Structural Elucidation ☆

Structure elucidation in this article is focused on databases, expert systems and modeling techniques based on different spectroscopic methods. Data sets of spectroscopic data include information on chemical or physical properties of compounds, spectra, structures. The input of new data is usually standardized. Databases are connected with efficient search tools or expert systems. Validation of databases (determination of outliers and avoiding of duplications) is very important. Expert systems have built-in knowledge and inference engine for structural elucidation. Therefore are efficient and fast. Three examples of using of expert system for structure elucidation are presented.