Multiple information contents derived from the chromatograms and their application to the modeling of quantitative profile-efficacy relationship

作者：Chen, Chao; Li, Shu-Xian; Wang, Shu-Mei; Liang, Sheng-Wang^*

来源：Analytica Chimica Acta, 2012, 713: 30-35.

DOI：10.1016/j.aca.2011.11.029

• Information theory
• Best-first search
• Quantitative profile-efficacy effect
• Herbal medicine
• Active fraction

Herbal medicine has been successfully applied in clinical therapeutics throughout the world. In this paper, various information contents in addition to a best-first search strategy are proposed for improving prediction quality of quantitative profile-efficacy relationship (QPER). As a demonstration, a QPER model was constructed to predict the blood-clotting time increasing effect of Naodesheng prescription, a widely used herbal medicine in China. Evaluated by both the self-consistency test and the rigorous jackknife test, the predictive accuracy was increased by feeding the model with the merged information contents compared to only with the common chromatographic peak areas. The confirmation experiment exhibited that the predicted blood-clotting time were well consistent with the observed values. Furthermore, it has not escaped from our notice that the important potential application of the current QPER model is to be extended to help search active fractions, which has attracted more and more attention in the re-developments of herbal medicines based on the active compounds.

• 单位
  广东医科大学; 广东药科大学