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table_chemicals.md

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Table: chemicals

Description: Table of metadata about chemical samples reported in the ThermoML file <Sample> section (see below). When thinking about chemical samples it is useful to regard them as 'instances' of a chemical substance, that is the chemical substance is an abstract representation and the chemical instances are what are physically tested/used in a laboratory.

'Sample' section in the ThermoML Schema

ThermoML Schema

Example data of a 'Sample' in the 'Compound' section of a ThermoML file

ThermoML Example

MySQL 'compounds' table structure

MySQL_Structure

MySQL Fields

  • id: chemicals primary key (auto-generated and unique)
  • file_id: foreign key (files table) of the file this chemical is part of
  • orgnum: the assigned user organization number, from the original reference
  • substance_id: foreign key (substances table) of the compound this chemical is a sample of
  • sourcetype: where the sample came from (see options below in the ThermoML schema)
  • updated: datetime last updated

Comments

Purity information for chemical samples is stored in the purifcationsteps table as the purification process can contain 1 to n purification steps. Each step references an entry in the chemicals table.