYL)PYRUVIC ACID | ME392489 | NA | NA | NA | NA | NA | NA | 0.04 | 0.05 | 0.05 | 0.52 | 0.25 | 0.34 | 0.05 | 0.01 | 0.11 | 0.00 | 0.07 | 0.04 | 2.61 | 1.52 | NA | NA | NA | NA | NA | NA | 0.58 | 0.59 | 0.51 | 4.36 | 2.33 | 2.11 | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.24 | 0.20 | 0.38 |
| INOSINE | ME392629 | 0.07 | 0.09 | 0.08 | 0.09 | 0.19 | 0.09 | 0.11 | 0.07 | 0.05 | NA | NA | NA | 1.27 | 1.37 | 1.55 | 1.44 | 2.69 | 0.30 | NA | NA | 2.79 | 1.03 | 2.25 | 2.00 | 0.53 | 1.47 | 0.07 | 0.35 | 0.04 | NA | NA | NA | 1.56 | 0.94 | 1.69 | 0.89 | 0.54 | 1.65 | 0.08 | 0.18 | 0.04 | NA | NA | NA |
| 2-HYDROXY-3-METHYLPENTANOIC ACID, 2-HYDROXY-4-METHYLPENTANOIC ACID | ME392473 | 0.08 | 0.45 | NA | 0.07 | 0.68 | NA | NA | NA | NA | 0.29 | 0.42 | 0.14 | NA | NA | NA | NA | 0.38 | 0.42 | 0.19 | 0.77 | 0.14 | 8.05 | 0.06 | 0.11 | 2.31 | 0.02 | 0.77 | 1.00 | 0.93 | 1.38 | 0.97 | 0.87 | 0.38 | 2.31 | 0.04 | 0.14 | 1.99 | 0.02 | 0.26 | 0.13 | 0.25 | 0.34 | 0.08 | 0.29 |
| 4-BROMO-PHENYLALANINE | ME392512 | 0.11 | 0.12 | 0.17 | 0.13 | 0.14 | 0.13 | 0.14 | 0.16 | 0.16 | 0.07 | 0.07 | 0.08 | 0.46 | 0.46 | 0.52 | 0.46 | 0.28 | 0.32 | 0.25 | 0.29 | 1.48 | 1.43 | 1.71 | 1.86 | 1.65 | 1.75 | 2.33 | 1.98 | 2.28 | 1.69 | 1.44 | 1.72 | 0.84 | 0.87 | 0.89 | 0.81 | 0.83 | 0.83 | 0.15 | 0.15 | 0.14 | 0.11 | 0.12 | 0.12 |
| TAUROURSODEOXYCHOLIC ACID | ME392719 | 0.03 | 0.03 | 0.03 | 0.05 | 0.05 | 0.03 | 0.09 | 0.04 | 0.45 | NA | NA | NA | 0.00 | 0.10 | 0.00 | 0.21 | 0.01 | 4.39 | NA | NA | 0.34 | 0.40 | 0.20 | 0.81 | 0.87 | 0.25 | 6.94 | 3.08 | 2.37 | NA | NA | NA | 0.25 | 0.16 | 0.11 | 0.31 | 0.36 | 0.15 | 0.89 | 0.43 | 0.23 | NA | NA | NA |
| HIPPURIC ACID | ME392618 | NA | NA | NA | NA | NA | NA | 0.01 | 0.16 | 0.01 | 0.37 | 5.45 | 0.29 | NA | NA | NA | NA | 0.19 | 0.02 | 11.77 | 0.73 | NA | NA | NA | NA | NA | NA | 0.10 | 0.04 | 0.15 | 2.77 | 2.04 | 1.54 | 0.00 | 0.04 | 0.00 | 0.00 | 0.03 | 0.00 | 0.01 | 0.22 | 0.01 | 0.30 | 4.74 | 0.26 |
| INDOLE-2,4,5,6,7-D5-3-ACETIC ACID | ME392624 | 0.09 | 0.10 | 0.10 | 0.10 | 0.09 | 0.10 | 0.15 | 0.20 | 0.21 | 0.07 | 0.03 | 0.07 | 0.36 | 0.41 | 0.31 | 0.41 | 0.50 | 0.50 | 0.46 | 0.45 | 1.62 | 1.52 | 1.55 | 1.73 | 1.49 | 1.60 | 2.01 | 1.85 | 1.82 | 1.77 | 1.64 | 1.75 | 1.27 | 1.27 | 1.33 | 1.18 | 0.55 | 1.28 | 0.19 | 0.17 | 0.17 | 0.05 | 0.09 | 0.08 |
| ISETHIONIC ACID | ME392630 | 0.07 | 0.03 | 0.03 | 0.06 | 0.03 | 0.02 | NA | NA | NA | 0.31 | 0.33 | 0.42 | 0.01 | 0.09 | 0.01 | 0.07 | NA | NA | 0.32 | 1.24 | 0.53 | 0.50 | 0.30 | 0.47 | 0.45 | 0.21 | NA | NA | NA | 4.57 | 5.16 | 3.43 | 0.40 | 0.25 | 0.22 | 0.28 | 0.26 | 0.21 | NA | NA | NA | 0.74 | 0.56 | 0.60 |
| 4-PYRIDOXIC ACID | ME392526 | 0.01 | 0.01 | 0.00 | 0.01 | 0.01 | 0.00 | NA | NA | NA | 0.52 | 0.66 | 0.77 | 1.93 | 0.52 | 1.55 | 0.44 | 0.09 | 0.20 | 1.43 | 2.59 | 1.92 | 1.96 | 1.31 | 1.65 | 1.70 | 1.02 | 0.74 | 0.49 | 0.95 | NA | NA | NA | 2.02 | 1.25 | 1.09 | 1.67 | 0.45 | 0.99 | 0.15 | 0.10 | 0.10 | 1.23 | 0.92 | 1.09 |
| HISTIDINE | ME392619 | 0.09 | 0.11 | 0.09 | 0.15 | 0.21 | 0.06 | NA | NA | NA | NA | NA | NA | 0.27 | 0.34 | 0.39 | 0.22 | 0.31 | 0.30 | 0.14 | 0.06 | 2.78 | 2.34 | 2.21 | 2.37 | 2.46 | 1.44 | 0.29 | 0.34 | 0.25 | 0.64 | 0.62 | 0.45 | 0.56 | 0.38 | 0.67 | 0.31 | 0.26 | 0.34 | NA | NA | NA | NA | NA | NA |
| HYDROXYPHENYLLACTIC ACID | ME392622 | 0.25 | 0.07 | 0.00 | 0.25 | 0.09 | 0.00 | 0.30 | 0.29 | 0.37 | 4.24 | 1.47 | 0.54 | NA | NA | NA | NA | 0.85 | 1.05 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 5.11 | 1.08 | 1.42 | 0.24 | 0.15 | 0.01 | 0.28 | 1.37 | 0.02 | NA | NA | NA | NA | NA | NA |
| METHIONINE | ME392645 | 0.19 | 0.25 | 0.07 | 0.21 | 0.23 | 0.08 | 0.41 | 0.46 | 0.42 | NA | NA | NA | 1.75 | 0.79 | 1.02 | 0.59 | 0.89 | 1.61 | NA | NA | NA | NA | NA | NA | NA | NA | 4.35 | 1.94 | 3.79 | NA | NA | NA | 1.37 | 0.93 | 1.23 | 0.58 | 0.52 | 0.53 | 0.47 | 0.41 | 0.42 | NA | NA | NA |
Factors:
| F1 | Experiment:community | Sample_type:caecal | Colonization:Bt_Ca_Er_Pd_Et |
| F2 | Experiment:community | Sample_type:caecal | Colonization:Cs_Bt_Ca_Er_Pd_Et |
| F3 | Experiment:community | Sample_type:caecal | Colonization:germ-free |
| F4 | Experiment:community | Sample_type:feces | Colonization:Bt_Ca_Er_Pd_Et |
| F5 | Experiment:community | Sample_type:feces | Colonization:Cs_Bt_Ca_Er_Pd_Et |
| F6 | Experiment:community | Sample_type:feces | Colonization:germ-free |
| F7 | Experiment:community | Sample_type:serum | Colonization:Bt_Ca_Er_Pd_Et |
| F8 | Experiment:community | Sample_type:serum | Colonization:Cs_Bt_Ca_Er_Pd_Et |
| F9 | Experiment:community | Sample_type:serum | Colonization:germ-free |
| F10 | Experiment:community | Sample_type:urine | Colonization:Bt_Ca_Er_Pd_Et |
| F11 | Experiment:community | Sample_type:urine | Colonization:Cs_Bt_Ca_Er_Pd_Et |
| F12 | Experiment:community | Sample_type:urine | Colonization:germ-free |
| F13 | Experiment:conventional | Sample_type:caecal | Colonization:conventional |
| F14 | Experiment:conventional | Sample_type:caecal | Colonization:germ-free |
| F15 | Experiment:conventional | Sample_type:feces | Colonization:conventional |
| F16 | Experiment:conventional | Sample_type:feces | Colonization:germ-free |
| F17 | Experiment:conventional | Sample_type:serum | Colonization:conventional |
| F18 | Experiment:conventional | Sample_type:serum | Colonization:germ-free |
| F19 | Experiment:conventional | Sample_type:urine | Colonization:conventional |
| F20 | Experiment:conventional | Sample_type:urine | Colonization:germ-free |
| F21 | Experiment:mono-colonization_2 | Sample_type:caecal | Colonization:As |
| F22 | Experiment:mono-colonization_2 | Sample_type:caecal | Colonization:Cp |
| F23 | Experiment:mono-colonization_2 | Sample_type:caecal | Colonization:germ-free |
| F24 | Experiment:mono-colonization_2 | Sample_type:feces | Colonization:As |
| F25 | Experiment:mono-colonization_2 | Sample_type:feces | Colonization:Cp |
| F26 | Experiment:mono-colonization_2 | Sample_type:feces | Colonization:germ-free |
| F27 | Experiment:mono-colonization_2 | Sample_type:serum | Colonization:As |
| F28 | Experiment:mono-colonization_2 | Sample_type:serum | Colonization:Cp |
| F29 | Experiment:mono-colonization_2 | Sample_type:serum | Colonization:germ-free |
| F30 | Experiment:mono-colonization_2 | Sample_type:urine | Colonization:As |
| F31 | Experiment:mono-colonization_2 | Sample_type:urine | Colonization:Cp |
| F32 | Experiment:mono-colonization_2 | Sample_type:urine | Colonization:germ-free |
| F33 | Experiment:mono-colonization | Sample_type:caecal | Colonization:Bt |
| F34 | Experiment:mono-colonization | Sample_type:caecal | Colonization:Cs |
| F35 | Experiment:mono-colonization | Sample_type:caecal | Colonization:germ-free |
| F36 | Experiment:mono-colonization | Sample_type:feces | Colonization:Bt |
| F37 | Experiment:mono-colonization | Sample_type:feces | Colonization:Cs |
| F38 | Experiment:mono-colonization | Sample_type:feces | Colonization:germ-free |
| F39 | Experiment:mono-colonization | Sample_type:serum | Colonization:Bt |
| F40 | Experiment:mono-colonization | Sample_type:serum | Colonization:Cs |
| F41 | Experiment:mono-colonization | Sample_type:serum | Colonization:germ-free |
| F42 | Experiment:mono-colonization | Sample_type:urine | Colonization:Bt |
| F43 | Experiment:mono-colonization | Sample_type:urine | Colonization:Cs |
| F44 | Experiment:mono-colonization | Sample_type:urine | Colonization:germ-free |
