Publication Details (including relevant citation information):
EnviroInfo 2007 21st International Conference on Informatics for Environmental Protection September 12-14, 2007, Warsaw, Poland. Pages 71 to 78 in Volume 1: Plenary session papers. Shaker Verlag GmbH, D-52018 Aachen, 2007.
This paper emphasises the request-to-target precision achieved by applying the Document Object Model (DOM) guided matching while inspecting ThermoML-structured files. Such a precision cannot be obtained by text-based search-key matching since the chemical and environmental literature in general does not confine to unique, unambiguous terms, neither for chemical names nor for terms of properties and their associated units. The DOM-based granularity and annotation of the chemical information in the ThermoML Archive efficiently supports the design of software for customer specified applications such as screening and selective data extraction. As an example, we evaluate a published atom additivity method for the estimation of molecular polarisability, a critical molcular descriptor in ecotoxicological modelling, by extracting from the archive new experimental mass density and refractive index data not used in the original development of that method.
We forecast that the ThermoML Archive will not just serve as an outstanding source for chemical properties and risk assessment but will support eco-integrated chemical design and thus advance future strategies in sustainable chemistry.
Address (URL): http://www.axeleratio.com/axel/enviroinfo2007paper.pdf