QSPR modeling of UV absorption intensities
Literature UV absorption intensities at 260 nm and 25 degrees C in water of a diverse set of 805 organic compounds when analyzed by CODESSA Pro software using an initial pool of 800 + descriptors provide a significant QSPR correlation (R-2 = 0.692). Concurrently, a neural networks approach was used to develop a corresponding nonlinear model. The descriptors appearing in these models are discussed with respect to the physical nature of the UV absorption phenomenon.
qspr modeling neural networks bmlr hplc uv intensities