Proposal to define data names for atomic analysis information

[Peter Murray-Rust]

I also strongly support the second. I have done a lot of NLP on chemical
text and it's never 100%. The relationships ("at") are particularly
difficult.


On Tue, 4 Oct 2022, 02:44 James H via coreDMG, <coredmg at iucr.org> wrote:

> Dear Core CIF dictionary maintenance group:
>
> A proposal has been developed by some powder people to include results of
> sample analysis for atomic content in CIF files. It seems to me that this
> is more general than just powder, so I have transferred to proposal to the
> CIF core dictionary issues list. Please read through
> https://github.com/COMCIFS/cif_core/issues/304 and add your comments
> there or here. For reference, the final comment on that issue, which gives
> the flavour of the proposal, is reproduced below.
>
> best wishes,
> James.
> =================================
>
> 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.
> --
> T +61 (02) 9717 9907
> F +61 (02) 9717 3145
> M +61 (04) 0249 4148
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