BUCHI NIRCal - Manual (Page 159)

Chemometrics
NIRCal 5.5 Manual, Version A 159
Row Name Description
47 Spectra y-Unit Measuring principle
50 Wavelengths Project
Set Measured wavelength range
51 Wavelengths
Calibration Set Selected wavelength range (selected datapoints / all data points)
55 Number of Data
Pretreatments Number of applied data pretreatment
56 Data Pretreatment
Sequence (short) Short name of the applied data pretreatment
57 Data Pretreatment
Sequence (detailed) Full name of the applied data pretreatment
60 Method Selected calculation method / algorithm
61 Max Iterations Calculation steps before default stop (max. 3000)
62 Mean Centering Mean centering after pretreatment is activated: yes / no
63 Number of Primary
PCs Number of selected primary principal components
64 Secondary/Calibration
PCs Numbers of selected secondary principal components
66 Blow Up Parameter Title
67 Residual Blow Up Factor for residual limit calculation (default: 2)
68 Score Blow Up Factor for score limit calculation (default: 1.05)
70 Max C-Set Spectra
Residual Highest value of the C-Set residuals
71 Max Allowed Residual
for Calibration Residual limit of the calibration for the application (max.* 2)
Result of the calculation
Row
Name Description
Q-Value protocol
74 Q-Value V5 Q-Value of the calibration according version 5. The higher
the Q-Value the best the calibration.
75 Validation Method Selected Validation method: Validation Set or Cross
Validation
77 C-Set Residual too big* Number of C-Set spectra with too high residual = rejection of
known (theoretical: 0)
79 Num Properties Number of properties in the calibration (should be always 1
for the application)
80 Rel. Consistency* The C- and V-Set should have similar low standard error of
prediction (BIAS corrected):
Abs(SEC-SEP)/(Abs(SEP)+1). Should be close to 0
81 Weighted BIAS* The absolute V-Set BIAS should be as close to zero as
possible:
Abs(Vset-BIAS)/Abs(Range)