Chemical Species Searching

The ESTEST Advanced Search has the option to search by chemical species in the atomsets of simulations. This is not a chemical formula search, in particular it differs in that

  • The order of the input does not matter, i.e. "C1H4" is equivalent to "H4C1"
  • (At least for now), the relative quantities of all species must be explicitly input, i.e. "C1H4" vs "CH4"

Chemical Species Match Criteria

The criteria for chemical species searching are set by the following options

  • "Match chemical quantities", by default the number of atoms are strictly matched to the query input. For example "C1H4" will match atomsets containing 1 carbon and 4 hydrogen atoms. If this option is un-checked, then any number of atoms greater than or equal to the quantity specified is accepted from the atomset. This means that the query input "C1H1" will match documents with any number of carbon atoms and/or any number of hydrogen atoms.
  • "Any species", specifies that any chemical species may be matched. For example if the query is "H11C10O2" then it will match any document atomset with greater than or equal to 11 hydrogen, 10 carbon, or 2 oxygen atoms.
  • "Including species", specifies that the atomset should include all of the chemical species input but may also include other species in any quantity. For example, "H11C10O2" will match to "H11C10O2N7".
  • "Only species", specifies that only the chemical species input are to be matched and atomsets with any other species are to be rejected. Note that this option in conjunction with "Match chemical quantities" provides an exact match to the input. That is "C1H4" or "H4C1" will likely match methane monomer simulations.

Internal Query Format

The convention of using chemical species symbols is supported only for convenience. The internal format of all chemical species queries is a comma separated list of element (name:quantity) pairs. For example, "C1H4" is actually represented by "carbon:1,hydrogen:4".

Last modified 7 years ago Last modified on 07/20/11 15:11:45