gems4/thermomatch

ThermoMatch is a graphical user interface (GUI) module for thermodynamic database management and consistency improvement (GUI). Intended for experts to build and maintain ThermoDataSets and database records in ThermoHub.

  • Uses basic create, read, update, and delete (CRUDS) operations for maintaining the ThermoHub database.
  • Uses universal GUI widgets that can work with all types of data defined in generic JSON schemas.
  • ThermoMatch is used for importing 3rd party thermodynamic databases from foreign format files (e.g. slop.dat, phreeqc, json, csv, etc.), and extending existing ones with new substances and reactions.
  • LMA (Law of Mass Action) reaction based style databases can be generated from substance based GEM (Gibbs Energy Minimization) style databases using the automatic reactions generator module.
  • Reactions can be combined into isocoulombic/isoelectric reactions, useful for extrapolating reaction properties at elevated temperatures when no or little experimental data is available.

ThermoMatch will perform thermodynamic dat consistency checks (local, mutual and global consistency)

Main data management operations: Querying – Editing – Importing – Exporting

  • Classical searches (e.g. find all aqueous substances containing Ca)
  • Graph traversals (e.g. find all substances taking part in a given “reactionset”)

Inserting data manually Editing of existing data (e.g. change values, add missing fields, create graph links) Automated data import (and export) from/to native or foreign formats