BUCHI NIRCal - Manual (Page 179)

Chemometrics
NIRCal 5.5 Manual, Version A 179
The SEC and SEP provide the magnitude of the standard deviation for the calibration set and the
independent validation set. The two values should be as small as possible, but they are likely to be
comparable with the standard deviation of the conventional laboratory method. With an acceptable
calibration, the two values are also roughly equal (Consistency: around 100).
Statistically the expected error is with a probability of 68 % within an interval of ± SEC and with a
probability of 95 % within an interval of ± 2 SEC.
3.18.33 C-Set Spectra Residuum Limits
Description The min.-max. limit of the C-Set residuum spectra.
Use Judgement of the number of primary PCs and disturbing (not fitted)
wavelength range.
Method PCR / PLS / Cluster (CLU) / SIMCA
Matrices ID 53
Tip Pretreatments have influence: visible on the Y-axis.
Details Depends only on the number of primary PCs.
Related Topic Spectra Residuum , C-Set Spectra Residuum Max , C-Set Spectra Residuum
Min
3.18.34 C-Set Spectra Residuum Max
Description Shows the maximun residuum of the C-Set spectra using different number of
PCs in the selected wavelength range.
Use To find the optimum number of primary PCs.
Method PCR / PLS / Cluster (CLU) / SIMCA
Matrices ID 75
Tip Small residuum indicates a good reconstruction, but avoid overfitting.
Details The residuum with e.g. PCs 3 shows the residuum spectra using 1-3 PCs for
the reconstruction.
Related Topic Spectra Residuum , Primary PCs