Revisiting thin-layer chromatography as a lipophilicity determination tool. Part IV — A closer look on extrapolation and averaging

• Autorzy: Komsta Ł. , Gowin E.
• Języki publikacji: EN

Abstrakty

EN

The paper compares linear, quadratic, and cubical regression together with several weighted and robust approaches in the context of lipophilicity determination. The comparison is done on 35 model compounds on data from different modifiers used on RP18, CN, and silica plates. It can be concluded that the use of weighted and moderately robust regression technique increases correlation between extrapolated retention and real lipophilicity, whereas polynomial and very robust techniques give visibly worse results due to their excessive flexibility and higher extrapolation uncertainty. Additionally, we have compared averaging retention from different modifiers by RF, k, and RM values. The results are similar; however, surprisingly, RF averaging performs slightly better to the other approaches.

Słowa kluczowe

EN

lipophilicity; extrapolation; robust regression; polynomial regression

• Wydawca: University of Silesia in Katowice ; Akademiai Kiado
• Czasopismo: Acta Chromatographica
• Rocznik: 2014
• Tom: Vol. 26, no. 1
• Strony: 1--12
• Opis fizyczny: Bibliogr. 27 poz., rys., tab.

Twórcy

autor

Komsta Ł.

• Medical University of Lublin Chair and Department of Medicinal Chemistry, Faculty of Pharmacy Jaczewskiego 4 20-090 Lublin Poland

autor

Gowin E.

• Medical University of Lublin Chair and Department of Medicinal Chemistry, Faculty of Pharmacy Jaczewskiego 4 20-090 Lublin Poland

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