Details

Autor(en) / Beteiligte

• Bobloaca, Sorana D
• Jantschi, Lorentz
• Sestras, Radu E

Titel

Dependence between determination coefficient and number of regressors: a case study on retention times of mycotoxins

Ist Teil von

• Studia Universitatis Babeș-Bolyai. Chemia, 2011-01, Vol.56 (1), p.157

Ort / Verlag

Universitatea Babes-Bolyai. Chemia

Erscheinungsjahr

2011

Quelle

EZB Electronic Journals Library

Beschreibungen/Notizen

• In the present work, a dependence analysis of the determination coefficient and the number of regressors was carried out on a set of 65 mycotoxins. The simple and multiple regression techniques were used to identify the linear relationship between retention times and molecular descriptors calculated with HyperChem from the optimized 3D structures. The highest number of regressors to be used in investigating the retention times as function of mycotoxins investigated properties must be equal to 5. As far as the dependence between number of regressors and determination coefficient was concerned, the analysis revealed that the best relationship is linear if the cutoff is set at 4 or 5 regressors while exponential for more than 5 regressors. The results must be verified on other classes of compounds and other dependent or independent variables in order to be extrapolated. Keywords: mycotoxins; retention time; regression analysis.