Tool for assessing and improving the greenness of liquid chromatography methods.
The proposed method establishes a six-factor standard (Safety, Health, Environment, Regeneration, Disposal, and Power) that extends beyond conventional solvent-focused metrics. Its key advance lies in the integration of two computational innovations: an adaptive property-prediction engine that supports a wide spectrum of reagents beyond traditional solvent lists, and a high-precision consumption module capable of modeling complex gradient profiles including nonlinear elution patterns through rigorous numerical integration. This enables accurate, stepwise calculation of mobile phase usage even under sophisticated chromatographic conditions. By offering a more complete rule set and broader reagent coverage, the algorithm provides a robust and flexible platform for sustainability assessment across the entire LC workflow. It thus delivers not only a refined evaluation standard but also a practical software tool that supports the development, comparison, and optimization of greener liquid chromatography methods.
The software for assessing greenness is freely available at https://github.com/xzggg2917/LC-GAUGE/releases/tag/v1.1.2.