search

COMCIFS / Powder_Dictionary

CIF definitions for powder diffraction
4 stars 4 forks source link

add category key _pd_peak_overall.id #115

Closed rowlesmr closed 1 year ago

rowlesmr commented 1 year ago

add category key _pd_peak_overall.id

jamesrhester commented 1 year ago

Just wondering what the explanation for this is? Are we expecting a variety of peak extraction special details? Perhaps an example of which categories might point to this data name would help.

rowlesmr commented 1 year ago

I'm just thinking that once you have more than one diffractogram, you can have more than one way of processing them to extract peaks. Mixing the fat and thin peaks of neutron and synchrotron could give you different conditions for getting peaks.

Also, if you're using peaks for PD_AMORPHOUS and PD_BACKGROUND, you may want to explain things. Unless you want to add PD_AMORPHOUS_OVERALL and PD_BACKGROUND_OVERALL, as well.

jamesrhester commented 1 year ago

Ok, would you mind adding child data names of _pd_peak_overall.id to those categories as part of the PR?