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À propos de : Prediction of Ultraviolet Spectral Absorbance Using Quantitative Structure−PropertyRelationships        

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  • Prediction of Ultraviolet Spectral Absorbance Using Quantitative Structure−PropertyRelationships
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  • High performance liquid chromatography (HPLC) with ultraviolet (UV) spectrophotometric detection is acommon method for analyzing reaction products in organic chemistry. This procedure would benefit froma computational model for predicting the relative response of organic molecules. Models are now reportedfor the prediction of the integrated UV absorbance for a diverse set of organic compounds using a quantitativestructure−property relationship (QSPR) approach. A seven-descriptor linear correlation with a squaredcorrelation coefficient (R2) of 0.815 is reported for a data set of 521 compounds. Using the sum of ZINDOoscillator strengths in the integration range as an additional descriptor allowed reduction in the number ofdescriptors producing a robust model for 460 compounds with five descriptors and a squared correlationcoefficient 0.857. The descriptors used in the models are discussed with respect to the physical nature ofthe UV absorption process.
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