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Table 3 Comparisons of eight different permanent approaches in the prediction of adjusted resin

From: A high-throughput quantification of resin and rubber contents in Parthenium argentatum using near-infrared (NIR) spectroscopy

Cross validationDRY + IRRDRYIRR
\({\text{R}}_{\text{CV}}^{2}\)RMSECVRMSECRMSECV/RMSECF \({\text{R}}_{\text{CV}}^{2}\)RMSECVRMSECRMSECV/RMSECF \({\text{R}}_{\text{CV}}^{2}\)RMSECVRMSECRMSECV/RMSECF 
No preprocessing0.7451.5411.5221.0137 0.7771.3671.3331.0267 0.6821.5661.5351.0207 
Smoothing0.7461.5401.5221.0127 0.7781.3651.3331.0247 0.6801.5711.5351.0237 
Smoothing + normalization0.7401.5561.5371.0126 0.7791.3611.3341.0206 0.6861.5561.5211.0237 
Smoothing + baseline + normalization0.7381.5641.5501.0097 0.7761.3691.3411.0217 0.6941.5341.5021.0227 
SNV0.7461.5391.5261.0096 0.7801.3591.3311.0216 0.6861.5551.5221.0216 
SNV + DT0.7471.5361.5171.0137 0.7881.3341.2951.0307 0.6851.5581.5231.0236 
SNV + DT + 1st derivative0.7461.5391.5181.0145 0.7761.3711.3551.0123 0.6911.5431.5281.0093 
SNV + DT + 2nd derivative0.7291.5901.5691.0133 0.8201.2301.0701.1497 0.6881.5511.5101.0273 
External validation\({\text{R}}_{\text{P}}^{2}\)RMSEPRMSECRMSEP/RMSECFRPD\({\text{R}}_{\text{P}}^{2}\)RMSEPRMSECRMSEP/RMSECFRPD\({\text{R}}_{\text{P}}^{2}\)RMSEPRMSECRMSEP/RMSECFRPD
SNV + DT + 2nd derivative0.7641.4861.4371.03462.0560.8291.2001.0701.12172.4130.7651.3431.2971.03672.065
  1. Smoothing: median filter smoothing; Normalization: normalization by mean; Baseline: offset and linear baseline correction; SNV: standard normal variate; DT: de-trending, 2nd polynomial; Savitzky–Golay 1st derivative, 2nd polynomial, 23 smoothing points; Savitzky–Golay 2nd derivative, 2nd polynomial, 23 smoothing points
  2. R2, coefficient of determination; RMSECV, root mean squared error of cross validation; RMSEC, root mean squares error of calibration; RMSEP, root mean squared error of prediction; CV, cross validation; EV, external validation; F, number of factors (latent values) used in calibration; RPD, ratio of performance over prediction