Descriptor a | Mid-infrared region b | Automatic restriction c |
---|
 |
No preprocessing
|
1
st
derivative
|
BLC
|
1
st
derivative + BLC
|
BLC
|
R2 (calibration) | 0.856 | 0.873 | 0.869 | 0.874 | 0.904 |
R2 (cross-validation) | 0.646 | 0.662 | 0.697 | 0.686 | 0.787 |
RMSEC (J g-1) | 67.5 | 66.1 | 66.4 | 65.7 | 62.1 |
RMSECV (J g-1) | 99.8 | 92.0 | 86.2 | 84.1 | 76.7 |
RMSEP (J g-1) | 104 | 103 | 99 | 94 | 87.3 |
No. of PLS factors | 12 | 10 | 11 | 10 | 11 |
- 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; BLC = Baseline correction, Rubberband method.
- b The wavenumbers for the mid-infrared region are 2000 - 700 cm-1.
- c The wavenumber range resulting from automatic restriction is 1770 - 990 cm-1.