PawelleL_CAD response_ J Chem Inf_Table S1

This set is composed of 65 independent variables and 1 dependent variable. The latter is Charged Aerosol Detector (CAD) response of fatty acids (C12-C18), measured under 25 different experimental conditions. The shown values of target variable are the cube-root transformed CAD responses. The independent variables are experimental factors (4 quantitative and 1 qualitative factors) and 61 molecular descriptors. Values of experimental factors were varied according to DoE (Face-Centered Central Composite Design). Molecular descriptors were calculated for optimized structures of given analytes using Dragon 6.0.7. software (Talete srl, Milan, Italy). Descriptors that were strongly correlated to the other descriptors (using a correlation coefficient │r│ &gt; 0.90), descriptors with constant values (RSD &lt; 5%), i.e. descriptors that were not available for all analytes were excluded from the initial pool of descriptors. This datset was developed for mixed Quantitative Structure - Property Relationship (QSPR) modeling. <br>