BUCHI NIRCal - Manual (Page 202)

NIRCal 5.5 Software Manual
202 NIRCal 5.5 Manual, Version A
3.18.85 Spectrum Nearest Neighbor Index
Description Spectrum Nearest Neighbor Index contains the spectrum index of the
nearest spectrum in the calibration. Best shown as 1D-Scatter-Plot for
selected spectra. This matrix is related to "Spectrum Nearest Neighbor"
which contains the Mahalanobis Distance between nearest spectra pairs.
Use Check, which spectra have big deviation. Similar small distances indicate
good repeatability and reproducibility.
Method PCR / PLS / Cluster (CLU) / SIMCA
Matrices ID 124
Tip The Spectrum Nearest Neighbor Index vs. Spectra scatter plot can help to
reduce redundancy with deleting some spectra with very small distance or to
find outliers with selecting spectra with high distance.
Details The distance is calculated according the selected secondary PCs.
Related Topic Scores
Description Spectrum Nearest Neighbor Index contains the spectrum index of the
nearest spectrum in the calibration. Best shown as 1D-Scatter-Plot for
selected spectra. This matrix is related to "Spectrum Nearest Neighbor"
which contains the Mahalanobis Distance between nearest spectra pairs
(spectra vs. PC).
Use Check, which spectra have big deviation. Similar small distances indicate
good repeatability and reproducibility.
Method PCR / PLS / Cluster (CLU) / SIMCA
Matrices ID 125
Tip
Details The distance is calculated according the selected secondary PCs.
Related Topic Scores
3.18.86 Time
Description Contains the spectra creation time as an increasing index
Use Dependency plots, 1D scatter plots
Method PCR / PLS / Cluster (CLU) / SIMCA / MLR
Matrices ID 100
Tip
Details
Related Topic Residuals , Primary PCs , Blow Up Limits
Description
Contains the spectra creation time as an increasing index
Use Dependency plots, 1D scatter plots
Method PCR / PLS / Cluster (CLU) / SIMCA / MLR
Matrices ID 101
Tip
Details
Related Topic Residuals , Primary PCs , Blow Up Limits
3.18.87 V-Set BCAP-PRES
Description PRES function of Validation Set comparable with the BCAP software.
Use To estimate the number of PCs.
Method PCR / PLS
Matrices ID 30
Tip
Details Shows the V-Set PRES (Predicted Error Sum) in function of the number of
PCs.
Related Topic C-Set BCAP PRES