Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (09): 2111-2117.doi: 10.3866/PKU.WHXB20110831

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Decision Trees Combined with Feature Selection for the Rational Synthesis of Aluminophosphate AlPO4-5

HUO Wei-Feng, GAO Na, YAN Yan, LI Ji-Yang, YU Ji-Hong, XU Ru-Ren   

  1. State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, Jilin University, Changchun 130012, P. R. China
  • Received:2011-04-26 Revised:2011-06-09 Published:2011-08-26
  • Contact: LI Ji-Yang E-mail:lijiyang@jlu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20871051).

Abstract: The relationship between the synthetic features and the types of final product is critical for the rational synthesis of zeolite-type open-framework materials. In this paper, an AlPO4-5 prediction system based on C5.0 combined with a feature selection is proposed on the basis of the establishment of a database of AlPO syntheses. 26 synthetic parameters associated with gel composition, an organic amine template and a solvent were used as input to predict the formation of AlPO4-5. The effects of different synthetic parameters on the formation of AlPO4-5 were also studied. The performance of the method was evaluated using classification accuracy and a receiver operating characteristic (ROC) curve. The results show that the highest area under the ROC curve (90%) and the classification accuracy (88.18%) was obtained for the decision tree model that contains eight input features and some useful rules with high confidence degrees were extracted from the model. Among the various synthetic parameters the geometric size of the organic template, particularly the second longest distance of the template plays an important role in the formation of AlPO4-5.

Key words: Aluminophosphate, Rational synthesis, Data mining, Decision tree, Feature selection

MSC2000: 

  • O641