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add another diffractogram.id example #232

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Merged
rowlesmr merged 2 commits into from
Jun 26, 2025
Merged

add another diffractogram.id example #232

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6b5726f
add diffractogram.id example
rowlesmr Jun 24, 2025
0b771e4
fix whitespace in identifiers
rowlesmr Jun 26, 2025
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71 changes: 65 additions & 6 deletions cif_pow.dic
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Original file line number Diff line number Diff line change
Expand Up @@ -6187,13 +6187,16 @@ save_PD_DIFFRACTOGRAM
_name.category_id PD_GROUP
_name.object_id PD_DIFFRACTOGRAM
_category_key.name '_pd_diffractogram.id'
_description_example.case

loop_
_description_example.case
_description_example.detail
;
_diffrn.id 'high temperature iron ore'
_diffrn.id highTemp
_diffrn.ambient_temperature 1273
_diffrn.ambient_pressure 101.3

_pd_instr.id "Lab machine 1"
_pd_instr.id Lab1
_pd_instr.geometry Bragg-Brentano
_pd_instr.detector_circle_radius 117.5

Expand All @@ -6203,8 +6206,8 @@ save_PD_DIFFRACTOGRAM
_pd_spec.mount_mode reflection

_pd_diffractogram.id 5d30dab0-3840-48e6-9dbd-3ea09c67217f
_pd_diffractogram.diffrn_id "high temperature iron ore"
_pd_diffractogram.instr_id "Lab machine 1"
_pd_diffractogram.diffrn_id highTemp
_pd_diffractogram.instr_id Lab1
_pd_diffractogram.spec_id ABC123_03

loop_
Expand All @@ -6219,7 +6222,6 @@ save_PD_DIFFRACTOGRAM
5.10 41.877 0.0452 26.606346 26.606346
#...
;
_description_example.detail
;
A set of diffraction conditions, instrument settings, and specimen
information, are detailed with their respective id values.
Expand All @@ -6228,6 +6230,63 @@ save_PD_DIFFRACTOGRAM
through the relevant _pd_diffractogram.* data names. This says that
the diffractogram was collected under those conditions, with that
instrument, and that specimen.

It is not sufficient, for machine-readability, that the _diffrn.id,
_pd_instr.id, and _pd_spec.id are given in the same block; they must
be explicitly set through _pd_diffractogram.diffrn_id,
_pd_diffractogram.instr_id, and _pd_diffractogram.spec_id.
;
;
data_diffrn_info
_audit_dataset.id 09248943-e359-49d2-8d9f-800d6eca3b6d

_diffrn.id highTemp
_diffrn.ambient_temperature 1273
_diffrn.ambient_pressure 101.3

data_instr_info
_audit_dataset.id 09248943-e359-49d2-8d9f-800d6eca3b6d

_pd_instr.id Lab1
_pd_instr.geometry Bragg-Brentano
_pd_instr.detector_circle_radius 117.5

data_spec_info
_audit_dataset.id 09248943-e359-49d2-8d9f-800d6eca3b6d

_pd_spec.id ABC123_03
_pd_spec.prep_id ABC123_main
_pd_spec.description 'Iron ore from FeOre Inc. ID number ABC123'
_pd_spec.mount_mode reflection

data_diffract_info
_audit_dataset.id 09248943-e359-49d2-8d9f-800d6eca3b6d

_pd_diffractogram.id 5d30dab0-3840-48e6-9dbd-3ea09c67217f
_pd_diffractogram.diffrn_id highTemp
_pd_diffractogram.instr_id Lab1
_pd_diffractogram.spec_id ABC123_03

loop_
_pd_meas.2theta_scan
_pd_proc.intensity_total
_pd_proc.ls_weight
_pd_calc.intensity_total
_pd_proc.intensity_bkg_calc
5.01 43.364 0.0402 25.994961 25.994961
5.04 38.007 0.0505 26.200290 26.200290
5.07 38.318 0.0465 26.404083 26.404083
5.10 41.877 0.0452 26.606346 26.606346
#...
;
;
A functionally identical data set as to the first example.
The _audit_dataset.id asserts that all data blocks are to
be interpreted as one entity. Within that scope, the use of
_pd_diffractogram.diffrn_id, _pd_diffractogram.instr_id, and
_pd_diffractogram.spec_id link those diffraction conditions,
instrument, and specimen details in the same manner as in the
first example.
;

save_
Expand Down