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Royal Society of Chemistry, Green Chemistry, 1(19), p. 127-139
DOI: 10.1039/c6gc02359b
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A data-driven strategy for predicting greenness scores, rationally comparing synthetic routes and benchmarking PMI outcomes for the synthesis of molecules in the pharmaceutical industry
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Abstract
A predictive analytics approach to understanding process mass intensity (PMI) is described. This method leverages real-world data to predict probable PMI outcomes for a potential synthetic route and to compare PMI outcomes to the summation of prior experience.