Solvation-weighted connectivity indices for GC retention prediction of polycyclic aromatic sulphur heterocycles.
Predicting the gas chromatographic retention indices (RIs) of sulphur-containing polycyclic aromatic hydrocarbons (S-PAHs) is challenging due to positional isomerism, which introduces subtle structural variations that are not well captured by conventional physicochemical descriptors or simple partitioning models. In th...