Table 2.
Summary of PLS-DA and OPLS-DA evaluation
| Title | Ion model | PLS-DA | OPLS-DA | ||||||
|---|---|---|---|---|---|---|---|---|---|
| A | R2X (cum) | R2Y (cum) | Q2 (cum) | A | R2X (cum) | R2Y (cum) | Q2 (cum) | ||
| 1A vs 1B | Positive | 2 | 0.706 | 1 | 0.998 | 1 + 1+0 | 0.706 | 1 | 0.997 |
| 1A vs 1B | Negative | 2 | 0.732 | 1 | 0.997 | 1 + 1+0 | 0.732 | 1 | 0.996 |
| 2A vs 2B | Positive | 2 | 0.753 | 0.995 | 0.983 | 1 + 1+0 | 0.753 | 0.995 | 0.982 |
| 2A vs 2B | Negative | 2 | 0.671 | 1 | 0.997 | 1 + 1+0 | 0.671 | 1 | 0.995 |
| 3A vs 3B | Positive | 2 | 0.807 | 1 | 0.998 | 1 + 1+0 | 0.807 | 1 | 0.998 |
| 3A vs 3B | Negative | 2 | 0.633 | 1 | 0.994 | 1 + 1+0 | 0.633 | 1 | 0.992 |
| 4A vs 4B | Positive | 2 | 0.642 | 1 | 0.994 | 1 + 1+0 | 0.642 | 1 | 0.993 |
| 4A vs 4B | Negative | 2 | 0.683 | 1 | 0.995 | 1 + 1+0 | 0.683 | 1 | 0.996 |
PLS-DA partial least squares to latent structure-discriminant analysis, OPLS-DA orthogonal partial last square-discriminant analysis