To relate structure and chromatographic retention an approach is needed that lacks the rigour of thermodynamics but which provides otherwise inaccessible information. Such an approach is a combination of detailed models with certain thermodynamic concepts. Linear free-energy relationships (LFER) may be regarded as linear relationships between the logarithms of the rate or equilibria constants f...

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...

Quantitative structure-retention relationship (QSRR) approaches, based on molecular connectivity indices are useful to predict the gas chromatography of Kováts relative retention indices (GC-RRIs) of 132 volatile organic compounds (VOCs) on different 12 (4 apolar and 8 polar) stationary phases (C(67), C(103), C(78), C(∞), POH, TTF, MTF, PCL, PBR, TMO, PSH and PCN) at 130 °C. Full geometry optim...

Genetic algorithm and partial least square (GA-PLS) technique was used to investigate the correlation between linear retention index (LRI) for Teucrium chamaedrys volatiles which were obtained by direct thermal desorption (DTD) technique with comprehensive two-dimensional (2D) gas chromatography-time-of-flight mass spectrometry (GC×GC-TOF/MS). The applied internal (leave-group-out cross validat...

The predictive capability of the retention time prediction model based on quantitative structure-retention relationships (QSRR) was tested. QSRR model was derived with the use of set of peptides identified with the highest scores and originated from 8 known proteins annotated as model ones. The predictive ability of the QSRR model was verified with the use of a Bacillus subtilis proteome digest...

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...

Genetic algorithm and partial least square (GA-PLS) and kernel PLS (GA-KPLS) techniques were used to investigate the correlation between retention indices (RI) and descriptors for 117 diverse compounds in essential oils from 5 Pimpinella species gathered from central Turkey which were obtained by gas chromatography and gas chromatography-mass spectrometry. The square correlation coefficient lea...

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...

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...