Carbonate chemistry from laboratory incubation experiments using water samples from the Elbe conducted in 2023

This dataset comprises key carbonate chemistry parameters measured and calculated in incubation experiments under different experimental conditions. pH, water temperature, and salinity were measured with a WTW multimeter (MultiLine® Multi 3630 IDS). Total alkalinity was determined by open-cell titration with an 888 Titrando (Metrohm). Saturation state of calcite and aragonite were calculated using phreeqpython, a Python wrapper of the PhreeqC engine (Vitens 2021) with pH, water temperature, total alkalinity, and major ions as major input, and phreeqc.dat as database for the thermodynamic data (Parkhurst and Appelo 2013). As the original Elbe water was supersaturated with carbon dioxide (CO2) with respect to the atmosphere, its partial pressure of CO2 (pCO2) level decreased during the incubation period with open flasks, which caused an adjustment of calcite saturation state (ΩC) for ambient air conditions. To adapt for the impact of pCO2 variations during the experiment, saturation state of calcite and aragonite was calculated assuming an equilibrium with an atmospheric pCO2 of 415 ppm (normalized ΩC and normalized aragonite sautration state ΩA). Since ion concentrations were measured for only a small number of samples, the ion concentrations of the remaining samples were reconstructed using stoichiometry based on the initial solution composition and total alkalinity. The concentrations of conservative ions (Na+, K+, Cl-, SO42-) were assumed remain constant, while ions related to carbonate precipitation (Ca2+, Mg2+) were calculated based on changes in measured alkalinity (see Figure 5 of the associated paper). Detailed analysis and calculation procedures are described in the Method section of the associated paper.