Identification of multi-component systems
|ChemRange search is targeting pure compounds and multi-components systems. The latter include binary and ternary mixtures. Their components (also|
called constituents) are listed in result entries
in the same way as pure compoundsare: by name,
compositional formula and, if available,
CAS Registry Number.
As mentioned for pure compounds, the current ThermoML Archive does not utilize structural encoding, although tags therefore have been specified in the ThermoML schema. We are building our own annotation library of ThermoML compound entries, employing the SMILES and CurlySMILES language, to be able to structurally organize data and to model compound and mixture properties based on molecular structure and similarity.