Coupled biogeochemical and environmental constraints on depth-dependent Se volatilization in geogenic high-Se vadose zones
Description
This repository contains the source data and kinetic modeling code associated with the manuscript entitled "Coupled biogeochemical and environmental constraints on depth-dependent Se volatilization in geogenic high-Se vadose zones". The deposited files contain the numerical data used to generate the main-text and supplementary figures. The repository includes: (i) site information and depth-resolved soil physicochemical data, including gravimetric water content, redox potential, Fe mineral fractions, and sulfate concentrations; (ii) depth-resolved Se speciation data obtained by sequential extraction, including total Se and water-soluble, adsorbed, organically bound, elemental, Fe-bound, and residual Se fractions; (iii) indicators of dissolved organic matter mineralization, including relative C- and N-mineralization proxies and the concentrations of formate, acetate, and malate; (iv) FT-ICR-MS molecular data for dissolved organic matter, including assigned molecular formulas, molecular indices, and compound-class summaries; and (v) metagenomic abundance data for microbial genera and functional genes associated with Se transformation. The repository also contains the Python scripts, input files, and parameter settings used for the depth-explicit kinetic modeling of Se volatilization. These materials support reproduction of model calibration, leave-one-out cross-validation, surface-flux reconstruction, diagnostic layer-wise contribution estimates, statistical analyses, and the main-text and supplementary figures based on numerical data.