QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIP PREDICTION OF ANTOCYANIN CONTENT IN VACUUM DRIED SOUR CHERRY

Novel consensus quantitative structure-retention relationship method in prediction of pesticides retention time in nano-LC

In this study, quantitative structure-retention relationship (QSRR) methodology employed for modeling of the retention times of 16 banned pesticides in nano-liquid chromatography (nano-LC) column. Genetic algorithm-multiple linear regression (GA-MLR) method employed for developing global and consensus QSRR models. The best global GA-MLR model was established by adjusting GA parameters. Three de...

Genistein isoflavone glycoconjugates in sour cherry cultivars

Quantitative Structure-Property Relationship to Predict Quantum Properties of Monocarboxylic Acids By using Topological Indices

Abstract. Topological indices are the numerical value associated with chemical constitution purporting for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. Graph theory is a delightful playground for the exploration of proof techniques in Discrete Mathematics and its results have applications in many areas of sciences. A graph is a ...

Support Vector Machines-Based Quantitative Structure-Property Relationship for the Prediction of Heat Capacity

The support vector machine (SVM), as a novel type of learning machine, for the first time, was used to develop a Quantitative Structure-Property Relationship (QSPR) model of the heat capacity of a diverse set of 182 compounds based on the molecular descriptors calculated from the structure alone. Multiple linear regression (MLR) and radial basis function networks (RBFNNs) were also utilized to ...

Prediction of Critical Micelle Concentration Using a Quantitative Structure-Property Relationship Approach

Relationships between the molecular structure and the critical micelle concentration (cmc) of anionic surfactants were investigated using a quantitative structure-property relationship approach. Measured cmc values for 119 anionic structures, representing sodium alkyl sulfates and sodium sulfonates with a wide variety of hydrophobic and hydrophilic structures, were considered. The best multiple...