The Influence of Spectral Pretreatment on the Selection of Representative Calibration Samples for Soil Organic Matter Estimation Using Vis-NIR Reflectance Spectroscopy

Abstract

In constructing models for predicting soil organic matter (SOM) by using visible and near-infrared (vis–NIR) spectroscopy, the selection of representative calibration samples is decisive. Few researchers have studied the inclusion of spectral pretreatments in the sample selection strategy. We collected 108 soil samples and applied six commonly used spectral pretreatments to preprocess soil spectra, namely, Savitzky–Golay (SG) smoothing, first derivative (FD), logarithmic function log(1/R), mean centering (MC), standard normal variate (SNV), and multiplicative scatter correction (MSC). Then, the Kennard–Stone (KS) strategy was used to select calibration samples based on the pretreated spectra, and the size of the calibration set varied from 10 samples to 86 samples (80% of the total samples). These calibration sets were employed to construct partial least squares regression models (PLSR) to predict SOM, and the built models were validated by a set of 21 samples (20% of the total samples). The results showed that 64−78% of the calibration sets selected by the inclusion of pretreatment demonstrated significantly better performance of SOM estimation. The average improved residual predictive deviations (ΔRPD) were 0.06, 0.13, 0.19, and 0.13 for FD, log(1/R), MSC, and SNV, respectively. Thus, we concluded that spectral pretreatment improves the sample selection strategy, and the degree of its influence varies with the size of the calibration set and the type of pretreatment.