Table 4. PLS-DA model parameters using selected metabolomes and lipidomes for VIP cutoff values of 0, 0.7, 0.9, 1.0, 1.1, and 1.2.
| VIP cut-off values | Total no. of compounds | Compoundsa | R2Y | Q2Y | R2Y- intercept | Q2Y- intercept | Component No. | |
|---|---|---|---|---|---|---|---|---|
| GC-MS | DI-MS | |||||||
| 0 | 83 | 1-39 | 1-44 | 0.982 | 0.957 | 0.371 | −0.299 | 3 |
| 0.7 | 75 | 1-17, 21-24, 26-31, 33-37, 39 | 1-3, 5-12, 14-44 | 0.984 | 0.959 | 0.355 | −0.444 | 3 |
| 0.9 | 63 | 1, 2, 4, 6, 10-13, 15, 16, 21-23, 26, 27, 29-31, 33, 35-37, 39 | 1-3, 5-8, 10, 11, 14-44 | 0.985 | 0.962 | 0.267 | −0.292 | 3 |
| 1.0 | 48 | 10, 13, 16, 21, 22, 26, 27, 30, 31, 33, 35, 37 | 1, 3, 6-8, 10, 14-38, 40-44 | 0.986 | 0.981 | 0.053 | −0.318 | 2 |
| 1.1 | 27 | 26, 27, 31, 35, 37 | 1, 6-8, 10, 14-17, 19, 22, 26, 27, 29, 30, 32, 33, 36-38, 41, 42 | 0.990 | 0.984 | 0.019 | −0.336 | 2 |
| 1.2 | 4 | – | 8, 26, 30, 33 | 0.852 | 0.776 | 0.097 | −0.331 | 3 |
a
Compounds corresponding to numbers were listed in Supplementary Table S1 and S2.