TABLE 2.
Top 30 most differential metabolite features as determined by random forest classifier
| Featurea | m/z | RT (min) | P value (Kruskal-Wallis) | Annotation | Details | Predicted ClassyFire/CANOPUS chemical class with posterior probability (%) | Mass difference to reference | Adduct | Analog? | Cosine score |
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | 145.13 | 0.321 | 1.05E-09 | No | ||||||
| 2 | 145.13 | 0.322 | 1.62E-09 | Part of same subnetwork as feature 1 | No | |||||
| 3 | 159.15 | 0.359 | 3.65E-09 | No | ||||||
| 4 | 235.17 | 0.251 | 2.28E-07 | Primary alcohol (71.332) | No | |||||
| 5 | 245.19 | 3.274 | 8.73E-09 | Spectral match to leu-leu | In subnetwork with other leu-leu spectral matches | Amino acid derivative (87.591) | 0 | M + H | No | 0.89 |
| 6 | 276.11 | 0.411 | 8.68E-09 | Part of subnetwork with matches to N-acetylmuramic acid | Organic phosphoric acid and derivatives (59.786) | No | ||||
| 7 | 276.11 | 0.423 | 1.43E-06 | Part of the same subnetwork as feature 6; also part of a cluster with matches to glycan lacto-N-biose and N-acetylmuramic acid | Organic phosphoric acid and derivatives (59.786) | No | ||||
| 8 | 286.18 | 1.41 | 4.75E-05 | Secondary carboxylic acid amide (54.113) | No | |||||
| 9 | 286.18 | 1.677 | 7.10E-06 | Part of same sub-network as feature 8 | Secondary carboxylic acid amide (54.113) | No | ||||
| 10 | 305.19 | 3.744 | 2.66E-06 | Carbamate esters (70.111) | No | |||||
| 11 | 332.07 | 0.36 | 6.36E-08 | Aryl chloride (83.961) | No | |||||
| 12 | 363.21 | 1.018 | 1.76E-08 | Monosaccharide (59.675) | No | |||||
| 13 | 363.21 | 0.874 | 1.78E-06 | Part of same subnetwork as feature 12 | Monosaccharide (59.675) | No | ||||
| 14 | 365.19 | 0.514 | 7.39E-09 | Monosaccharide (56.026) | No | |||||
| 15 | 379.3 | 4.804 | 4.91E-12 | Lipid and lipid-like molecule (53.344) | No | |||||
| 16 | 379.3 | 4.823 | 1.17E-10 | Part of same subnetwork as feature 15 | Lipid and lipid-like molecule (53.344) | No | ||||
| 17 | 379.3 | 4.804 | 4.25E-12 | Part of same subnetwork as features 15 and 16 | Lipid and lipid-like molecule (53.344) | No | ||||
| 18 | 379.3 | 4.811 | 1.56E-10 | Part of same subnetwork as features 15, 16, and 17 | Lipid and lipid-like molecule (53.344) | No | ||||
| 19 | 398.34 | 4.761 | 1.28E-07 | Fatty acid ester (60.662) | No | |||||
| 20 | 398.34 | 4.829 | 9.19E-08 | Fatty acid ester (60.662) | No | |||||
| 21 | 398.34 | 4.842 | 1.15E-07 | Fatty acid ester (60.662) | No | |||||
| 22 | 398.34 | 4.807 | 1.65E-07 | Fatty acid ester (60.662) | No | |||||
| 23 | 400.36 | 4.832 | 8.29E-07 | No | ||||||
| 24 | 414.34 | 4.493 | 3.73E-09 | No | ||||||
| 25 | 414.34 | 4.428 | 1.18E-09 | Fatty acid ester (63.169) | No | |||||
| 26 | 414.34 | 4.379 | 1.07E-10 | Fatty acid ester (63.169) | No | |||||
| 27 | 414.34 | 4.428 | 9.24E-11 | Fatty acid ester (63.169) | No | |||||
| 28 | 591.32 | 4.516 | 4.45E-07 | Spectral match to urobilin | Part of subnetwork with matches to bilirubin | Fatty acid ester (77.006) | 0 | M + H | No | 0.79 |
| 29 | 593.33 | 4.979 | 3.03E-09 | 6-alkylaminopurine (51.054) | No | |||||
| 30 | 597.37 | 5.313 | 3.27E-06 | Depsipeptide (68.585) | No |
a
These features represent the 30 most differential metabolite features based on mean variable importance scores.