At this stage, the data remain unsuitable for direct application due to the necessity of converting the IUPAC names of the solutes to molecular graphs (e.g., SMILES strings). To address the conversion from IUPAC names to SMILES of the acids, we use the MoleculeResolver, a Python package that converts IUPAC names to SMILES by crosschecking different chemical repositories as well as by using the rules-based OPSIN algorithm. We manually reviewed any molecules where MoleculeResolver was unsuccessful, and either attempted to convert them to SMILES strings or excluded them from the dataset if not possible. To identify the acidity center for neutral acids, which was then used to derive the SMILES for anions, we used a tailored Python tool designed to process images from the iBonD database alongside the neutral SMILES of the acids. This Python tool renders the 2D structures of solutes in both their neutral and charged states, enabling users to precisely identify and select the dissociation sites for the generation of the anion's SMILES. This process was re-peated across the entire iBonD database to ensure that the generated SMILES matched the deprotonation sites indicated in iBonD, thereby maintaining the integrity of the data.