Table 1 Comparison of the regression methods for ten-fold cross validation. The maximal q2 values are reported for each thermodynamic parameter.
From: On the ease of predicting the thermodynamic properties of beta-cyclodextrin inclusion complexes
ΔG ° | ΔH ° | TΔS ° | |
|---|---|---|---|
q2(max) | q2(max) | Q2(max) | |
PCR | 0.71 | 0.54 | 0.35 |
PLSR | 0.74 | 0.53 | 0.31 |
SVMR/FFS | 0.89 | 0.75 | 0.63 |