Computing the correlation between catalyst composition and its performance in the catalysed process

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• 作者：Martin Hole艌a^a ; ^b ; ^{martin.holena@catalysis.de} ; Norbert Steinfeldt^a ; Manfred Baerns^c ; David &Scaron ; tefka^b
• 关键词：Catalysed process ; Catalyst performance ; Correlation measures ; Estimating correlation value ; Analysis of variance ; Regression trees
• 刊名：Computers and Chemical Engineering
• 出版年：2012
• 期刊代码：35_00981354
• 类别：et
• 出版时间：10 August, 2012
• 卷：43
• 期：Complete
• 页码：55-67
• 文件大小：1409 K

摘要

The methodology for computing correlations between continuous descriptors of catalytic materials and their performance in the catalysed process is addressed. Continuous descriptors are typically molar fractions of individual components of the catalyst, whereas the performance is represented most frequently by yield or selectivity of reaction products or conversion of key feed components. Measures of various kinds of correlation are recalled, and their descriptor-wise application to catalytic data for computing correlations between the composition and performance of catalysts is presented. The paper also compares the application of correlation measures to catalytic data on the one hand with the analysis of variance, on the other hand with the application of regression trees. As a case study, the presented approaches are applied to data from high-temperature synthesis of hydrocyanic acid.