KAJIAN QSPR (QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIP) UNTUK PREDIKSI WAKTU RETENSI KROMATOGRAFI CAIR KINERJA TINGGI BEBERAPA SENYAWA ORGANIK
| Main Authors: | , HIRJANI, , Prof. Dr. Mudasir, M.Eng |
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| Format: | Thesis NonPeerReviewed |
| Terbitan: |
[Yogyakarta] : Universitas Gadjah Mada
, 2013
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| Subjects: | |
| Online Access: |
https://repository.ugm.ac.id/122968/ http://etd.ugm.ac.id/index.php?mod=penelitian_detail&sub=PenelitianDetail&act=view&typ=html&buku_id=63077 |
Daftar Isi:
- An analysis on the quantitative relationship between structure and characteristics of 18 polyaromatic hydrocarbons has been done at ambient temperature using a silica-DNAP stationary phase column and a mobile phase of n-pentane and methyl chloride. Besides constitutional descriptors such as molecular weight and number of rings, and steric descriptors like valence connectivity index, also quantum chemically derived dipole moments have been employed as descriptors. The compounds� electronic structure was studied by molecular modeling after geometry optimization at the Hartree Fock level of theory. Data on retention time (tR) was obtained from literature. Multilinear regression analysis has been performed by randomly splitting the initial data set into on fitting data set and a testing data set. The best result provided by QSPR analysis is the following model equation: log t 1.276 + 0.016MW+0.323Rc-0.423� with n =18 r=0.917 r=1-0.147�22=0.841 SE=0.182 Fcalc/Ftable = 5.408 QSPR models were then used to predict the retention times of PAH compounds with two and three rings.