- [id] => 164
- [recorddate] => 2008:10:09:16:14:35
- [lastupdate] => 2008:10:09:16:14:35
- [type] => article
- [place] => Basel, Switzerland
- [subject] => chemistry - analytical; chemistry - biochemistry; informatics - applied; mathematics - modeling; mathematics - statistics
- [relatedworks] =>
- 4 (some):
- Modeling herbicidal activity of a substituted triazines class by integration of compounds complex structural information, ?id=93
- Statistical approach of structure-activity relationships: a case study, ?id=181
- Distributing correlation coefficients of linear structure-activity/property models, ?id=242

- 4 (some):
- [file] => ?f=164
- [mime] => application/pdf
- [size] => 244132
- [pubname] => Molecules
- [pubinfo] => Molecular Diversity Preservation International
- [pubkey] => ISSN 1420-3049
- [workinfo] => 13(8): 1617-1639
- [year] => 2008
- [title] => Statistical assessment of solvent mixtures models used for separation of biological active compounds
- [authors] => Sorana D. BOLBOACĂ, Elena M. PICĂ, Claudia V. CIMPOIU, Lorentz JÄNTSCHI
- [abstract] =>

Two mathematical models with seven and six parameters have been created for use as methods for identification of the optimum mobile phase in chromatographic separations. A series of chromatographic response functions were proposed and implemented in order to assess and validate the models. The assessment was performed on a set of androstane isomers. Pearson, Spearman, Kendall tau-a,b,c and Goodman-Kruskal correlation coefficients were used in order to identify and to quantify the link and its nature (quantitative, categorical, semi-quantitative, both quantitative and categorical) between experimental values and the values estimated by the mathematical models. The study revealed that the six parameter model is valid and reliable for five chromatographic response factors (retardation factor, retardation factor ordered ascending by the chromatographic peak, resolution of pairs of compound, resolution matrix of successive chromatographic peaks, and quality factor). Furthermore, the model could be used as an instrument in analysis of the quality of experimental data. The results obtained by applying the model with six parameters for deviations of rank sums suggest that the data of the experiment no. 8 are questionable. - [keywords] => Mathematical model; chromatographic response functions; statistical assessment; correlation
- [acknowledgment] => The research was partly supported by the UEFISCSU Romania through research grants (ET108/2006, AT93/2007 & CEEX2444/2008).