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Abstract book - Prof. Per Jensen, Ph.D. - Bergische Universität ...

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72 Poster session, D25MOGADOC - A Database with Experimental Structure Informationon Small MoleculesJürgen Vogt, Natalja Vogt, and Rainer RudertChemical Information Systems, University of Ulm, 89069 Ulm, Germany,juergen.vogt@uni-ulm.deVogt J.Vogt N.Rudert R.In order to facilitate the access to structural and structure-related properties of freemolecules the group Chemical Information Systems (formerly Section for Spectra andStructure Documentation) at the University of Ulm has compiled and criticallyevaluated for almost four decades the literature in the field of gas-phase electrondiffraction, microwave spectroscopy and molecular radio astronomy. On this basis theMOGADOC database (the acronym stands for Molecular Gas-phase Documentation)has been established. MOGADOC enables the user to trace literature• for gasphase electron diffraction back to 1930• for microwave spectroscopy back to 1945• and for molecular radio astronomy back to 1965.The hierarchically constructed database contains now over 36,500 bibliographicreferences for about 10,000 inorganic, organic and organometallic compounds including8,500 numerical datasets with bond lengths and angles. Among the compounds there isa series of simple biomolecules such as aminoacids (glycine, alanine, proline, etc.),nucleobases (uracil, thymine, adenine, etc.), carbohydrates (glyceraldehyde, dihydroxypropanone,etc.), alkaloids (caffeine, nicotine, etc.) etc..The retrieval features of the HTML-based database, which runs by means of standardWWW browsers, have been described elsewhere in detail [1]. An implemented Javabasedstructure editor enables the user to retrieve structural formulas and their fragments[2-3]. Moreover, a Java-based applet has been developed, which enables the user tovisualize interactively the molecular structures three-dimensionally [4].The project has been supported by the Dr. Barbara Mez-Starck Foundation.References:[1] J. Vogt and N. Vogt, Struct. Chem. 14 (2003) 137.[2] J. Vogt, N. Vogt, and R. Kramer, J. Chem. Inform. Comput. Sci. 43 (2003) 357.[3] J. Vogt and N. Vogt, J. Mol. Struct. 695 (2004) 237.[4] N. Vogt, E. Popov, R. Rudert, R. Kramer, and J. Vogt, J. Mol. Struct. 978 (2010)201.

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