BUCHI NIRCal - Manual (Page 3)

NIRCal 5.5 Manual, Version A 3
Table of Contents
1 Introduction .................................................................................................................................. 10
1.1 ....... Introduction to NIR.......................................................................................................... 10
1.1.1 Spectroscopy .................................................................................................................. 10
1.1.2 Chemometrics ................................................................................................................ 11
1.1.3 Cluster calibration ........................................................................................................... 12
1.1.4 Quantitative calibration ................................................................................................... 14
1.2 ....... Introduction to NIRCal .................................................................................................... 18
1.2.1 General ........................................................................................................................... 18
1.2.2 Starting NIRCal ............................................................................................................... 19
1.2.3 NIRCal Project ................................................................................................................ 20
1.2.4 Spectra Overview ........................................................................................................... 20
1.2.5 Properties Overview ....................................................................................................... 21
1.2.6 Calibration Validation Methods ....................................................................................... 22
1.2.7 Calibration Methods........................................................................................................ 22
1.2.8 Calibrations Overview .................................................................................................... 23
1.2.9 Matrices Overview .......................................................................................................... 24
1.2.10 Data ................................................................................................................................ 24
1.2.11 Selections ....................................................................................................................... 25
1.2.12 Graphics ......................................................................................................................... 27
1.2.13 Protocols ......................................................................................................................... 29
2 Tutorials 31
2.1 ....... Qualitative ....................................................................................................................... 31
2.1.1 Qualitative Tutorial.......................................................................................................... 31
2.1.2 Flow Chart Qualitative .................................................................................................... 31
2.1.3 Selecting the Calibration Method ................................................................................... 32
2.1.4 Selecting the Calibration and Validation Spectra ........................................................... 32
2.1.5 Selecting the Calibration Wavelengths........................................................................... 32
2.1.6 Selecting the Calibration Properties ............................................................................... 33
2.1.7 Applying Data Pretreatments ......................................................................................... 33
2.1.8 Performing a calibration (calculation) ............................................................................. 33
2.1.9 Primary Principal Components ....................................................................................... 33
2.1.10 Secondary Principal Components .................................................................................. 34
2.1.11 Judging the Calibration ................................................................................................... 34
2.1.12 Save Calibration - Lifecycle ............................................................................................ 34
2.1.13 SIMCA ............................................................................................................................ 35
2.2 ....... Quantitative .................................................................................................................... 35
2.2.1 Quantitative Tutorial ....................................................................................................... 35
2.2.2 Flow Chart ...................................................................................................................... 35
2.2.3 Selecting the Calibration Method ................................................................................... 36
2.2.4 Selecting the Calibration and Validation Spectra ........................................................... 36
2.2.5 Selecting the Calibration Wavelengths........................................................................... 36
2.2.6 Selecting the Calibration Properties ............................................................................... 37
2.2.7 Applying Data Pretreatments ......................................................................................... 37
2.2.8 Performing a calibration (calculation) ............................................................................. 37
2.2.9 Primary Principal Components ....................................................................................... 38
2.2.10 Secondary Principal Components .................................................................................. 38
2.2.11 Judging the Calibration ................................................................................................... 38
2.2.12 Save Calibration - Lifecycle ............................................................................................ 39
2.2.13 Create a Quantitative Calibration with Cross Validation ................................................ 39
3 Chemometrics .............................................................................................................................. 41
3.1 ....... Calibration Methods........................................................................................................ 41
3.1.1 Principal Component Analysis: PCA .............................................................................. 41
3.1.2 Cluster: CLU ................................................................................................................... 46
3.1.3 SIMCA ............................................................................................................................ 49
3.1.4 Transform Cluster to SIMCA .......................................................................................... 50
3.1.5 Multiple Linear Regression: MLR ................................................................................... 53