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The use of diffuse reflectance mid-infrared spectroscopy for the prediction of the concentration of chemical elements estimated by X-ray fluorescence in agricultural and grazing European soils
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Advisor(s)
Abstract(s)
The aim of this study was to develop partial least-squares (PLS) regression models using diffuse reflectance Fourier transform mid-infrared (MIR) spectroscopy
for the prediction of the concentration of elements in soil determined by X-ray fluorescence (XRF). A total of 4130 soils from the GEMAS European soil
sampling program (geochemical mapping of agricultural soils and grazing land of Europe) were used for the development of models to predict concentrations of
Al, As, Ba, Ca, Ce, Co, Cr, Cs, Cu, Fe, Ga, Hf, K, La, Mg, Mn, Na, Nb, Ni, P, Pb, Rb, Sc, Si, Sr, Th, Ti, V, Y, Zn and Zr in soil using MIR spectroscopy. The results
were compared with those obtained where MIR models were developed with the same soils but using the concentration of elements extracted with aqua regia
(AR).
The PLS models were cross-validated against the experimental log-transformed XRF values of all the elements. The calibration models were derived from a set
of 1000 randomly selected calibration samples. The rest of the samples (3130) were used as an independent validation set. According to the residual
predictive deviation (RPD), predictions were classified as follows: “Good quality”, Ca (2.9), Mg (2.5), Al (2.3), Fe (2.2), Ga (2.2), Si (2.1), Na (2.0); “Indicator
quality”, V (1.9), Ni (1.9), Sc (1.9), K (1.8), Ti (1.8), Rb (1.8), Zn (1.7), Co (1.7), Zr (1.6), Cr (1.6), Sr (1.6), Y (1.6), Nb (1.6), Ba (1.5), Mn (1.5), As (1.5), Ce
(1.5); “Poor quality”, Cs (1.4), Th (1.4), P (1.4), Cu (1.4), Pb (1.3), La (1.2), Hf (1.1).
Good agreement was observed between the RPD values obtained for the elements analysed in this study and those from the AR study. Despite the different
elemental concentrations determined by the XRF method compared to the AR method, MIR spectroscopy was still capable of predicting elemental concentrations.
Description
Keywords
Geoquímica ambiental Agricultura Solos Espectroscopia de raios infra-vermelhos Fluorescência de raios-X Europa
Citation
Soriano-Disla, J. M... [et al.] - The use of diffuse reflectance mid-infrared spectroscopy for the prediction of the concentration of chemical elements estimated by X-ray fluorescence in agricultural and grazing European soils. In: Applied Geochemistry, Vol. 29 (February 2013), p. 135-143