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Table 2 Performance indicators of Fourier transform infrared spectroscopy with attenuated total reflection-based partial least squares regression model for predication of gross calorific values within a range from 19767 to 17260 J g-1 for the calibration set and from 18255 to 17345 J g-1 for the external validation set with various preprocessing methods as well as automatic restriction of the wavenumber range

From: FTIR-ATR-based prediction and modelling of lignin and energy contents reveals independent intra-specific variation of these traits in bioenergy poplars

Descriptor a

Mid-infrared region b

Automatic restriction c

 

No preprocessing

1 st derivative

BLC

1 st derivative + BLC

BLC

R2 (calibration)

0.856

0.873

0.869

0.874

0.904

R2 (cross-validation)

0.646

0.662

0.697

0.686

0.787

RMSEC (J g-1)

67.5

66.1

66.4

65.7

62.1

RMSECV (J g-1)

99.8

92.0

86.2

84.1

76.7

RMSEP (J g-1)

104

103

99

94

87.3

No. of PLS factors

12

10

11

10

11

  1. a Descriptor explanations are as follows: R2 = coefficient of determination (a measure of the degree of fit of the regression); RMSEC = root mean square error of the calibration samples; RMSECV = root mean square error of the cross validation samples; RMSEP = root mean square error of the prediction samples; BLC = Baseline correction, Rubberband method.
  2. b The wavenumbers for the mid-infrared region are 2000 - 700 cm-1.
  3. c The wavenumber range resulting from automatic restriction is 1770 - 990 cm-1.