Data | No. of spectra | No. of PLS comp | R2 (XPLS-DA)% | R2 (XTP)% | R2(y)% | % MCCR (DIVA) | SR limit | No. of selected peaks |
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C/S | 88 | 5 | 70.6 | 19.7 | 97.8 | 80 | 0.41 | 10 (26%) |
C/Sa | 88 | 4 | 91.1 | 48.6 | 87.8 | Â | Â | Â |
- No. of spectra: 19 individuals in 3â5 replicates; R2 (XPLS-DA): 70.6% of total variance in X is explained in the PLS-DA model; R2 (XTP): 19.7% of total variance in X is explained in the TP model; R2(y): 97.8% of total variance in the response variable. y. is explained in both models; MCCR: mean correct classification rate; No. of selected peaks with percentage of total peak selection in brackets; C/Sa: modelling results after reduction of subset to only include the selected peaks.