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& computational linguistics

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Extracting property data of chemical compounds & mixtures
Reliable and well-described physicochemical property data are critical in molecular modeling, chemical engineering, environmental risk assessment and other fields. The ThermoML Archive is a valuable source for such data—offering open-access data abstractions based on peer-reviewed journal articles. The XML files of this continuously updated archive allow automatic inspection and thermodynamic modeling of the most-needed properties of chemical compounds and their mixtures as a function of temperature, pressure and concentration.

Our ChemRange portal allows property-driven search of ThermoML documents for compounds & mixtures

We develop and apply software to extract, correlate and estimate chemical properties based on molecular structure and thermodynamic concepts.