Big data for a deep problem: Understanding the formation of NADES through comprehensive chemical analysis and RDKit

This manuscript offers an in-depth analysis of Natural Deep Eutectic Solvents (NADES) reported over the past decade, derived from an expansive database encompassing 1334 NADES formulations. Key insights generated from this analysis underline the critical role of choline chloride as the predominant hydrogen bond acceptor, and the need for a careful balance in favor of hydrogen bond donors. Furthermore, the analysis underscores the pivotal role played by small molecules (over polymers) in the successful formation of NADES. Considerations around the careful selection and compatibility of NADES components are emphasized, as well as potential complications associated with the incorporation of water, which could potentially destabilize the hydrogen bond network of these eutectic mixtures. This study serves as a guide for researchers to navigate the complex landscape of NADES design and application, acknowledging the remaining challenges and opportunities in this promising field.

Automated summary

This manuscript provides a comprehensive analysis of Natural Deep Eutectic Solvents (NADES) reported in the past decade. It highlights the crucial role of choline chloride as the predominant hydrogen bond acceptor and the need for a careful balance in favor of hydrogen bond donors. The study emphasizes the importance of small molecules over polymers in the formation of successful NADES, and the considerations for selecting and ensuring compatibility of NADES components, particularly with respect to the incorporation of water.