Method PLS1 PLS2 GA-PLS1
CLA TNZ OMP CLA TNZ OMP CLA TNZ OMP
Label content values (g/sample) 0.25 0.50 0.02 0.25 0.50 0.02 0.25 0.50 0.02
Preprocessing SNV-First derivative MSC-First derivative MSC-First derivative SNV-First derivative SNV-First derivative MSC-First derivative MSC-First derivative
No. of latent variables 4 3 6 3 3 3 4
Calibration set
No. of samples 40 40 45 40 40 40 45
RMSECV 7.85 x 10-3 1.55 x 10-2 2.13 x 10-3 8.86 x 10-3 1.54 x 10-2 2.52 x 10-3 7.15 x 10-3 1.41 x 10-3 2.01 x 10-3
Slope 1.03 1.05 1.01 1.03 1.07 1.19 1.02 1.03 0.95
Intercept -5.42 x 10-3 -2.40 x 10-2 -2.23 x 10-4 -7.90 x 10-3 -3.15 x 10-2 -3.70 x 10-3 -6.33 x 10-3 -1.19 x 10-2 8.62 x 10-4
Standard error of the slope 5.18 x 10-2 3.51 x 10-2 5.59 x 10-2 6.35 x 10-2 3.87 x 10-2 5.51 x 10-2 3.10 x 10-2 2.60 x 10-2 4.56 x 10-2
Standard error of the intercept 1.29 x 10-2 1.68 x 10-2 1.09 x 10-3 1.58 x 10-2 1.86 x 10-2 1.07 x 10-3 7.72 x 10-3 1.25 x 10-2 8.87 x 10-4
R2 0.9116 0.9593 0.8957 0.8731 0.9623 0.9045 0.9664 0.9762 0.9197
Validation set
No. of samples 10 10 5 10 10 10 5
RMSEP 8.94 x 10-3 1.68 x 10-2 1.24 x 10-3 7.83 x 10-3 1.35 x 10-2 2.30 x 10-3 8.41 x 10-3 1.61 x 10-2 2.33 x 10-3
Bias 9.14 x 10-5 9.14 x 10-5 -1.10 x 10-4 1.21 x 10-5 1.88 x 10-6 -3.77 x 10-6 9.01 x 10-5 -6.94 x 10-5 -5.23 x 10-5
Table 3: Figure of merits for the determination of the three active principles.