Evaluation of the effectiveness of chemical reaction conditions

The paper considers the problem of evaluating the effectiveness of chemical reaction conditions taking into account such factors as the presence of impurities, the cost of catalysts, and some other factors affecting the cost of a technological process. In order to evaluate the effectiveness of a chemical reaction, this paper proposes first to independently evaluate the effectiveness of each factor involved in a reaction, and then build a summary estimate that takes into account the effectiveness of each factor. Since the nature of factors is different, the authors introduce the concept of bonuses awarded to each factor in order to be able to compare the influence of factors. Bonuses are awarded for receiving the main product, as well as for minimizing a by-product. Using the example of such factors as pressure and temperature that affect the reaction condition, the paper shows the expediency of introducing a concept of “soft condition”. A soft condition value is a value at which the costs of its implementation are minimal. Taking into account these assumptions, the evaluation of the effectiveness of each factor is constructed as a fuzzy measure of efficiency – a monotone function with values from the interval [0,1]. One of the approaches for assessing the significance of a particular factor is based on the possibility of using data mining methods. This method assumes the possibility of accumulating a sufficiently rep-resentative database. The total efficiency score is constructed as a weighted sum of the estimates of each factor. The accuracy of the proposed approach was verified on the real experiment data while recording both factors affecting the course of the chemical reaction and the amount of target and by-product ob-tained as a result of the reaction.