Date: July 2022
The article is devoted to the problem of the introduction and use of information technologies in chem- ical research. The aim of the paper is to develop methods of automation and optimization of chemical research with the help of such tools as visualization of experiments, structural formulas, properties of the studied sub- stance. It is expected that the use of calculating tools, will help to simplify the selection of initial conditions and significantly reduce the time of the experiment, as on the basis of known properties of substances and conditions specified by the user, the system will give all the possible results, such as possibility or inability of the reaction, theoretical yield, etc., thus giving the user the opportunity to abandon unpromising options for the experiment at the planning stage. Another possible purpose of the information system is to analyze scien- tific sources of literature, various patents, and publications. To simplify the query and reduce the entry barrier it is proposed to use voice input. The realization of the information system is based on the paradigm of event- driven programming as a standard pattern in the design and creation of information systems with complex data structures. The main idea on which the information system is based is that information or knowledge is an object that lends itself to basic methods of working with data (aggregation, clustering, etc.). Based on the analysis of system requirements, a generic algorithm for construction of information systems has been for- mulated, which involves such significant steps as allocation of specific properties of the system, construction of a transition table, comparison with a sample, use of machine learning methods for self-improvement of the system, possibility of obtaining additional data, and data output in an end-user-friendly form.
Keywords:
- Chemical process automation
- Genetic algorithms
- User experience
- User interfaces
- Finite state machine
- Generative chemistry
- Predictive models.