Intelligent Recommendation Systems Powered by Consensus Neural Networks: The Ultimate Solution for Finding Suitable Chiral Chromatographic Systems?

The selection of suitable combinations of chiral stationary phases (CSPs) and mobile phases (MPs) for the enantioresolution of chiral compounds is a complex issue that often requires considerable experimental effort and can lead to significant waste. Linking the structure of a chiral compound to a CSP/MP system suitable for its enantioseparation can be an effective solution to this problem. In this study, we evaluate algorithmic tools for this purpose.

Potential of sodium dodecyl sulfate micellar solutions as eluents in magnetic dispersive micro-solid phase extraction with polydopamine-coated magnetite nanoparticles. Application to antidepressant drugs.

In this paper, the potential of micellar solutions of the anionic surfactant sodium dodecyl sulfate (SDS) as eluents in dispersive micro-solid phase extraction (D-μSPE) using polydopamine-coated magnetite nanoparticles (FeO@PDA NPs) for the extraction and preconcentration of seven basic drugs (bupropion, citalopram, fluoxetine, mianserin, nomifensine, trimipramine, and viloxazine) is explored for the first time (to the best to our knowledge) and compared with conventional hydro-organic eluents. The impact of the sample solution pH, FeO@PDA NPs and PDA coating amounts and extraction time on the extraction efficiency (EE), as well as the composition of the eluent on the overall efficiency (OE) are studied. Under the selected experimental conditions (50 mg of FeO@PDA NPs, 100 μL of 1 M NH, 5 min of extraction time and 0.

Comparative study on retention behaviour and enantioresolution of basic and neutral structurally unrelated compounds with cellulose-based chiral stationary phases in reversed phase liquid chromatography-mass spectrometry conditions.

A comparative study on the retention behaviour and enantioresolution of 54 structurally unrelated neutral and basic compounds using five commercial cellulose-based chiral stationary phases (CSPs) and hydro-organic mobile phases compatible with MS detection is performed. Four phenylcarbamate-type cellulose CSPs (cellulose tris(3,5-dimethylphenylcarbamate), Cell1; cellulose tris(3-chloro-4-methylphenylcarbamate), Cell2; cellulose tris(4-chloro-3-methylphenylcarbamate), Cell4 and cellulose tris(3,5- dichlorophenylcarbamate), Cell5) and one benzoate-type cellulose CSP (cellulose tris(4-methylbenzoate), Cell3) are assayed. Mobile phases consist of binary mixtures of methanol (30-90% MeOH) or acetonitrile (10-98% ACN) with 5 mM ammonium bicarbonate (pH = 8.

Artificial neural networks to model the enantioresolution of structurally unrelated neutral and basic compounds with cellulose tris(3,5-dimethylphenylcarbamate) chiral stationary phase and aqueous-acetonitrile mobile phases.

Artificial neural networks (ANN; feed-forward mode) are used to quantitatively estimate the enantioresolution (Rs) in cellulose tris(3,5-dimethylphenylcarbamate) of chiral molecules from their structural information. To the best of our knowledge, for the first time, a dataset of structurally unrelated compounds is modelled using ANN, attempting to approach a model of general applicability. After setting a strategy compatible with the data complexity and their relatively limited size (56 molecules), by prefixing initial ANN inner weights and the validation and cross-validation subsets, the ANN optimisation based on a novel quality indicator calculated from 9 ANN outputs allows selecting a proper (predictive) ANN architecture (a single hidden layer of 7 neurons) and performing a forward-stepwise feature selection process (8 variables are selected).

Reversed phase liquid chromatography for the enantioseparation of local anaesthetics in polysaccharide-based stationary phases. Application to biodegradability studies.

A comprehensive study on the chiral separation of bupivacaine, mepivacaine, prilocaine and propanocaine with eight commercial polysaccharide-based chiral stationary phases (CSPs) in reversed phase conditions compatible with MS detection is performed. Methanol and acetonitrile are used as organic modifiers. Retention and resolution values obtained for each compound in the different CSPs and mobile phases are compared.