Principal properties for gases and ionic liquids (ILs) were used as descriptors to model gas solubility in ILs by means of data-driven approaches such as partial least squares (PLS) and orthogonal PLS (OPLS). Satisfactory PLS predictions, spanning above 3 log units, can be easily achieved using a nine parameters equation, while disjoint OPLS models for different gases, namely hydrocarbons, neutral and acidic ones, allow more accurate predictions
Data-Driven Modelling of Gas Solubility in Ionic Liquids Using Principal Properties as Orthogonal Descriptors
Paternò, Alessio;Bonaccorso, Carmela;Fortuna, Cosimo G.;Musumarra, Giuseppe;Scirè, Salvatore
2018-01-01
Abstract
Principal properties for gases and ionic liquids (ILs) were used as descriptors to model gas solubility in ILs by means of data-driven approaches such as partial least squares (PLS) and orthogonal PLS (OPLS). Satisfactory PLS predictions, spanning above 3 log units, can be easily achieved using a nine parameters equation, while disjoint OPLS models for different gases, namely hydrocarbons, neutral and acidic ones, allow more accurate predictionsFile in questo prodotto:
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