Solvent Selection Methods and Tool

An interactive tool with a browser-type interface has been developed for solvent selection using the software R. Two main classes of considerations can be taken into account: technical suitability for the intended duties, and practical considerations including costs and health, safety environment (HSE) impact. The tool builds on quantitative analyses of properties selected by the user for the application at hand. The underlying philosophy is to assist the thought processes of the tool’s users, rather than to prescribe set answers. The tool is a stepping stone toward design-of-experiment in chemical process development, enabling parameter space exploration without specialized software licenses, and grouping properties to assist the users. Six examples of use are given to illustrate various methodologies. In building the tool, scientific software development was found to be more intrinsically iterative than originally expected, with mock-ups and sharing of user stories more agile than lengthy user requirement specifications. Technical improvements for the future were identified, such as the automation of regressions and Hansen parameter calculations, a more extensive chemical knowledge formalism, and the addition of electron descriptions.