The nature of ionic liquids (ILs) facilitates their analysis by ion chromatography which, unlike conventional high-performance liquid chromatography, enables analysis both of cations and anions. This paper describes a pioneering ion-chromatographic investigation of IL cations and statistical evaluation of quantitative structure-retention relationships with the objective of predicting the molecu...

In this work, quantitative structure-retention relationship (QSRR) approaches were applied for modeling and prediction of the retention index of 282 amino acids (AAs) and carboxylic acids (CAs). Descriptors that were used to encode structural features of molecules in a data set were calculated by using the Dragon software. The genetic algorithm (GA) and stepwise multiple linear regression (MLR)...

Soybean oil fractions were obtained by collecting extract at different time intervals during supercritical CO2 extraction. Relationships between retention behavior of seventeen TAGs and their molecular characteristics were studied using chemometric approach. Quantitative structure-retention relationship (QSRR) analysis was carried out on retention time values (tr) obtained by high pressure liqu...

Thanks to the in silico approach drug design, identification of new molecules is enabled and facilitated, as well optimization pharmacokinetics toxicity compounds obtained from different sources. Chromatographic methods, on other hand, provide accurate reliable information influence nature substituents applied organic modifiers pharmacological behavior compounds, relying existence similarities ...