| Mid-infrared region b | Automatic restriction c | Manual restriction d |
---|
Descriptor
a
|
No preprocessing
|
1
st
derivative
|
VN
|
1
st
derivative + VN
|
VN
|
VN
|
R2 (calibration) | 0.770 | 0.742 | 0.782 | 0.778 | 0.906 | 0.823 |
R2 (cross-validation) | 0.614 | 0.638 | 0.666 | 0.651 | 0.806 | 0.734 |
RMSEC (%) | 0.894 | 0.940 | 0.864 | 0.876 | 0.584 | 0.770 |
RMSECV (%) | 0.937 | 0.978 | 0.940 | 0.952 | 0.743 | 0.860 |
RMSEP (%) | 1.13 | 1.09 | 1.05 | 1.07 | 0.80 | 0.91 |
No. of PLS factors | 6 | 4 | 4 | 5 | 12 | 3 |
- a Descriptor explanations are as follows: R2 = coefficient of determination (a measure of the degree of fit of the regression); RMSEC = root mean square error of the calibration samples; RMSECV = root mean square error of the cross validation samples; RMSEP = root mean square error of the prediction samples; VN = vector normalization.
- b Wavenumber range for the mid-infrared region is 2000 - 700 cm-1.
- c The wavenumber ranges resulting from automatic restriction are 1802 - 1690 cm-1, 1362 - 1250 cm-1, and 1140 - 1028 cm-1.
- d The wavenumbers resulting from manual restriction are 1650 - 1380 cm-1.