Proposal to define data names for atomic analysis information
- To: Distribution list of the IUCr COMCIFS Core Dictionary Maintenance Group<coredmg@iucr.org>
- Subject: Proposal to define data names for atomic analysis information
- From: James H via coreDMG <coredmg@iucr.org>
- Date: Tue, 4 Oct 2022 12:43:41 +1100
- Cc: James H <jamesrhester@gmail.com>
Given the desire to allow general details of techniques to
be included, we will need one or more separate categories. One
alternative is to bundle all details of techniques into a general
purpose category, in the example below it is ATOM_ANALYTICAL_TECHNIQUE
Here is an example of how this would appear in the CIF file (adapted from above):
data_block1
loop_
_atom_analytical.id
_atom_analytical.atom_type
_atom_analytical.chemical_species
_atom_analytical.analytical_mass_percent
_atom_analytical.chemical_species_mass_percent
_atom_analytical.technique_id #<- refers to an _atom_analytical_technique.id
1 Si SiO2 ? 22.7 XRF
2 Al Al2O3 ? 27.4 XRF
3 Ti TiO2 ? 2.7 XRF
4 Si . 10.5 . ICP
5 Si Si 11.7 11.7 EDS
loop_
_atom_analytical_technique.id #<- this could be a run id if more than one performed
_atom_analytical_technique.type #XRF/ICP/EDS etc.
_atom_analytical_technique.special_details
XRF XRF
;
The loss on ignition at 1000 °C was 12.4 wt%
;
#...
The other alternative, and the one most conducive to expansion in the future, is to define categories for each analytical technique. These can remain largely empty until others want to fill them in. So the above would become:
loop_
_atom_analytical.id
_atom_analytical.atom_type
_atom_analytical.chemical_species
_atom_analytical.analytical_mass_percent
_atom_analytical.chemical_species_mass_percent
_atom_analytical.technique_type
1 Si SiO2 ? 22.7 XRF
2 Al Al2O3 ? 27.4 XRF
3 Ti TiO2 ? 2.7 XRF
4 Si . 10.5 . ICP
5 Si Si 11.7 11.7 EDS
_atom_analytical_XRF.mass_loss_percent 12.4
_atom_analytical_XRF.ignition_temperature 1000
Of these I strongly prefer the second as it ensures that the minimum amount of information is hidden in machine-opaque text.
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