Extraction and Application of Environmentally Relevant Chemical Information from the ThermoML Archive
| dc.contributor.author | Drefahl, Axel | |
| dc.contributor.editor | Hryniewicz, Olgierd | |
| dc.contributor.editor | Studzinski, Jan | |
| dc.contributor.editor | Romaniuk, Maciej | |
| dc.date.accessioned | 2019-09-16T09:36:37Z | |
| dc.date.available | 2019-09-16T09:36:37Z | |
| dc.date.issued | 2007 | |
| dc.description.abstract | The ThermoML Archive supports an open-source approach to science. The XML-structured plain-text files in this archive provide thermodynamic data for chemical compounds and mixtures abstracted from recently published articles. We introduce a Web-based Property Viewer that displays all currently available property data for user-selected pure compounds. Extraction and transformation of ThermoML data using Python-based scripts and JavaScript is discussed. We demonstrate the general use of the Property Viewer and in particular discuss access to data on organic salts such as ionic liquids. The Property Viewer is an easy-to-use tool assisting comparison of “conventional” solvents and those labelled as “green”. The ThermoML Archive provides a rich source of data on multi-component systems. We demonstrate access to information on environmentally important (water + chemical) systems. 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 molecular 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. | de |
| dc.description.uri | http://enviroinfo.eu/sites/default/files/pdfs/vol116/0071.pdf | de |
| dc.identifier.uri | https://dl.gi.de/handle/20.500.12116/27674 | |
| dc.publisher | Shaker Verlag | |
| dc.relation.ispartof | Environmental Informatics and Systems Research | |
| dc.relation.ispartofseries | EnviroInfo | |
| dc.title | Extraction and Application of Environmentally Relevant Chemical Information from the ThermoML Archive | de |
| dc.type | Text/Conference Paper | |
| gi.citation.publisherPlace | Aachen | |
| gi.conference.date | 2007 | |
| gi.conference.location | Warschau | |
| gi.conference.sessiontitle | Knowledge and Information Management |