Clustering data with hclust algorithm for (Study ST003427)
(Analysis AN005627)| Metabolite | Structure | F1 | F2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | F13 | F14 | F15 | F16 | F17 | F18 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Cyanocobalamin 147 | ME897334 | 0.29 | 0.33 | 0.18 | 0.32 | 0.36 | 0.14 | 0.27 | 0.65 | 0.53 | 0.78 | 0.59 | 0.81 | 0.88 | 0.56 | 0.58 | 0.11 | 16.49 | 0.00 |
| Cyanocobalamin 457 | ME897335 | 0.31 | 0.39 | 0.17 | 0.31 | 0.32 | 0.19 | 0.23 | 0.60 | 0.31 | 0.51 | 0.44 | 0.80 | 0.64 | 0.42 | 0.36 | 0.07 | 16.11 | NA |
| Citric 173 | ME897220 | NA | 4.39 | 7.30 | 0.08 | 1.62 | 7.90 | 7.42 | 0.03 | 0.02 | 0.03 | 0.03 | 0.02 | 0.03 | 0.04 | 0.04 | 0.02 | 0.00 | 0.01 |
| pABA 120 | ME897288 | 0.06 | 0.14 | 0.11 | 0.05 | 1.29 | 0.06 | 0.06 | 0.07 | 0.08 | 0.40 | 0.06 | 2.34 | 5.77 | 0.08 | 0.07 | 6.84 | 0.59 | 0.14 |
| Succinic 73 | ME897193 | 0.23 | 0.25 | 7.51 | 0.25 | 6.17 | 1.60 | 0.28 | 0.04 | 0.04 | 0.38 | 0.07 | 0.36 | 0.24 | 0.24 | 0.04 | 0.01 | 0.01 | 0.00 |
| Succinic 99 | ME897194 | 0.20 | 0.22 | 8.20 | 0.22 | 6.06 | 1.39 | 0.23 | 0.04 | 0.04 | 0.32 | 0.05 | 0.32 | 0.20 | 0.21 | 0.04 | 0.01 | 0.01 | 0.01 |
| Propionic PARENT | ME897185 | 1.28 | 1.35 | 7.75 | 1.11 | 0.01 | 1.10 | 1.40 | 0.48 | 0.33 | 0.14 | 0.23 | 0.09 | 0.07 | 0.15 | 0.53 | 0.02 | 0.05 | 0.01 |
| VY-3-135 355 | ME897318 | 0.78 | 6.15 | 3.63 | 0.54 | 0.25 | 0.25 | 0.79 | 0.34 | 0.28 | 0.30 | 0.23 | 0.27 | 0.15 | 0.34 | 0.21 | 0.34 | 0.21 | 0.40 |
| VY-3-135 412 | ME897317 | 1.21 | 6.05 | 4.15 | 0.67 | 0.39 | 0.34 | 0.87 | 0.08 | 0.13 | 0.09 | 0.19 | 0.14 | 0.12 | 0.15 | 0.09 | 0.14 | 0.07 | 0.52 |
| Malonic 59 | ME897191 | 0.03 | 0.12 | 2.97 | 0.17 | 4.10 | 0.68 | 0.01 | 0.07 | 0.18 | 2.24 | 0.44 | 2.65 | 2.99 | 1.46 | 0.00 | 0.00 | 0.00 | 0.00 |
| NADPH 408 | ME897243 | 0.32 | 1.47 | 0.95 | 2.19 | 0.31 | 5.33 | 4.57 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Cerulenin 207 | ME897307 | 0.92 | 0.91 | 1.31 | 1.00 | 1.61 | 1.73 | 1.05 | 0.48 | 0.46 | 0.43 | 0.60 | 0.43 | 0.34 | 0.42 | 0.54 | 0.55 | 6.43 | 0.26 |
| HEPES 107 | ME897223 | 1.19 | 1.24 | 1.36 | 1.20 | 1.62 | 1.25 | 1.25 | 0.59 | 0.51 | 0.57 | 0.60 | 0.55 | 0.53 | 0.57 | 0.60 | 0.00 | 5.27 | 0.01 |
| HEPES 80 | ME897222 | 1.22 | 1.26 | 1.35 | 1.18 | 1.67 | 1.30 | 1.25 | 0.56 | 0.46 | 0.58 | 0.59 | 0.55 | 0.56 | 0.57 | 0.59 | 0.00 | 5.14 | 0.00 |
| C75 209 | ME897226 | 1.15 | 1.73 | 1.62 | 1.58 | 0.35 | 2.15 | 0.37 | 0.95 | 1.24 | 1.57 | 1.71 | 0.13 | 0.08 | 2.75 | 0.24 | 0.02 | 0.06 | 0.06 |
| Malonyl-CoA 303 | ME897340 | 1.78 | 1.98 | 3.25 | 1.81 | 2.47 | 2.73 | 1.58 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Malonyl-CoA 408 | ME897257 | 1.90 | 1.95 | 3.15 | 1.78 | 2.55 | 2.58 | 1.64 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.01 | 0.00 | 0.00 | 0.00 |
| Oxaloacetic 87 | ME897197 | 2.84 | 3.14 | 1.07 | 2.76 | 0.09 | 2.58 | 1.65 | 0.02 | 0.07 | 0.03 | 0.01 | 0.04 | 0.01 | 0.08 | 0.11 | 0.04 | 0.06 | 0.03 |
| Ketoglutaric 101 | ME897203 | 2.30 | 2.35 | 1.35 | 2.02 | 0.21 | 2.60 | 2.74 | 0.28 | 0.23 | 0.15 | 0.28 | 0.08 | 0.06 | 0.24 | 0.31 | 0.02 | 0.01 | 0.01 |
| Ketoglutaric 57 | ME897204 | 2.20 | 2.30 | 1.32 | 1.95 | 0.32 | 2.47 | 2.62 | 0.31 | 0.30 | 0.21 | 0.35 | 0.13 | 0.11 | 0.31 | 0.38 | 0.07 | 0.05 | 0.03 |
| Malic 115 | ME897201 | 2.55 | 2.60 | 1.12 | 2.35 | 0.13 | 2.50 | 2.71 | 0.09 | 0.10 | 0.08 | 0.10 | 0.07 | 0.10 | 0.10 | 0.11 | 0.01 | 0.00 | 0.01 |
| Fumaric 71 | ME897192 | 2.61 | 2.68 | 0.92 | 2.35 | 0.12 | 2.31 | 2.91 | 0.07 | 0.07 | 0.06 | 0.08 | 0.07 | 0.09 | 0.09 | 0.08 | 0.01 | 0.03 | 0.02 |
| Malic 71 | ME897202 | 2.64 | 2.67 | 0.98 | 2.35 | 0.11 | 2.38 | 2.84 | 0.08 | 0.08 | 0.06 | 0.09 | 0.06 | 0.08 | 0.08 | 0.09 | 0.01 | 0.00 | 0.01 |
| NADH 408 | ME897241 | 2.80 | 1.27 | 2.15 | 1.82 | 1.13 | 2.82 | 3.03 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| NADH 649 | ME897330 | 2.55 | 1.26 | 2.30 | 1.86 | 1.19 | 3.08 | 2.89 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Propionyl-CoA 408 | ME897252 | 2.04 | 2.17 | 2.62 | 2.27 | 0.78 | 3.07 | 2.01 | 0.02 | 0.03 | 0.04 | 0.03 | 0.03 | 0.01 | 0.02 | 0.02 | 0.01 | 0.02 | 0.02 |
| Butyryl-CoA 408 | ME897254 | 2.03 | 2.10 | 3.21 | 2.05 | 0.85 | 2.95 | 2.05 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Butyryl-CoA 79 | ME897253 | 1.99 | 2.21 | 3.13 | 2.01 | 0.83 | 2.98 | 2.07 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Coenzyme A 408 | ME897246 | 2.42 | 2.37 | 1.79 | 2.43 | 1.48 | 2.24 | 2.14 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Coenzyme A 79 | ME897245 | 2.44 | 2.43 | 1.74 | 2.39 | 1.54 | 2.18 | 2.14 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Acetyl-CoA 408 | ME897250 | 1.91 | 2.08 | 1.61 | 2.60 | 1.32 | 2.32 | 1.87 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Lauroyl-CoA 408 | ME897263 | 1.96 | 2.23 | 2.16 | 2.65 | 1.28 | 2.48 | 1.72 | 0.08 | 0.08 | 0.07 | 0.04 | 0.05 | 0.08 | 0.07 | 0.07 | 0.08 | 0.10 | 0.06 |
| Succinyl-CoA 408 | ME897259 | 2.14 | 2.37 | 2.19 | 2.54 | 1.17 | 2.36 | 1.85 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 |
| Alanine NEG PAR | ME897187 | 1.97 | 2.04 | 1.97 | 1.94 | 2.13 | 2.48 | 2.05 | 0.14 | 0.10 | 0.08 | 0.13 | 0.08 | 0.12 | 0.11 | 0.14 | 0.01 | 0.04 | 0.00 |
| Octanoyl-CoA 79 | ME897260 | 2.02 | 2.40 | 1.88 | 1.76 | 1.94 | 2.25 | 1.90 | 0.06 | 0.03 | 0.06 | 0.06 | 0.05 | 0.10 | 0.02 | 0.05 | 0.04 | 0.03 | 0.10 |
| O-Acetyl-L-carnitine 145 | ME897303 | 1.87 | 1.92 | 2.52 | 1.81 | 1.46 | 2.44 | 2.15 | 0.04 | 0.03 | 0.05 | 0.04 | 0.03 | 0.03 | 0.05 | 0.04 | 0.00 | 0.00 | 0.00 |
| O-Acetyl-L-carnitine 85 | ME897302 | 1.93 | 1.96 | 2.56 | 1.91 | 2.02 | 2.52 | 2.01 | 0.08 | 0.06 | 0.09 | 0.08 | 0.06 | 0.06 | 0.09 | 0.08 | 0.00 | 0.00 | 0.00 |
| Taurine 80 | ME897196 | 1.91 | 1.98 | 2.39 | 1.94 | 1.84 | 2.64 | 1.95 | 0.04 | 0.04 | 0.10 | 0.04 | 0.19 | 0.27 | 0.05 | 0.05 | 0.01 | 0.00 | 0.00 |
| Ascorbic acid 157 | ME897214 | 1.92 | 2.15 | 1.94 | 2.05 | 1.65 | 2.57 | 2.02 | 0.13 | 0.09 | 0.04 | 0.09 | 0.05 | 0.05 | 0.05 | 0.14 | 0.06 | 0.31 | 0.29 |
| FAD 408 | ME897248 | 2.15 | 2.17 | 2.20 | 2.01 | 1.37 | 2.69 | 2.20 | 0.01 | 0.00 | 0.00 | 0.01 | 0.00 | 0.01 | 0.00 | 0.01 | 0.00 | 0.00 | 0.00 |
| FAD 79 | ME897247 | 2.13 | 2.24 | 2.25 | 2.11 | 1.41 | 2.69 | 2.24 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| NAD+ 540 | ME897239 | 2.06 | 2.19 | 2.36 | 2.09 | 1.49 | 2.70 | 2.25 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| NAD+ 428 | ME897329 | 2.03 | 2.19 | 2.31 | 2.03 | 1.54 | 2.71 | 2.08 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| NAD+ 524 | ME897328 | 2.09 | 2.23 | 2.33 | 2.12 | 1.54 | 2.70 | 2.13 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Acetyl-CoA 461 | ME897251 | 2.03 | 2.18 | 1.69 | 2.07 | 1.40 | 2.49 | 2.03 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Acetyl-CoA 303 | ME897338 | 2.15 | 2.33 | 1.94 | 2.21 | 1.69 | 2.70 | 2.06 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Acetyl-CoA 79 | ME897249 | 2.16 | 2.36 | 1.83 | 2.29 | 1.50 | 2.69 | 2.17 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| HMG-CoA 408 | ME897261 | 2.47 | 2.35 | 1.48 | 2.36 | 0.83 | 2.60 | 2.12 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| GSSG 179 | ME897238 | 2.61 | 2.18 | 1.29 | 2.21 | 0.80 | 2.90 | 2.23 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.01 | 0.01 | 0.00 |
| GSSG 306 | ME897237 | 2.75 | 2.27 | 1.34 | 2.26 | 0.84 | 3.04 | 2.29 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Methylcrotonyl-CoA 408 | ME897256 | 1.92 | 2.35 | 1.34 | 2.22 | 0.47 | 2.73 | 2.08 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Methylcrotonyl-CoA 79 | ME897255 | 2.23 | 2.60 | 1.49 | 2.44 | 0.52 | 3.05 | 2.41 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.01 | 0.01 | 0.01 | 0.01 | 0.00 | 0.00 |
| Myristoyl-CoA 408 | ME897266 | 2.63 | 1.93 | 2.28 | 2.33 | 1.21 | 2.52 | 1.96 | 0.01 | 0.01 | 0.02 | 0.02 | 0.02 | 0.02 | 0.02 | 0.02 | 0.02 | 0.02 | 0.02 |
| Palmitoyl-CoA (16:0) 79 | ME897268 | 2.66 | 2.10 | 2.34 | 2.14 | 0.97 | 2.36 | 2.32 | 0.00 | 0.00 | 0.00 | 0.01 | 0.01 | 0.00 | 0.01 | 0.00 | 0.00 | 0.00 | 0.01 |
| Palmitoleyl-CoA (16:1) 79 | ME897267 | 2.59 | 2.36 | 1.58 | 2.83 | 0.74 | 2.22 | 2.26 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.00 | 0.01 | 0.01 | 0.01 | 0.01 |
| Adenosylcobalamin 147 | ME897336 | 2.53 | 2.34 | 1.87 | 2.53 | 0.59 | 2.80 | 1.77 | 0.10 | 0.02 | 0.05 | 0.08 | 0.05 | 0.07 | 0.04 | 0.05 | 0.06 | 0.06 | 0.04 |
| Oleoyl-CoA (18:1) 79 | ME897269 | 2.61 | 2.42 | 2.11 | 2.52 | 0.83 | 2.33 | 1.96 | 0.01 | 0.00 | 0.00 | 0.00 | 0.01 | 0.00 | 0.00 | 0.01 | 0.00 | 0.01 | 0.00 |
| Palmitoleic PAR | ME897227 | 1.42 | 1.54 | 1.69 | 1.57 | 1.75 | 1.90 | 1.45 | 0.28 | 0.28 | 0.25 | 0.30 | 0.25 | 2.64 | 0.31 | 0.29 | 0.32 | 0.03 | 0.14 |
| Cysteine PARENT | ME897195 | 1.92 | 2.06 | 1.66 | 2.27 | 0.73 | 2.08 | 1.45 | 0.17 | 0.56 | 0.32 | 0.31 | 0.20 | 0.28 | 0.40 | 0.08 | 0.39 | 1.36 | 0.01 |
| Pantothenic 202 | ME897306 | 1.73 | 1.76 | 1.75 | 1.70 | 0.90 | 1.96 | 2.01 | 0.37 | 0.31 | 0.40 | 0.38 | 0.41 | 0.43 | 0.39 | 0.37 | 0.19 | 1.44 | 0.04 |
| Butyric PAR | ME897188 | 2.36 | 2.20 | 1.22 | 1.92 | 0.23 | 1.95 | 2.50 | 0.54 | 0.45 | 0.06 | 0.51 | 0.06 | 0.03 | 0.42 | 0.62 | 0.02 | 0.86 | 0.01 |
| Pyruvic 32 | ME897186 | 2.39 | 2.07 | 0.92 | 1.57 | 0.12 | 1.27 | 2.43 | 0.95 | 0.69 | 0.30 | 0.80 | 0.06 | 0.08 | 0.65 | 1.00 | 0.00 | 1.51 | 0.00 |
| Citrulline 131 | ME897213 | 1.27 | 1.30 | 1.35 | 1.25 | 2.96 | 1.19 | 1.37 | 0.81 | 0.66 | 0.76 | 0.83 | 0.67 | 0.82 | 0.81 | 0.88 | 0.31 | 0.05 | 0.08 |
| Ornithine 70 | ME897287 | 1.57 | 1.60 | 1.16 | 1.32 | 1.96 | 1.43 | 1.76 | 1.02 | 0.76 | 0.69 | 0.97 | 0.44 | 0.37 | 1.01 | 1.08 | 0.05 | 0.00 | 0.00 |
| Palmitic PAR | ME897228 | 1.23 | 1.47 | 1.35 | 1.58 | 1.34 | 1.35 | 1.14 | 0.64 | 1.86 | 0.61 | 0.45 | 0.76 | 1.17 | 0.62 | 0.98 | 0.62 | 0.05 | 0.39 |
| Stearic PAR | ME897229 | 1.22 | 1.35 | 1.54 | 1.38 | 1.43 | 1.40 | 1.12 | 0.61 | 0.92 | 0.64 | 0.57 | 0.79 | 1.32 | 0.63 | 0.77 | 0.88 | 0.27 | 0.65 |
| Puro Heavy 121 | ME897325 | 1.29 | 1.57 | 1.10 | 1.44 | 1.27 | 1.24 | 1.41 | 0.57 | 0.58 | 1.20 | 0.62 | 0.44 | 0.98 | 0.93 | 0.59 | 0.33 | 0.45 | 0.66 |
| Biotin 227 | ME897309 | 1.64 | 1.57 | 1.26 | 1.38 | 1.25 | 1.20 | 1.81 | 0.74 | 0.59 | 0.74 | 0.76 | 0.70 | 0.77 | 0.76 | 0.73 | 0.88 | 0.02 | 0.00 |
| Glutamic acid 128 | ME897206 | 1.68 | 1.79 | 1.01 | 1.78 | 0.85 | 1.85 | 1.69 | 0.65 | 0.57 | 0.65 | 0.68 | 0.66 | 0.70 | 0.69 | 0.63 | 0.53 | 0.18 | 0.00 |
| Glutamic acid 102 | ME897205 | 1.51 | 1.54 | 1.08 | 1.56 | 0.92 | 1.65 | 1.52 | 0.79 | 0.69 | 0.81 | 0.81 | 0.80 | 0.86 | 0.83 | 0.80 | 0.63 | 0.26 | 0.00 |
| Aspartic 115 | ME897200 | 1.61 | 1.70 | 1.00 | 1.81 | 0.73 | 1.62 | 1.66 | 0.69 | 0.56 | 0.71 | 0.69 | 0.72 | 0.77 | 0.71 | 0.68 | 0.76 | 0.28 | 0.00 |
| Aspartic 88 | ME897199 | 1.56 | 1.62 | 0.99 | 1.68 | 0.69 | 1.52 | 1.60 | 0.75 | 0.63 | 0.80 | 0.75 | 0.81 | 0.83 | 0.80 | 0.76 | 0.82 | 0.32 | 0.00 |
| Acetic PAR | ME897184 | 1.20 | 1.39 | 1.65 | 1.17 | 1.30 | 2.09 | 1.35 | 0.40 | 0.44 | 0.52 | 0.39 | 0.81 | 1.24 | 0.26 | 0.34 | 0.27 | 1.02 | 0.57 |
| Glycine PARENT POS | ME897271 | 1.51 | 1.54 | 2.77 | 1.52 | 1.95 | 2.29 | 1.54 | 0.29 | 0.25 | 0.38 | 0.28 | 0.40 | 0.41 | 0.28 | 0.30 | 0.30 | 0.49 | 0.00 |
| TVB-3166 116 | ME897313 | 1.65 | 1.70 | 1.73 | 1.46 | 1.79 | 2.07 | 2.21 | 0.31 | 0.13 | 0.45 | 0.58 | 0.36 | 0.35 | 0.20 | 0.42 | 0.16 | 0.04 | 0.40 |
| Methylcobalamin 147 | ME897332 | 1.49 | 1.82 | 2.07 | 1.80 | 1.73 | 1.71 | 1.96 | 0.27 | 0.38 | 0.44 | 0.31 | 0.30 | 0.27 | 0.34 | 0.36 | 0.20 | 0.54 | 0.17 |
| Alanine PARENT POS | ME897272 | 1.75 | 1.76 | 1.83 | 1.70 | 1.81 | 2.09 | 1.77 | 0.56 | 0.48 | 0.33 | 0.51 | 0.28 | 0.38 | 0.47 | 0.58 | 0.01 | 0.13 | 0.01 |
| myo-Inositol 161 | ME897218 | 1.72 | 1.93 | 1.73 | 1.79 | 1.80 | 2.27 | 1.82 | 0.30 | 0.28 | 0.30 | 0.30 | 0.29 | 0.31 | 0.31 | 0.31 | 0.31 | 0.30 | 0.00 |
| Myristic PAR | ME897221 | 1.57 | 1.78 | 1.72 | 1.72 | 1.37 | 1.82 | 1.68 | 0.46 | 0.46 | 0.31 | 0.46 | 0.25 | 0.91 | 0.44 | 0.50 | 0.34 | 0.48 | 0.27 |
| Cysteine 76 | ME897281 | 1.72 | 1.57 | 1.56 | 1.73 | 1.58 | 1.95 | 1.16 | 0.48 | 0.27 | 0.62 | 0.40 | 0.56 | 0.84 | 0.61 | 0.52 | 0.48 | 0.63 | 0.03 |
| Proline 70 | ME897275 | 1.63 | 1.59 | 1.43 | 1.44 | 1.20 | 1.79 | 1.65 | 0.61 | 0.48 | 0.59 | 0.58 | 0.61 | 0.72 | 0.58 | 0.63 | 0.71 | 0.63 | 0.00 |
| Cerulenin 89 | ME897308 | 1.37 | 1.18 | 1.85 | 1.34 | 2.33 | 2.42 | 1.42 | 0.55 | 0.58 | 0.54 | 0.67 | 0.56 | 0.36 | 0.44 | 0.56 | 0.55 | 0.09 | 0.17 |
| Asparagine 113 | ME897198 | 1.53 | 1.64 | 1.68 | 1.59 | 1.95 | 2.08 | 1.65 | 0.42 | 0.35 | 0.50 | 0.42 | 0.49 | 0.53 | 0.46 | 0.43 | 0.61 | 0.10 | 0.00 |
| Asparagine 87 | ME897286 | 1.45 | 1.51 | 1.55 | 1.49 | 1.79 | 1.88 | 1.51 | 0.59 | 0.49 | 0.64 | 0.59 | 0.63 | 0.69 | 0.59 | 0.61 | 0.70 | 0.09 | 0.00 |
| TVB-3166 342 | ME897314 | 1.01 | 0.90 | 2.61 | 1.24 | 0.73 | 1.14 | 0.78 | 0.46 | NA | NA | NA | 0.41 | 0.69 | 0.84 | NA | NA | NA | 0.36 |
| HMG-CoA 426 | ME897262 | 1.52 | 2.09 | 0.91 | 1.46 | 0.49 | 1.70 | 1.38 | 0.00 | NA | 0.00 | 0.00 | NA | NA | NA | 0.00 | 0.00 | NA | 0.00 |
| Myristoyl-CoA 428 | ME897342 | 1.82 | 1.63 | 2.02 | 1.83 | 0.92 | 1.75 | 1.44 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | NA | 0.00 |
| Malonyl-CoA 426 | ME897258 | 1.09 | 1.19 | 1.45 | 1.04 | 1.06 | 1.18 | 0.99 | NA | 0.00 | NA | 0.00 | NA | NA | NA | NA | 0.00 | NA | NA |
| Malonyl-CoA 428 | ME897341 | 0.86 | 0.97 | 1.59 | 1.15 | 1.21 | 1.28 | 0.99 | NA | 0.00 | 0.00 | NA | NA | NA | NA | NA | 0.00 | NA | NA |
| Acetyl-CoA 428 | ME897339 | 1.57 | 1.33 | 1.12 | 1.25 | 1.00 | 1.59 | 1.21 | NA | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | NA | 0.00 | NA | NA | NA |
| NAD+ 273 | ME897240 | 1.22 | 1.31 | 1.39 | 1.66 | 0.84 | 1.59 | 1.36 | NA | NA | NA | NA | NA | 0.00 | 0.00 | 0.00 | NA | 0.00 | 0.00 |
| Methotrexate 134 | ME897324 | 0.52 | 0.68 | 0.76 | 0.46 | 1.34 | 0.54 | 0.60 | 0.51 | NA | 0.41 | 0.37 | 0.41 | 0.88 | NA | 0.37 | NA | 3.00 | 3.08 |
| Methotrexate 308 | ME897323 | 1.42 | 0.89 | 0.99 | 1.23 | 1.43 | 0.57 | 0.89 | 0.49 | 0.56 | 0.63 | 0.69 | 0.42 | 0.57 | 0.68 | 0.62 | 0.66 | 2.50 | 3.75 |
| Ascorbic acid 79 | ME897215 | 2.59 | 0.74 | NA | 0.84 | 0.53 | NA | 1.22 | 0.97 | 1.01 | 1.01 | 0.53 | 0.42 | 0.96 | 0.55 | 1.24 | 0.77 | 0.71 | 3.46 |
| GSK2194069 344 | ME897316 | 1.48 | 0.85 | 0.70 | 0.87 | 1.19 | 0.69 | 0.72 | 0.86 | 2.17 | 0.69 | 0.52 | 1.25 | NA | 0.85 | 0.85 | NA | 1.08 | 2.15 |
| Riboflavin 243 | ME897233 | 1.13 | 1.22 | 1.17 | 1.04 | 1.69 | 1.07 | 1.13 | 0.77 | 2.22 | 0.79 | 0.69 | 0.90 | 0.99 | 0.75 | 0.76 | 0.73 | 1.18 | 0.14 |
| Glutamine 130 | ME897290 | 0.92 | 0.99 | 1.24 | 0.97 | 2.34 | 1.04 | 0.95 | 0.81 | 0.56 | 0.92 | 0.70 | 1.12 | 1.17 | 0.78 | 0.77 | 1.22 | 1.76 | 0.00 |
| Glutamine 84 | ME897289 | 0.93 | 1.00 | 1.26 | 0.97 | 1.91 | 1.07 | 0.98 | 0.80 | 0.68 | 1.02 | 0.82 | 1.13 | 1.20 | 0.79 | 0.82 | 1.29 | 1.58 | 0.00 |
| Serine 60 | ME897274 | 1.16 | 1.26 | 1.66 | 1.28 | 2.40 | 1.66 | 1.15 | 0.47 | 0.41 | 0.74 | 0.49 | 0.87 | 0.98 | 0.49 | 0.49 | 0.96 | 0.81 | 0.01 |
| Isoleucine 69 | ME897284 | 0.95 | 1.00 | 1.37 | 0.97 | 2.66 | 1.07 | 0.95 | 0.64 | 0.54 | 1.02 | 0.70 | 1.09 | 1.15 | 0.82 | 0.62 | 1.18 | 1.22 | 0.00 |
| Leucine 86 | ME897285 | 1.16 | 0.91 | 1.32 | 0.92 | 2.82 | 1.02 | 0.83 | 0.55 | 0.45 | 1.05 | 0.62 | 1.14 | 1.28 | 0.77 | 0.52 | 1.21 | 1.28 | 0.00 |
| Methionine 104 | ME897292 | 1.15 | 1.17 | 1.52 | 1.12 | 2.19 | 1.32 | 1.16 | 0.63 | 0.53 | 0.90 | 0.68 | 0.92 | 0.99 | 0.74 | 0.64 | 0.95 | 1.04 | 0.00 |
| Methionine 61 | ME897293 | 1.11 | 1.15 | 1.63 | 1.07 | 2.77 | 1.30 | 1.13 | 0.57 | 0.46 | 0.83 | 0.61 | 0.87 | 0.94 | 0.67 | 0.57 | 0.89 | 1.00 | 0.00 |
| Tyrosine 123 | ME897301 | 1.06 | 1.12 | 1.52 | 1.05 | 2.84 | 1.21 | 1.08 | 0.56 | 0.50 | 0.85 | 0.62 | 0.88 | 0.97 | 0.68 | 0.58 | 0.87 | 1.39 | 0.00 |
| Tyrosine 136 | ME897300 | 1.06 | 1.13 | 1.56 | 1.06 | 2.64 | 1.28 | 1.12 | 0.58 | 0.49 | 0.84 | 0.64 | 0.88 | 0.96 | 0.70 | 0.58 | 0.88 | 1.36 | 0.00 |
| Citrulline 113 | ME897299 | 0.90 | 0.97 | 1.01 | 0.84 | 2.50 | 0.77 | 1.11 | 1.25 | 0.98 | 1.21 | 1.19 | 1.20 | 1.43 | 0.99 | 1.34 | 0.44 | 0.10 | 0.15 |
| Citrulline 70 | ME897298 | 0.94 | 0.93 | 1.02 | 0.91 | 2.52 | 0.74 | 1.08 | 1.21 | 0.90 | 1.26 | 1.19 | 1.18 | 1.43 | 1.06 | 1.34 | 0.45 | 0.08 | 0.08 |
| Arginine 131 | ME897211 | 0.99 | 0.99 | 1.08 | 0.84 | 2.60 | 0.82 | 0.94 | 0.99 | 0.78 | 1.08 | 1.00 | 1.05 | 1.12 | 1.01 | 0.99 | 1.19 | 0.78 | 0.00 |
| Arginine 156 | ME897212 | 0.96 | 0.95 | 1.06 | 0.81 | 3.10 | 0.78 | 0.91 | 0.95 | 0.75 | 1.04 | 0.96 | 1.02 | 1.10 | 0.98 | 0.95 | 1.17 | 0.74 | 0.00 |
| Choline 60 | ME897273 | 0.62 | 0.58 | 2.31 | 0.72 | 4.54 | 1.13 | 0.52 | 0.09 | 0.07 | 0.82 | 0.08 | 1.48 | 1.74 | 0.22 | 0.09 | 0.83 | 2.19 | 0.00 |
| Lysine 84 | ME897291 | 0.51 | 0.54 | 1.13 | 0.47 | 4.11 | 0.58 | 0.51 | 0.57 | 0.40 | 1.21 | 0.62 | 1.34 | 1.46 | 0.83 | 0.57 | 1.19 | 2.99 | 0.00 |
| Valine 55 | ME897277 | 0.56 | 0.59 | 1.61 | 0.59 | 3.93 | 0.82 | 0.55 | 0.48 | 0.40 | 1.10 | 0.53 | 1.24 | 1.34 | 0.74 | 0.46 | 1.18 | 2.62 | 0.00 |
| Valine 72 | ME897276 | 0.63 | 0.67 | 1.59 | 0.67 | 3.32 | 0.90 | 0.62 | 0.52 | 0.46 | 1.16 | 0.61 | 1.26 | 1.34 | 0.81 | 0.51 | 1.21 | 2.32 | 0.00 |
| VY-7-137 508 | ME897326 | 0.99 | 1.16 | 3.14 | 0.95 | 4.41 | 1.97 | 0.92 | 0.13 | 0.19 | 0.42 | 0.17 | 0.63 | 0.42 | 0.18 | 0.16 | 0.84 | 0.09 | 0.07 |
| Tryptophan 146 | ME897304 | 1.01 | 1.03 | 1.97 | 0.96 | 3.66 | 1.34 | 1.03 | 0.43 | 0.35 | 0.75 | 0.47 | 0.80 | 0.83 | 0.54 | 0.43 | 0.81 | 1.19 | 0.00 |
| Tryptophan 118 | ME897305 | 0.95 | 0.96 | 1.98 | 0.89 | 4.47 | 1.26 | 0.98 | 0.39 | 0.32 | 0.70 | 0.42 | 0.75 | 0.78 | 0.50 | 0.40 | 0.74 | 1.13 | 0.00 |
| Phenylalanine 147 | ME897207 | 0.92 | 0.96 | 1.84 | 0.91 | 4.62 | 1.22 | 0.94 | 0.38 | 0.30 | 0.69 | 0.40 | 0.77 | 0.83 | 0.53 | 0.36 | 0.73 | 1.24 | 0.00 |
| Phenylalanine 72 | ME897208 | 0.87 | 0.90 | 1.75 | 0.84 | 4.63 | 1.15 | 0.89 | 0.36 | 0.29 | 0.66 | 0.38 | 0.73 | 0.79 | 0.50 | 0.35 | 0.69 | 1.25 | 0.00 |
| Pemetrexed 321 | ME897235 | NA | 1.50 | 2.27 | 0.80 | 0.99 | NA | NA | 0.65 | 1.27 | 1.96 | 0.61 | 0.74 | 0.82 | 0.65 | 1.28 | 0.66 | 0.67 | 1.21 |
| Cystine 120 | ME897224 | 0.46 | 0.46 | 0.14 | 0.47 | 0.50 | 0.03 | 0.50 | 1.73 | 1.32 | 1.94 | 1.75 | 2.03 | 2.10 | 1.77 | 1.79 | 2.34 | 0.36 | 0.00 |
| Cystine 74 | ME897225 | 0.48 | 0.46 | 0.15 | 0.47 | 0.50 | 0.03 | 0.50 | 1.75 | 1.30 | 1.90 | 1.72 | 2.05 | 2.11 | 1.74 | 1.83 | 2.36 | 0.36 | 0.00 |
| Penicillin G 289 | ME897230 | 0.87 | 0.86 | 0.46 | 0.71 | 0.55 | 0.41 | 0.74 | 1.54 | 1.26 | 1.47 | 1.52 | 1.49 | 1.65 | 1.51 | 1.55 | 2.31 | 0.00 | 0.00 |
| Penicillin G 289 POS | ME897311 | 0.89 | 0.86 | 0.65 | 0.76 | 0.82 | 0.54 | 0.77 | 1.41 | 1.35 | 1.50 | 1.51 | 1.49 | 1.57 | 1.48 | 1.52 | 1.74 | 0.00 | 0.00 |
| Formic PARENT | ME897183 | 1.22 | 1.01 | 0.94 | 0.97 | 1.17 | 0.60 | 1.57 | 1.08 | 0.81 | 0.94 | 0.70 | 0.64 | 0.41 | 1.48 | 0.84 | 0.45 | 2.99 | 0.84 |
| Phenol Red 195 | ME897232 | 0.64 | 0.65 | 0.29 | 0.53 | 0.41 | 0.23 | 0.59 | 1.43 | 1.17 | 1.46 | 1.55 | 1.35 | 1.33 | 1.40 | 1.50 | 1.40 | 2.72 | NA |
| Phenol Red 93 | ME897231 | 0.69 | 0.67 | 0.30 | 0.59 | 0.43 | 0.24 | 0.57 | 1.61 | 1.30 | 1.49 | 1.58 | 1.44 | 1.43 | 1.55 | 1.67 | 1.52 | 2.68 | 0.00 |
| Folic 295 | ME897321 | 0.77 | 0.74 | 0.52 | 0.68 | 1.20 | 0.37 | 0.65 | 1.28 | 1.14 | 1.39 | 1.42 | 1.18 | 1.39 | 1.35 | 1.46 | 1.32 | 2.94 | 0.00 |
| Folic 311 | ME897236 | 0.73 | 0.71 | 0.39 | 0.61 | 0.82 | 0.28 | 0.61 | 1.44 | 1.30 | 1.40 | 1.46 | 1.37 | 1.37 | 1.42 | 1.57 | 1.39 | 3.23 | 0.01 |
| Glucose 59 | ME897216 | 0.53 | 0.58 | 0.43 | 0.53 | 1.03 | 0.25 | 0.47 | 1.21 | 1.09 | 1.58 | 1.39 | 1.72 | 1.79 | 1.46 | 1.20 | 1.93 | 2.58 | 0.00 |
| Glucose 71 | ME897217 | 0.48 | 0.53 | 0.39 | 0.49 | 0.95 | 0.23 | 0.43 | 1.15 | 1.02 | 1.52 | 1.33 | 1.68 | 1.77 | 1.39 | 1.13 | 1.92 | 2.74 | 0.00 |
| Histidine 110 POS | ME897294 | 0.73 | 0.71 | 0.70 | 0.69 | 1.37 | 0.51 | 0.71 | 1.20 | 1.09 | 1.44 | 1.16 | 1.49 | 1.46 | 1.35 | 1.17 | 1.51 | 1.95 | 0.00 |
| Histidine 83 | ME897295 | 0.70 | 0.68 | 0.68 | 0.65 | 1.38 | 0.48 | 0.67 | 1.16 | 1.00 | 1.47 | 1.21 | 1.54 | 1.51 | 1.30 | 1.17 | 1.56 | 2.16 | 0.00 |
| Threonine 102 | ME897279 | 0.71 | 0.74 | 0.95 | 0.76 | 1.78 | 0.82 | 0.72 | 0.81 | 0.68 | 1.27 | 0.89 | 1.38 | 1.38 | 0.95 | 0.80 | 1.26 | 3.25 | 0.00 |
| Threonine 74 POS | ME897278 | 0.72 | 0.77 | 0.95 | 0.75 | 1.70 | 0.83 | 0.74 | 0.86 | 0.71 | 1.29 | 0.90 | 1.41 | 1.41 | 1.01 | 0.83 | 1.26 | 2.93 | 0.00 |
| Niaciamide 80 | ME897282 | 1.05 | 0.97 | 0.80 | 0.81 | 0.94 | 0.74 | 0.97 | 1.09 | 0.88 | 1.17 | 1.02 | 1.27 | 1.47 | 1.08 | 1.19 | 1.18 | 2.22 | 0.01 |
| Niaciamide 106 | ME897283 | 0.90 | 0.90 | 0.68 | 0.72 | 0.82 | 0.63 | 0.88 | 1.06 | 0.87 | 1.26 | 0.98 | 1.39 | 1.55 | 1.14 | 1.17 | 1.15 | 3.14 | 0.01 |
| Pyridoxine 134 | ME897297 | 0.95 | 0.95 | 0.71 | 0.85 | 0.72 | 0.71 | 0.86 | 1.12 | 0.90 | 1.10 | 1.15 | 1.01 | 1.15 | 1.10 | 1.13 | 1.51 | 2.96 | 0.00 |
| Pyridoxine 152 | ME897296 | 0.99 | 0.97 | 0.74 | 0.87 | 0.75 | 0.73 | 0.88 | 1.18 | 0.92 | 1.13 | 1.17 | 1.03 | 1.17 | 1.10 | 1.16 | 1.52 | 2.90 | 0.00 |
| Doxycycline 321 | ME897322 | 0.96 | 0.71 | 0.90 | 0.59 | 0.71 | 1.02 | 0.90 | 0.53 | 0.72 | 0.82 | 0.53 | 3.25 | 1.27 | 1.42 | 1.77 | 0.52 | 0.70 | 0.86 |
| Lactic 71 | ME897190 | 1.94 | 1.64 | 1.05 | 1.14 | 0.46 | 1.07 | 1.89 | 1.47 | 1.03 | 0.66 | 1.03 | 0.29 | 0.23 | 1.03 | 1.55 | 0.00 | NA | 0.01 |
| Lactic 87 | ME897189 | 2.06 | 1.74 | 1.08 | 1.22 | 0.49 | 1.13 | 2.01 | 1.55 | 1.11 | 0.69 | 1.08 | 0.30 | 0.24 | 1.08 | 1.64 | 0.01 | 0.00 | 0.02 |
| Urea 44 | ME897270 | 1.32 | 1.38 | 0.54 | 1.28 | 0.31 | 0.93 | 1.35 | 1.67 | 1.40 | 1.11 | 1.64 | 0.84 | 0.74 | 1.60 | 1.74 | 0.17 | 0.01 | 0.34 |
| Uric 124 | ME897209 | 0.92 | 1.01 | 0.76 | 0.99 | 0.70 | 0.77 | 0.97 | 1.57 | 1.31 | 1.48 | 1.44 | 1.53 | 1.49 | 1.51 | 1.62 | 0.61 | 0.00 | 0.01 |
| Uric 96 | ME897210 | 0.89 | 0.95 | 0.66 | 0.92 | 0.66 | 0.67 | 0.99 | 1.46 | 1.25 | 1.45 | 1.40 | 1.40 | 1.41 | 1.45 | 1.55 | 0.52 | 0.00 | 0.00 |
| aCD 161 | ME897264 | 1.12 | 1.49 | 0.83 | 1.64 | 0.54 | 1.18 | 0.73 | NA | 0.72 | 0.77 | 1.37 | 0.67 | 0.94 | 0.48 | 0.70 | 2.14 | 0.92 | 0.52 |
| Cysteine PARENT POS | ME897280 | 1.67 | 1.50 | 1.37 | 1.61 | 0.32 | 1.67 | 1.17 | 0.66 | 0.39 | 0.80 | 0.62 | 0.76 | 1.07 | 0.69 | 0.64 | 0.76 | 1.55 | 0.06 |
| TVB-2640 412 | ME897319 | 1.09 | 1.53 | 1.56 | 0.97 | 0.78 | 1.36 | 0.71 | 0.89 | 0.67 | 1.41 | 0.63 | 0.91 | 0.54 | 1.01 | 0.81 | 0.87 | 1.24 | 0.42 |
| Fasnall 218 | ME897312 | 1.24 | 0.85 | 1.40 | 0.84 | 1.07 | 0.51 | 0.89 | 0.93 | 0.68 | 0.83 | 0.69 | 1.39 | 0.72 | 1.75 | 1.27 | 1.61 | 0.55 | 0.67 |
| Pemetrexed 297 | ME897234 | 0.83 | 1.36 | 0.62 | 0.76 | 0.50 | 0.48 | 0.84 | 1.39 | 1.07 | 0.89 | 0.82 | 1.48 | 1.12 | 0.48 | 1.25 | 1.26 | 0.97 | 1.85 |
Factors:
| F1 | Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 mM dimethylmalonate |
| F2 | Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.5 mM dimethylmalonate |
| F3 | Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 mM dimethylmalonate |
| F4 | Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 mM dimethylmalonate |
| F5 | Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 mM dimethylmalonate |
| F6 | Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 mM dimethylmalonate |
| F7 | Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control |
| F8 | Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 mM dimethylmalonate |
| F9 | Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.5 mM dimethylmalonate |
| F10 | Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 mM dimethylmalonate |
| F11 | Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 mM dimethylmalonate |
| F12 | Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 mM dimethylmalonate |
| F13 | Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:40 mM dimethylmalonate |
| F14 | Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 mM dimethylmalonate |
| F15 | Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control |
| F16 | Sample source:NA | Sample Type:Medium | Drug Treatment:Control |
| F17 | Sample source:NA | Sample Type:QC | Drug Treatment:NA |
| F18 | Sample source:NA | Sample Type:Standard | Drug Treatment:NA |
