ACADSTAFF UGM
| Title | : | Prediction of High Performance LiquidChromatography Retention Time for Some Organic CompoundsBased on Ab initioQSPR Study |
| Author | : |
Hirjani (1) Prof. Dr.rer.nat. Harno Dwi Pranowo, M.Si. (2) Prof. Drs. Mudasir, M.Eng., Ph.D. (3) |
| Date | : | 0 2018 |
| Keyword | : | QSPR, Retention Times, PAH compounds, Ab initio QSPR, Retention Times, PAH compounds, Ab initio |
| Abstract | : | Analysis ofthe quantitative relationship between structure and characteristics of 18 polyaromatic hydrocarbons has been done by quantum Ab initio Quantitative Structure-Property Relationship(QSPR)study at Hartree Focklevel of theory.Momentdipole was used as the quantum chemical descriptors, whereas molecular weight and number of ringswere applied for constitutional descriptorand the valence connectivity indexas steric descriptors. The compound’selectronic structure was studied by molecular modeling and retention time (Tr) data was obtained from literature. Multi-linear regression analysis has been performed by randomly splitting the initial data set into on fitting data set and atestdata set. The best result provided by QSPR analysis is the following model equation |
| Group of Knowledge | : | Kimia |
| Original Language | : | Bahasa Indonesia |
| Level | : | Nasional |
| Status | : |
Published
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