Table 2 |
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Comparison of the regression methods for nested cross-validation (ΔG°). Shown are the maximal q2 in the inner loop (q2(max)-inner loop), the maximal q2 in the outer loop (q2(max)-outer loop) and the q2 of the outer loop predicted by the model with the maximal q2 in the inner loop (q2 (inner loop-max)-outer loop). |
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| Regression method |
q2(max)-inner loop |
q2(max)-outerloop |
q2(inner loop-max)-outer loop |
|
|
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| PCR |
0.71 ± 0.03 |
0.7 ± 0.03 |
0.69 ± 0.03 |
| PLSR |
0.71 ± 0.03 |
0.7 ± 0.01 |
0.69 ± 0.03 |
| SVMR/FFS |
0.87 ± 0.03 |
0.74 ± 0.01 |
0.71 ± 0.03 |
Steffen and Apostolakis Chemistry Central Journal 2007 1:29 doi:10.1186/1752-153X-1-29 |
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