PrIMe Chemical species data records include species name(s), formula, and chemical composition, and, when known, commonly used identifiers as CAS Registry number and InChI structure string.
Species composition in PrIMe can be represented in several ways, as the available information, needs in different
fields of science and different applications may demand. For example:
Chemical species records are designated by primeID identifier "s", followed by a unique 8-digit sequence; for example: s00001234.
Each species record may contain the "preferredKey", the entry that is a short, custom reference to the species. The prefered key does not necessarily uniquely identify the species, but rather serves as a clue to species identity when species is referred to in a chemical reaction, experiment, or some other PrIMe data record. For example preferred key for the species with primeID s00009089 is "CH3". Preffered key for species is assigned by the PrIMe Team.
Other properties, such as thermodynamic and transport properties, are separate data records and are stored in the corresponding species' data folder. Currently, the data records are: