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NIRCal 5.5 Software Manual
4
NIRCal 5.5 Manual, Version A
3.1.6
Principal Component Regression: PCR ......................................................................... 54
3.1.7
Partial Least Squares Regression: PLS ......................................................................... 54
3.2
.......
Calibration Validation Methods ....................................................................................... 55
3.2.1
Validation Set (VS) ......................................................................................................... 55
3.2.2
Cross Validation (CV) ..................................................................................................... 55
3.3
Selections ....................................................................................................................... 69
3.3.1
Calibration Method Selection ......................................................................................... 69
3.3.2
Validation Method Selection ........................................................................................... 70
3.3.3
Data Sets ........................................................................................................................ 70
3.3.4
Edit Data Sets Dialog ..................................................................................................... 71
3.3.5
Spectra Data Set ............................................................................................................ 72
3.3.6
Wavelength Data Set ..................................................................................................... 78
3.3.7
Properties Data Set ........................................................................................................ 82
3.3.8
PC Data Set .................................................................................................................... 85
3.4
Calibration Wizard .......................................................................................................... 86
3.4.1
3.5
Pretreatments ................................................................................................................. 89
3.5.1
3.5.2
Available Pretreatments ................................................................................................. 91
3.5.3
Normalization .................................................................................................................. 92
3.5.4
Offset ............................................................................................................................ 100
3.5.5
Smoothing .................................................................................................................... 105
3.5.6
Derivatives .................................................................................................................... 107
3.5.7
Transformation ............................................................................................................. 113
3.5.8
Filter .............................................................................................................................. 118
3.6
Primary PCs ................................................................................................................. 120
3.7
Adjusting Primary PCs (Calculation Parameters) ........................................................ 123
3.8
Secondary PCs ............................................................................................................. 124
3.8.1
Secondary PCs for qualitative Calibration .................................................................... 124
3.8.2
Secondary PCs for quantitative Calibration ................................................................. 127
3.9
Secondary PC Selection .............................................................................................. 129
3.9.1
Secondary PC Selection using NIR-Explorer ............................................................... 129
3.9.2
Secondary PC Selection using Edit Data Sets Dialog ................................................. 130
3.10
.....
PCs (Factor Selection Wizard) ..................................................................................... 131
3.11
Blow Up Limits .............................................................................................................. 131
3.11.1
Blow Up limits quantitative calibration .......................................................................... 131
3.11.2
Blow Up limits qualitative calibration ............................................................................ 132
3.12
Outlier Detection ........................................................................................................... 133
3.13
Q-Value ........................................................................................................................ 136
3.14
Change X-Unit Wavelength / Wavenumber ................................................................. 136
3.15
Convert and Import spectra from other instruments to DB .......................................... 136
3.15.1
Procedure of Spectra Import ........................................................................................ 137
3.15.2
Procedure of Spectra Conversion: ............................................................................... 137
3.15.3
Explanation of the Spectra Converter .......................................................................... 139
3.16
Calibration Handling ..................................................................................................... 140
3.16.1
Calibrations without Lifecycle ....................................................................................... 141
3.16.2
Calibrations with Lifecycle ............................................................................................ 141
3.16.3
Project Handling ........................................................................................................... 145
3.17
Protocols ....................................................................................................................... 145
3.17.1
Calibration Protocol Qualitative .................................................................................... 145
3.17.2
Calibration Protocol Quantitative .................................................................................. 152
3.17.3
Calibration Protocol Quantitative CV ............................................................................ 157
3.17.4
Prediction Protocol ....................................................................................................... 162
3.18
Matrices ........................................................................................................................ 168
3.18.1
How to display matrices ............................................................................................... 168
3.18.2
Calibration Residual Limits ........................................................................................... 169
3.18.3
Calibration Residual Limits with Blow Up ..................................................................... 169
3.18.4
Calibration Score Limits ............................................................................................... 170
3.18.5
Cluster per Property ..................................................................................................... 170
3.18.6
Consistency .................................................................................................................. 170
3.18.7
Correlation Spectra....................................................................................................... 171
3.18.8
Correlation Wavelength ................................................................................................ 171
