270240 VO Quantitative Structure-Property Relationships (2007S)
Quantitative Structure-Property Relationships (QSPR) Studies and their Application in Separation Science
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Seminarraum d. Inst. f. Analyt. Chemie, Vorbesprechung: 02.03.2007, 10.00 Uhr, HS III d. Chem. Institute
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The goal of this course is to give the student insight into the principles of quantitative structure-property relationship (QSPRs) studies as well as the most common approaches and statistical data processing methods. Further, the potential of QSPRs in the context of separation science will be discussed in detail.
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F211,LA-Ch232,LA-Ch233,LA-Ch234
Last modified: Fr 31.08.2018 08:55
Quantitative Structure-Activity Relationships (QSAR): Ligand-receptor interactions, structural descriptors, models (Hansch, Free Wilson, non-linear models), statistical tests (regression analysis, principal component analysis, partial least squares in latent variables), stat. significance and validity of QSAR equations, design of test series, applications of Hansch analysis, applications of Free Wilson analysis, 3D-QSAR, comparative molecular field analysis (CoMFA), comparative molecular similarity analysis (CoMSIA)
Quantitative Structure-Retention Relationships (QSRR): Deriving lipophilicity measures by RP-HPLC (log kW, j0-scale, CHI values), immobilized artificial membrane chromatography, additivity of group contributions in RP-HPLC, linear solvation energy realtionships, lipophilicity measure from micellar electrokinetic chromatography, quantitative structure-enantioselective retention relationships
Neuronal networks
Evaluation: colloquium