Therminfo

Therminfo

ThermInfo (Collecting, Retrieving, and Estimating Reliable Thermochemical Data) is a cheminformatics system designed and built with two main objectives in mind: collecting and retrieving critically evaluated thermochemical values, and estimating new data.

In its present version, by using chemically intelligent software, ThermInfo allows to retrieve the value of a thermochemical property, such as a gas-phase standard enthalpy of formation, by inputting, for example, the molecular structure or the name of a compound. The same inputs can also be used to estimate data (this feature is presently restricted to non-polycyclic hydrocarbons).

Future versions of ThermInfo will cover a wide range of (long-lived and transient) organic, inorganic, and organometallic molecules in the gas- and in condensed-phases. A variety of empirical methods, selected on the basis of their reliability to predict data, will be included. New estimation procedures, based on structure-energetics relationships and machine learning methods will be searched for.

ThermInfo involves a partnership between the Molecular Energetics Group of CQB (Centro de Química e Bioquímica) and LaSIGE (Large-Scale Informatics Systems Laboratory). The chemistry team has considerable expertise on a variety of experimental thermochemical techniques, on assessing thermochemical data, and on the development of prediction methods. The informatics team has extensive experience in web systems development, in particular biomolecular databases.