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Table: substances

Description: Table of metadata about the (chemical) substances under study. This table contains only the general descriptive metadata about a substance that is found in the <Compound> section of a ThermoML file (see below). Data about the sample of chemical substance is found in the samples table.

Additionally, chemical identifiers for substances are stored in a separate, identifiers table which is more efficient for storing data as adding fields for each different descriptor type often leads to a significant overhead of empty fields.

'Compound' section in the ThermoML Schema

ThermoML Schema

Example data of a 'Compound' section of a ThermoML file

ThermoML Example

MySQL '?' table structure

MySQL Structure

MySQL Fields

  • id: substances primary key (auto-generated and unique)
  • name: the name of the chemical substance (not necessarily the IUPAC name)
  • type: classification of the substance at the broadest level (from ClassyFire)
  • subtype: subclassification of the chemical substance (from ClassyFire)
  • formula: the molecular formula of the chemical substance
  • mw: the molecular weight of the chemical substance
  • mwsrc: the source of the molecular weight data
  • inchikey: the IUPAC InChIKey of the chemical substance
  • files: the number of ThermoML files that references this substance
  • systems: the number of systems this substance is part of in this dataset
  • updated: datetime last updated