PHREESQL: A toolkit to efficiently compute and store geochemical speciation calculation

Abstract

Both abiotic and biotic natural spheres benefit from the high reactivity of natural waters, which are ubiquitous on planet Earth. The use of speciation-solubility codes like PHREEQC can provide a deeper understanding of aqueous equilibria and water-rock interactions. A significant number of newly derived variables are produced by these computations, which may significantly increase compared to input data. It is crucial to process vast amounts of data efficiently, particularly when dealing with datasets that contain thousands of water analyses.

To tackle this problem, we present PHREESQL, a software package designed to efficiently store and manage extensive data generated by geochemical speciation computations performed by PHREEQC. High efficiency in data extraction and filtering of the entire output from a single run can be achieved through a well-designed relational SQL database structure. The PHREESQL can be used as a stand-alone package or embedded in third-party applications. Thanks to the SQL structure, it is possible to create links with unstructured meshes by developers and experts in reaction-transport problems. Real-time data management from multiparameter devices in field and laboratory settings is made possible and efficient by parallel computation options and software integration. The toolkit encompasses both a C++ library and a command-line interface, facilitating its use by geochemists with limited programming skills.