Dataset and R Script to Schiedung et al. (2026, Geoderma): Advancing Soil Organic Matter and Mineral Characterization by Mid-Infrared Spectroscopy using Spectral Subtraction

This repository dataset provides all data and R script to perform mid-infrared spectral subtraction as presented in: Schiedung et al. (2026) Advancing soil organic matter and mineral characterization by mid-infrared spectroscopy using spectral subtraction. https://doi.org/10.1016/j.geoderma.2026.117936 This repository provides all data that is not reported directly in the publication and associated supporting information. The following files and folders are included here: File - dat_soil_OM_removal: Contains all results of the organic matter removal by LOI, H2O2 and NaOCl File - var_name_dat_soil_OM_removal: Explains all parameters and variables in dat_soil_OM_removal Folder - spectra: Contains all resamples raw spectra as followed: soil_bulk_spc_rs.csv: Spectra of the initial bulk soil listed by Soil as explained in var_name_dat_soil_OM_removal treatment_soil_spc_rs.csv: Spectra of soil samples after organic matter removal listed by Sample_nr as listed in dat_soil_OM_removal reference_minerals_spc_rs.csv: Spectra of reference minerals as initial (bulk) and after LOI treatment spiking_spc_re.csv: Spectra of the spiking test before (bulk) and after treatment (LOI and NaOCl) Folder - R_code_spectral_subtraction: R Project to conduct the spectral subtraction of soil samples as presented in the publication. This folder contains the following files: File - Readme_spectral_subtraction: Contains explanation and code to conduct the spectral subtraction in Code_spectral_subtraction File - Spectral_subtraction_Schiedung_et_al_2026.Rproj: R Project to run the spectral subtraction in file Code_spectral_subtraction and explained in Readme_spctral_subtraction File - Code_spectral_subtraction: Contains only the code to conduct spectral subtraction as described in Readme_spectral_subtraction Folder - data: spc_data: All raw bulk soil sample spectra and treated soil spectra (mineral enhanced) meta_spc: Sample information listed by Sample_nr Folder - out: Contains the code output, here SF_values For additional questions and requests contact [e-mail] or [e-mail]