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Table 4

Performance parameters of the different proposed models for prediction of SP or PEN.

Predicted Property Variable(s) used in Modelling Type of Model Number of PCs (For PLS models) Calibration
Validation (LOO)
R 2 RMSEC Bias R 2 RMSECV Bias
SP (°C) VisDy100 Log Modela 0.976 2.2 0 0.920 2.6 0
FT-IR PLS 8 0.999 0.5 0 0.977 2.3 0.5
H-NMR PLS 2 0.320 11.7 0 0.055 14.0 −1.7
VisDy100, AspC5, AspC7, N, SD5%, SD30% PLS 4 0.995 1.0 0 0.987 1.7 0.2
PEN (dmm) VisDy100 Power Model 0.936 25 0 0.930 31 −7
FT-IR PLS 5 0.912 35 −1 0.717 65 −2
H-NMR PLS 2 0.206 102 0 0.026 117 8
VisDy100, CCR, H/C, SD0.5%, SD30% PLS 4 0.988 13 −2 0.973 20 −6
a

Log Model = logarithmic model.

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