Towards automation of chemical process route selection based on data mining

Abstract

A methodology for chemical routes development and evaluation on the basis of data-mining is presented.

Statistics of the network of organic chemistry

“…9 In our own work, we have shown the use of large chemical datasets to develop reaction sequences by running a targeted network search, taking molecular structural information into account; the reaction sequences are then evaluated in terms of a range of performance metrics. 12,13 In addition to synthesis planning, an alternative potential use of chemical data networks is the discovery of new reac-tions. This is an inverse problem: instead of asking a chemical question from the network, we intend to ask a mathematical question, with a hypothesis that the structure of the chemical network contains implicit chemical information, which we may reveal in the form of yet unknown transformations.…”

Environmental risk-based ranking of solvents using the combination of a multimedia model and multi-criteria decision analysis

“…10 It has been used to select sustainable route for biodiesel production, 11 find safe alternatives for personal care products 12 or evaluate the sustainability of chemical syntheses. 13 From the several MCDA tools, the technique for order of preference by similarity to ideal solution (TOPSIS) 14 was selected as one of the simplest in its algorithm. The result of TOPSIS analysis is the ranking of alternatives and each alternative is described with a numerical value, commonly known as similarity to ideal solution.…”

Identification of Strategic Molecules for Future Circular Supply Chains Using Large Reaction Networks

“…27 When combined with heuristics, the algorithmic assembly of process routes and evaluation of specific ranking criteria was shown to be useful in multi-objective decision making on the potential process alternatives. 28 Our hypothesis is that a NOC can be used to identify suitable locations, i.e., suitable molecules, in the overall supply chains to introduce the molecular structures available in bio-waste feedstocks.…”