Table 1.
Most discriminant marker compounds characterizing the comparison of MR-FS vs. H-FS. Each compound is reported with its VIP score (from the OPLS-DA supervised modelling), LogFC value, p-value, and ROC AUC value. FDR = false discovery rate.
| Metabolite | VIP Score (OPLS-DA) |
LogFC Value (MR-FS vs. H-FS) |
p-Value (FDR) | ROC AUC |
|---|---|---|---|---|
| PA(16:0/18:1(11Z)) | 1.13 | 1.11 | 1.54 × 10−2 | 0.65 |
| DG(22:0/0:0/18:2n6) | 1.01 | −0.72 | 5.70 × 10−3 | 0.66 |
| 5alpha-Androstan-3alpha,17beta-diol disulfate | 1.32 | 0.66 | 3.10 × 10−3 | 0.67 |
| DG(24:1(15Z)/15:0/0:0) | 1.10 | −0.94 | 5.00 × 10−3 | 0.68 |
| PC(16:0/14:1(9Z)) | 1.43 | −1.22 | 3.12 × 10−3 | 0.71 |
| PC(P-18:0/14:1(9Z)) | 1.47 | 2.31 | 5.04 × 10−4 | 0.72 |
| PC(P-14:0/18:1(9Z)) | 1.41 | 1.85 | 1.61 × 10−3 | 0.73 |
| SM(d18:1/12:0) | 1.51 | −1.45 | 8.19 × 10−6 | 0.76 |
| DG(22:2n6/0:0/22:4n6) | 1.02 | −1.91 | 1.63 × 10−7 | 0.78 |
| 5-(3′,4′-Dihydroxyphenyl)-gamma-valerolactone-4′-O-glucuronide | 1.41 | 1.20 | 1.49 × 10−3 | 0.78 |
| DG(22:0/18:4(6Z,9Z,12Z,15Z)/0:0) | 1.75 | −2.54 | 2.01 × 10−6 | 0.79 |
| SM(d16:0/17:1(10Z)) | 1.70 | −2.53 | 6.44 × 10−8 | 0.79 |
| DG(20:2n6/0:0/20:2n6) | 1.63 | −1.32 | 6.17 × 10−4 | 0.79 |
| PC(P-18:1(9Z)/14:1(9Z)) | 1.60 | 1.65 | 2.53 × 10−9 | 0.79 |
| LysoPC(10:0) | 1.93 | 0.86 | 9.19 × 10−7 | 0.85 |
| 3-Hexenedioic acid | 2.26 | −1.44 | 6.01 × 10−13 | 0.89 |
| LysoPE(0:0/22:1(13Z)) | 2.45 | 2.62 | 1.02 × 10−6 | 0.89 |
| Benzene-1,2,4-triol | 2.43 | −1.49 | 1.32 × 10−16 | 0.91 |
| N-stearoyl glycine | 2.40 | 1.86 | 1.28 × 10−21 | 0.91 |
| LysoPE(22:1(13Z)/0:0) | 2.53 | 2.61 | 5.83 × 10−9 | 0.93 |
Abbreviations: PA (phosphatidic acid); DG (diacylglycerol); PC (phosphatidylcholine); SM (Sphingomyelin); LysoPC (Lysophosphatidylcholine); LysoPE (lysophosphatidylethanolamine).