In article process of intellectual search and extraction of experimental data on chemical kinetics from open sources in the Internet is considered. Approach to the organization of the above-stated process which includes the sequence of the following stages is offered: forming of a computer corpus of documents electronic versions of scientific journals, as in open access, and commercial journals, development of a domain ontology for creation of the thesaurus, intellectual search and forming of the electronic corpus of bibliographic links, the intellectual analysis of bibliographic links on the basis of cluster analysis, downloading, conversion to a test format and document classification by a Bayesian neural network, extraction of data and their warehousing. The technologies developed by authors allow to work with English-language and Russian-language texts. The algorithm automatic classifications uses three methods of a clustering. Automatic classification of publications uses specially constructed three-level information basis which breaks sets of articles on the nature of contents. On the basis of the received splitting the case of electronic documents which contains experimental data on reaction activity of organic compounds in chemical reactions is under construction. The retrieved characteristics of chemical reactions remain in the developed database for further use.
The article presents a scientific service on the Internet "Bond Dissociation Energies of Organic Compounds Database". This web database contains experimental values of dissociation energies of homolytic bonds. The service is intended for use by a wide range of chemists, theorists and practitioners in the open access on the Internet. The paper provides a brief overview of the literature sources of the dissociation energies of bonds of organic molecules, which are calculated theoretically, measured experimentally and estimated from kinetic and thermochemical experimental data. Descriptions of experimental data sources, classes of organic compounds and calculation methods are given. The logical structure of the database and the description of the main fields of its tables are given. The architecture of the web database is presented. The main search form of the database interface is presented and examples of search results for a specific organic compound and a fragment of a chemical formula are given. For most compounds, the values of the bond dissociation energy are given at a temperature of 298.15 K, which is usually absent in most sources (taking into account temperature correlations). Currently, work is underway to analyze the published data taking into account the entropy effects.
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