We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Towards Machine Learning in Heterogeneous Catalysis—A Case Study of 2,4-Dinitrotoluene Hydrogenation.
- Authors
Jakab-Nácsa, Alexandra; Garami, Attila; Fiser, Béla; Farkas, László; Viskolcz, Béla
- Abstract
Utilization of multivariate data analysis in catalysis research has extraordinary importance. The aim of the MIRA21 (MIskolc RAnking 21) model is to characterize heterogeneous catalysts with bias-free quantifiable data from 15 different variables to standardize catalyst characterization and provide an easy tool to compare, rank, and classify catalysts. The present work introduces and mathematically validates the MIRA21 model by identifying fundamentals affecting catalyst comparison and provides support for catalyst design. Literature data of 2,4-dinitrotoluene hydrogenation catalysts for toluene diamine synthesis were analyzed by using the descriptor system of MIRA21. In this study, exploratory data analysis (EDA) has been used to understand the relationships between individual variables such as catalyst performance, reaction conditions, catalyst compositions, and sustainable parameters. The results will be applicable in catalyst design, and using machine learning tools will also be possible.
- Subjects
HETEROGENEOUS catalysis; MACHINE learning; CATALYST supports; HYDROGENATION; DIAMINES; NITRO compounds; HETEROGENEOUS catalysts; DESCRIPTOR systems
- Publication
International Journal of Molecular Sciences, 2023, Vol 24, Issue 14, p11461
- ISSN
1661-6596
- Publication type
Article
- DOI
10.3390/ijms241411461