Instruction Manual

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 Calibration Wizard .......................................................................................................... 86
3.5 ....... Pretreatments ................................................................................................................. 89
3.5.1 Pretreatments ................................................................................................................. 89
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