Quantitative Structure-Retention Relationship (QSRR) models are developed for the prediction of protein retention times in anion-exchange chromatography systems. Topological, subdivided surface area, and TAE (Transferable Atom Equivalent) electron-density-based descriptors are computed directly for a set of proteins using molecular connectivity patterns and crystal structure geometries. A novel...

the quantitative structure-retention relationship (qsrr) of nanoparticles in roadside atmosphere against the comprehensive two-dimensional gas chromatography which was coupled to high-resolution time-of-flight mass spectrometry was studied. the genetic algorithm (ga) was employed to select the variables that resulted in the best-fitted models. after the variables were selected, the linear multi...

The quantitative structure-retention relationship (QSRR) of nanoparticles in roadside atmosphere against the comprehensive two-dimensional gas chromatography which was coupled to high-resolution time-of-flight mass spectrometry was studied. The genetic algorithm (GA) was employed to select the variables that resulted in the best-fitted models. After the variables were selected, the linear multi...

The veterinary drugs residues are also important pollutants found in milk, since veterinary drugs are commonly used in cattle management. Considering the role of milk in human nutrition and its wide consumption throughout the world, it is very important to ensure the milk quality. A quantitative structure–retention relationship (QSRR) was developed using the partial least square (PLS), Kernel P...

Quantitative structure–retention relationship (QSRR) models correlating the retention times of diverse chlorinated pesticides, herbicides, and organohalides in gas chromatography/electron capture detector (GC/ECD) system and their structures were developed based on different multivariate regression techniques by using molecular structural descriptors.Modeling of retention times of these compoun...

Modified quantitative structure retention relationships (QSRRs) are proposed and applied to describe two retention data sets: A set of 94 metabolites studied by a hydrophilic interaction chromatography system under organic content gradient conditions and a set of tryptophan and its major metabolites analyzed by a reversed-phase chromatographic system under isocratic as well as pH and/or simulta...

Gene Expression Programming (GEP) is a novel genetic algorithm, a highly effective, stable random searching method. We take GEP to make models of Quantitative Structure-Retention Relationship (QSRR) for a series of oxygen-containing organic compounds of GC retention index, and compare the predictive results with Artificial Neural Network (ANN) and Multiple Linear Regression (MLR). The correlati...