Table 2.
Differential metabolites depending on the discovery set
| Metabolites | Adduction | Q1 (Da) |
Q3 (Da) |
RT (min) | m/z | HMDB ID | P value | FDR adjusted p value | FC | VIP | Trends | AUC (95% CI) |
| Phenylacetylglutamine | [M+H]+ | 265.10 | 130.00 | 3.06 | 264.111 | HMDB06344 | 5.60E-05 | 0.000898 | 2.01 | 2.85 | ↑ | 0.74 (0.64 to 0.84) |
| p-Cresol | [M-H]– | 107.06 | 92.00 | 4.07 | 108.058 | HMDB01858 | 0.002617 | 0.020616 | 2.07 | 2.29 | ↑ | 0.68 (0.57 to 0.79) |
| o-Cresol | [M-H]– | 107.06 | 92.00 | 4.07 | 108.058 | HMDB02055 | 0.002912 | 0.020112 | 2.00 | 2.22 | ↑ | 0.68 (0.57 to 0.79) |
| Linolelaidic acid (C18:2N6T) | [M-H]– | 279.20 | 279.20 | 11.10 | 280.240 | HMDB06270 | 3.57E-07 | 1.23E-05 | 0.71 | 1.89 | ↓ | 0.80 (0.71 to 0.90) |
| Linoleic acid (C18:2N6C) | [M-H]– | 279.20 | 279.20 | 11.10 | 280.240 | HMDB00673 | 5.91E-07 | 1.77E-05 | 0.72 | 1.85 | ↓ | 0.81 (0.72 to 0.90) |
| Palmitoleic acid (C16:1) | [M-H]– | 253.20 | 253.20 | 10.87 | 254.200 | HMDB03229 | 0.000291 | 0.003535 | 0.64 | 1.74 | ↓ | 0.70 (0.60 to 0.81) |
| gamma-Linolenic acid (C18:3N6) | [M-H]– | 277.20 | 233.00 | 10.54 | 278.220 | HMDB03073 | 3.89E-05 | 0.000647 | 0.71 | 1.70 | ↓ | 0.74 (0.64 to 0.85) |
| alpha-Linolenic acid (C18:3N3) | [M-H]– | 277.20 | 127.00 | 10.54 | 278.220 | HMDB01388 | 7.45E-05 | 0.001114 | 0.72 | 1.64 | ↓ | 0.73 (0.63 to 0.84) |
| cis-7-Hexadecenoic acid | [M-H]– | 253.22 | 253.40 | 10.87 | 254.225 | HMDB02186 | 0.000382 | 0.004289 | 0.68 | 1.62 | ↓ | 0.70 (0.60 to 0.81) |
| Hexadecanoic acid (C16:0) | [M-H]– | 255.20 | 255.20 | 11.65 | 256.240 | HMDB00220 | 1.52E-05 | 0.000296 | 0.79 | 1.43 | ↓ | 0.76 (0.66 to 0.85) |
| Elaidic acid (C18:1N9T) | [M-H]– | 281.30 | 262.90 | 11.85 | 282.250 | HMDB00573 | 0.000322 | 0.003705 | 0.77 | 1.38 | ↓ | 0.71 (0.60 to 0.81) |
| cis-4,7,10,13,16,19-Docosahexaenoic acid (C22:6N3) | [M-H]– | 327.20 | 283.30 | 10.81 | 328.240 | HMDB02183 | 0.004646 | 0.028190 | 0.67 | 1.36 | ↓ | 0.67 (0.56 to 0.78) |
| Nicotinuric acid | [M+H]+ | 181.10 | 135.00 | 0.85 | 180.054 | HMDB03269 | 0.000189 | 0.002571 | 1.23 | 1.24 | ↑ | 0.71 (0.61 to 0.82) |
| Arachidonic acid | [M-H]– | 303.20 | 259.30 | 10.97 | 304.200 | HMDB01043 | 0.005288 | 0.030056 | 0.34 | 2.27 | ↓ | 0.66 (0.55 to 0.77) |
| Ornithine | [M+H]+ | 133.09 | 70.10 | 0.64 | 132.090 | HMDB00214 | 0.006361 | 0.033599 | 1.24 | 1.02 | ↑ | 0.63 (0.51 to 0.74) |
AUC, area under the curve; FC, fold change; FDR, false discovery rate; HMDB, Human Metabolome Database; m/z, actual mass-to-charge ratio; RT, retention time; VIP, variable importance in the project.