Identification and labeling of pure compounds
|ChemRange search is targeting pure compounds and combined systems thereof. Pure compounds occur in the result list by name, compositional formula and, if available, CAS Registry Number.|
The ThermoML schema provides tags for the representation of a compound's molecular structure via InChI and SMILES linear notations. To this point, we have not seen its use in any file of the ThermoML Archive. Independently, we are building our own annotation library of ThermoML compound entries, employing the SMILES and CurlySMILES language, to be able to better organize compound- and structure-related data and to compare entries when deviating chemical identifiers are used for structurally identical compounds.