Quantitative Structure Property Relationship Modeling for Prediction of Retention Index for a Set of Some Organic Compounds
نویسندگان
چکیده
منابع مشابه
Quantitative Modeling for Prediction of Critical Temperature of Refrigerant Compounds
The quantitative structure-property relationship (QSPR) method is used to develop the correlation between structures of refrigerants (198 compounds) and their critical temperature. Molecular descriptors calculated from structure alone were used to represent molecular structures. A subset of the calculated descriptors selected using a genetic algorithm (GA) was used in the QSPR model development...
متن کاملQuantitative structure—retention relationship analysis of nanoparticle compounds
Genetic algorithm and partial least square (GA-PLS), the kernel PLS (KPLS) and Levenberg-Marquardt artificial neural network (L-M ANN) techniques were used to investigate the correlationbetween retention time (RT) and descriptors for 15 nanoparticle compounds which obtained by thecomprehensive two dimensional gas chromatography system (GC x GC). Application of thedodecanethiol monolayer-protect...
متن کاملNormal Boiling Points for Organic Compounds: Correlation and Prediction by a Quantitative Structure-Property Relationship
We recently reported a successful correlation of the normal boiling points of 298 organic compounds containing O, N, Cl, and Br with two molecular descriptors.1 In the present study the applicability of these two descriptors for the prediction of boiling points for various other classes of organic compounds was investigated further by employing a diverse data set of 612 organic compounds contai...
متن کاملGeneral Quantitative Structure-Property Relationship Treatment of the Refractive Index of Organic Compounds
The refractive index (n) is one of the most important optical properties that is frequently employed to characterize organic compounds.1 The refractive index is defined as a ratio of the velocity of light in a vacuum to the velocity of light in the substance of interest. It has been used as an indicator of the purity of organic compounds, but the relationship of refractive index to other optica...
متن کاملNovel 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...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: International Journal of Advances in Applied Sciences
سال: 2012
ISSN: 2252-8814
DOI: 10.11591/ijaas.v1i2.706