Cumulative complexity meta-metrics as an efficiency measure and predictor of process mass intensity (PMI) during synthetic route design
Lucrezia Angelini, Charlotte E. Coomber, Gareth P. Howell, George Karageorgis, Brian Taylor
Abstract
Functioning as a surrogate for step count, a cumulative complexity meta-metric (∑ C M* ), calculated along the longest linear sequence of a synthetic route, is demonstrated to be a useful predictor of process mass intensity (PMI).
Topics & Concepts
Metric (unit)Measure (data warehouse)Intensity (physics)Process (computing)Computer scienceStatisticsMathematicsData miningPhysicsEngineeringOperations managementQuantum mechanicsOperating systemChemistry and Chemical EngineeringComputational Drug Discovery MethodsMachine Learning in Materials Science