Abstract
Considering the importance of the statistical analysis of regression in modeling based separately on study for Quantitative structure retention indices on Carbowax 20 M (ICw20M) and OV-101 columns (IOV-101) relationships (QSRR) are determined for 114 pyrazines. The detection of influential observations for the standard least squares regression model is a problem which has been extensively studied. Least Absolute Deviation regression diagnostics offers alternative dicapproaches whose main feature is the robustness. Here a nonparametric method for detecting influential observations is presented and compared with other classical diagnostics methods. With have been applied for modeling separately retention indices of the same set of (89 pyrazines of Training and 25 of Test) eluted on Columns OV-101 and Carbowax-20M, using theoretical molecular descriptors derived from DRAGON Software and validating the results in the state approached graphically by Probability plot of the error and approached tests statistics of Anderson-Darling, in finished by the confidence interval thanks to robustness concept to check if errors distribution is really approximate.
Highlights
Since the 1970 the environment term is used to indicate the global Ecologic context, i.e., the whole of the conditions physical, chemical, biological climatic and geographic conditions, in which are developed living conditions and humans being in particular
We propose non parametric method Least Absolute Deviation (LAD) to detect the influential observations in comparison with least squares method
The criterion for identifying a compound as an outlier is that compound is diministed by three or more of six standard statistical tests used to detect outliers in regression analysis
Summary
Since the 1970 the environment term is used to indicate the global Ecologic context, i.e., the whole of the conditions physical, chemical, biological climatic and geographic conditions, in which are developed living conditions and humans being in particular. The volatile heterocyclic constitute a significant family of odorous molecules, interesting in the field of chemistry of the flavours and the odor can be regarded as a local pollution and a limited harmful effect to the bordering population of the potential sources. They represent more than one quarter of the 5 000 volatile compounds characterized up to now in our food. Stanton and Jurs (1989), have used QSRR methodology to develop Models to link structural features of 107 pyrazines differently substituted, to their retention indices obtained up on two different polarities columns (OV-101 and Carbowax-20M).
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