By Jan Michael Czermak (auth.), Dr. Clemens Jochum, Dr. Martin G. Hicks, Dr. Josef Sunkel (eds.)
For greater than a hundred years the Beilstein instruction manual has been publishing checked and evaluated info on natural compounds. It has develop into the main reference publication for the chemical and actual houses of natural com kilos. The prediction of those actual houses was once the topic of the Beilstein workshop. the facility to foretell actual homes is for a number of purposes of serious curiosity to the Beilstein Institute. it really is of fundamental value with the intention to fee the abstracted information for accuracy and to cast off basic errors like typing mistakes. shortly all of the paintings even if manuscript writing or evaluate of knowledge is performed manually. this is often very time eating, with the access of Beilstein into digital information amassing and ebook, the chance for automatic consistency checking has develop into to be had. opposite to trust, whilst one examines the Beilstein guide or Chemical Abstracts there's a dearth of chemical details. There are a superb many compounds yet few are good outlined leading to huge gaps within the details to be had to the chemist. those details gaps might be crammed by utilizing algorithmic the way to estimate the houses of curiosity. a huge query to reply to is "What is the chemist's response to expected data?" Will he settle for it to be used, inside limits outlined through the strategy, or will it's unacceptable and for this reason damaging for the knowledge base. in spite of the fact that if you'll partially fill gaps within the facts base the rise within the strength of the hunt strategies will be marked.
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Additional resources for Physical Property Prediction in Organic Chemistry: Proceedings of the Beilstein Workshop, 16–20th May, 1988, Schloss Korb, Italy
C. Jochum M. G. Hicks J. ) Physical Property Prediction in Organic Chemistry © Springer-Verlag Berlin Heidelberg 1988 40 Disposition: 1. Introduction 2. 3 Some Illustrative Examples 3. 5 Special Purpose Software 4. Future Developments and Requirements 5. Appendix: Examples 1. Introduction Beilstein's handbook contains the largest collection of critically reviewed data of organic compounds covering information like: constitution and configuration, occurrence, isolation from natural products, production, modes of formation and purification, structure and energy data of the compound, physical properties, physical properties of multi-component systems, chemical behaviour, characterization and analysis, salts and derivatives.
Louis, MO 63198, private communication. 9. MedChem Project, Chemistry Department, Pomona college, Claremont, CA 91711. 10. P. J. Hansen and P. C. Jurs, Anal. , 59, 2322-2327 (1987) • 11. R. C. Reid, J. M. Prausnitz, and T. K. , MCGraw-Hill, New York (1977). 12. D. W. Bigwood, S. R. Heller, W. R. Wolf, A. Schubert, and J. M. Holden, Anal. Chim. Acta, 200, 411-419 (1987). Numeric Features of the Beilstein Database on STN Andreas Barth FIZ Karlsruhe, 7514 Eggenstein-Leopoldshafen, Federal Republic of Germany Abstract: Beilstein's handbook of organic chemistry is currently implemented as a database on STN, starting with the first part containing the heterocyclic substances.
If the entries in the boiling point field are given in two different units, like degree Celsius (OC) and Kelvin (K), the following numeric range search => SEARCH 100 - 150/BP yields substances with a boiling point in degree Celsius in the specified range in one file and in Kelvin in the other. The consequence is a disjoint set of answers. In general, numeric databases are quite small and the number of substances that are covered is very limited. Thus, it is often necessary to search in more than one file and the problem of default units may accur quite often.