document: Prediction of ultraviolet spectral absorbance using quantitative structure-property relationships High performance liquid chromatography -LRB- HPLC -RRB- with ultraviolet -LRB- UV -RRB- spectrophotometric detection is a common method for analyzing reaction products in organic chemistry . This procedure would benefit from a computational model for predicting the relative response of organic molecules . Models are now reported for the prediction of the integrated UV absorbance for a diverse set of organic compounds using a quantitative structure-property relationship -LRB- QSPR -RRB- approach . A seven-descriptor linear correlation with a squared correlation coefficient -LRB- R/sup 2 / -RRB- of 0.815 is reported for a data set of 521 . compounds . Using the sum of ZINDO oscillator strengths in the integration range as an additional descriptor allowed reduction in the number of descriptors producing a robust model for 460 compounds with five descriptors and a squared correlation coefficient 0.857 . The descriptors used in the models are discussed with respect to the physical nature of the UV absorption process
doc_bio_tags: O O O O O O O O O B I I I O O O O O O O O O O O O O O O O B I O B I O O O O O O O B I O O O B I O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O B I I O O O O O O O O O O O O O O O O O O O O O O B I I O O O O O O O O O O O O O O O O O O O O O O O O O O O B I I O O O O O O O O O O O O O O O O O O O O O