Prediction of Ultraviolet Spectral Absorbance Using Quantitative Structure-Property Relationships

High performance liquid chromatography (HPLC) with ultraviolet (UV) 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 (QSPR) approach. A seven-descriptor linear correlation with a squared correlation coefficient (R2 ) of 0.815 is reported for a 

• Type: Journal
• Year: 2002
• Where: JCISD
• Authors: William L. Fitch, Malcolm McGregor, Alan R. Katritzky, Andre Lomaka, Ruslan Petrukhin, Mati Karelson
• Keywords: Integrated Uv Absorbance, JCISD 2002, Organic Chemistry, Seven-descriptor Linear Correlation