Mid-Infrared Variable Selection for Soil Organic Matter Fractions Based on Soil Model Systems and Permutation Importance Algorithm

Appl Spectrosc. 2023 Nov;77(11):1228-1239. doi: 10.1177/00037028231203249. Epub 2023 Sep 27.

Abstract

In this research, an attempt was made to classify soil samples according to the different fractions of soil organic matter (SOM) using model systems in which the ratio of the fractions of SOM is chemically mimicked. A mixture of starch and nicotinamide was used for the labile organic matter model, while a standard of humic acid was used for the stabile organic matter. Changing the threshold value in the selected ranges after a permutation importance algorithm is conducted using train models and test data set, a list of selected important wavelengths and their importance scores were obtained. Three regions for the classification of soil fractions within the estimated probability density function are most prominent: 800-1200 cm-1, 0.48-0.55; 1800-2000 cm-1, 0.52-0.62; and 2500-3200 cm-1, 0.48-0.62, where the first component represents the spectral range while the second component covers the range of the importance score. Obtained wavelength ranges indicate the importance of the aliphatic stretching and bending vibration region, as well as the total soil reflectance (mineral content) for the characterization of organic matter fractions. A comparative evaluation with literature data found that the obtained wavelengths have a potential for application in methods of proximal and remote detection/calibration of existing and development of new sensors for Advanced Spaceborne Thermal Emission and Reflection Radiometer satellites, specifically in the shortwave infrared and thermal infrared ranges.

Keywords: Chemometrics; SOC; SOM; diffuse reflection infrared Fourier transform spectroscopy; multivariate optical computing; soil organic carbon; soil organic matter; wavelength.