A Chemical Database as a Collection of Databases: a GUI MATLAB-Based Model

Joseph Dubrovkin, Western Galilee College, Zichron Yakov, Israel (dubrovkin@013.net.il)

Accumulating information flows is a differentiation process that manifests in an ever-increasing number of unique, often heterogeneous areas of knowledge. In parallel, the integration of information flows is due to the emergence of new scientific disciplines and directions at the junction of existing ones, the creation of general approaches, and the discovery of universal patterns.

These considerations dictate a general approach to creating databases as a permanently developing set of interconnected, highly specialized objects with a continuous acquisition of new information and correcting outdated data.

The main challenges of solving this problem are collecting reliable data in each database according to some classification method and data presentation in some standard format. The well-established classification methods of the chemical compounds simplify the problem.

 Building such a database as a collection of databases requires the joint efforts of highly integrated and interactive research teams. Application of the existing universal software tools ("black boxes") to this goal is not transparent to the chemical audience.   

We demonstrate a general approach to creating a model of the elementary unit of the chemical database management system using a MATLAB-based Graphic User Interface (GUI).

The core of the database is an XML file in which nodes are the molecule names. The subnodes include the properties of the molecules and the paths to the computer folders, which store the molecular structures, digital spectral data (in vector and compressed matrix form [Dubrovkin, J. (2022). Appl. Spectr., 76(2), 369-378]), description of the spectral measurements, and interpretation of spectra. The subnode information can be easily updated. The insertion of new UI controls allows displaying additional information using the URL of external databases. Savitzky-Goley smoothing and differentiation illustrate data processing easily extended to other digital techniques. Build-in queries allow for performing simple data analytics procedures.

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Short Biography of Presenting Author

Joseph Dubrovkin gained a 2^nd degree in Automatics from the Aviation Institute, Russia, in 1968, and Doctoral degrees in Technical Sciences ("Optics") and Physics and Mathematics ("Analytical Chemistry") from Leningrad (Saint Petersburg) State University, Russia, in 1979 and 1989 respectively. He was a Lecturer at the Aviation Institute and the Pharmaceutical Institute, Russia, and Western Galilee College (former department of Bar-Ilan University), Israel, before retiring.