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PLS-DA model parameters of different sample comparison groups under the two modes
| Group | Ion mode | Model explanation rate | Model prediction rate |
|---|---|---|---|
| R2Y (cum) | Q 2(cum) | ||
| TD66-Du-vs.-CK-Du | + | 0.99 | 0.57 |
| – | 0.97 | 0.74 | |
| TD66-I-vs.-CK-I | + | 1 | 0.36 |
| – | 1 | 0.38 | |
| TD90-Du-vs.-CK-Du | + | 1 | 0.72 |
| – | 0.99 | 0.76 | |
| TD90-I-vs.-CK-I | + | 1 | 0.37 |
| – | 1 | 0.54 | |
| TD114-Du-vs.-CK-Du | + | 1 | 0.86 |
| – | 0.98 | 0.82 | |
| TD 114—I -vs.-CK- I | + | 0.98 | 0.45 |
| – | 0.99 | 0.59 |
+: positive ion mode; –: negative ion mode
