MLSP
Soil spectroscopy studies use many different combinations of spectral preprocessing and calibration methods, which makes results difficult to compare or generalize across studies. For visible and near-infrared (VNIR) spectra (350-2500 nm), runs every combination of preprocessing and calibration methods on identical repeated calibration and validation splits. The 26 preprocessing methods are raw reflectance, standard normal variate, pseudo-absorbance, and 23 Savitzky-Golay smoothers, first derivatives, and second derivatives with linear, quadratic, or cubic polynomials and 3- to 11-point windows, excluding settings that give mathematically identical filters. The calibration methods are principal component regression (PCR), partial least squares regression (PLSR), least absolute shrinkage and selection operator (LASSO), 'Cubist', and random forest. Model complexity is tuned by cross-validation within each calibration set, and combinations are ranked by the coefficient of determination (R2), root mean squared error (RMSE), ratio of performance to interquartile distance (RPIQ), or bias, reporting the top 10 by default. The methods are those most commonly used in published soil spectroscopy studies, following Savitzky and Golay (1964) <doi:10.1021/ac60214a047>, Barnes et al. (1989) <doi:10.1366/0003702894202201>, Rinnan et al. (2009) <doi:10.1016/j.trac.2009.07.007>, Bellon-Maurel et al. (2010) <doi:10.1016/j.trac.2010.05.006>, and Clingensmith et al. (2019) <doi:10.1111/ejss.12753>.
- Critical review of chemometric indicators commonly used for assessing the quality of the prediction of soil attributes by NIR spectroscopy
- Evaluation of calibration subsetting and new chemometric methods on the spectral prediction of key soil properties in a data‐limited environment
- Review of the most common pre-processing techniques for near-infrared spectra
- Smoothing and Differentiation of Data by Simplified Least Squares Procedures.
- Standard Normal Variate Transformation and De-Trending of Near-Infrared Diffuse Reflectance Spectra
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