BUCHI NIRCal - Manual (Page 132)

NIRCal 5.5 Software Manual
132 NIRCal 5.5 Manual, Version A
Limits
Residual
The maximum residual, allowed for the application is determined by two (2) times the
maximum residual of the calibration set. The default value is 2 and can be edited by
the user.
Scores The calibration spectra "maximum and minimum Scores x Blow Up limit" are used for
possible score outlier detection in the prediction protocol. Possible outliers are
searched with the secondary PCs. The default value is 1.05 and can be edited by the
user.
3.11.2 Blow Up limits qualitative calibration
For a qualitative calibration (Cluster, SIMCA) the dialog box additionally has the possibility to edit the
Radii Blow Up limit and the Radius Formula.
Limits
Radii
For all calibration spectra a radius is calculated and will be used for the application. These
radius can be enlarge or decreased by editing the Radii Blow Up limit. The default value is
1 and can be edited by the user.
Reducing the radii will decrease the robustness, but increase the sensitivity of the
calibration.
NOTE
Formula 1: it is suggested to reduce the Radii Blow Up limit (0<f<1) for chemically different
substances to increase the sensitivity of the calibration.
Do not use higher blow up limit as 1 with Formula 1: it can cause overlapping.
Radius Formula
1
Formula 1: Radius = min(R1,(R1+R2)/2)/2 * Radii Blow Up
2 Formula 2: Radius = min(min(0.499*R1, R3*5*Radii Blow Up), R4*2.5*Radii Blow Up )
3 Formula 3: Radius = min(min( 0.5*R2, R3*5*Radii Blow Up), R4*2.5*Radii Blow Up)
See details in Cluster .
NOTE
Formula 1 or 2 are recommended for Cluster calibration.
Formula 3 is recommended for SIMCA.
Examples for different Formula and Radii Blow Up limits:
Formula 1; Blow Up limit = 1
Formula 1; Blow Up limit = 0.5