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59 changes: 58 additions & 1 deletion cif_pow.dic
Original file line number Diff line number Diff line change
Expand Up @@ -11156,7 +11156,7 @@ save_PD_QPA_CALIB_FACTOR
_definition.id PD_QPA_CALIB_FACTOR
_definition.scope Category
_definition.class Set
_definition.update 2023-01-15
_definition.update 2025-06-19
_description.text
;
This category gives the value of the calibration constant by which the
Expand All @@ -11172,6 +11172,61 @@ save_PD_QPA_CALIB_FACTOR
_name.object_id PD_QPA_CALIB_FACTOR
_category_key.name '_pd_qpa_calib_factor.phase_id'

_description_example.case
;
data_phase_A
_pd_phase.id PHASE_A
_pd_qpa_calib_factor.I_over_Ic 3.26

data_phase_B
_pd_phase.id PHASE_B
_pd_qpa_calib_factor.I_over_Ic 4.79

data_phase_C
_pd_phase.id PHASE_C
_pd_qpa_calib_factor.I_over_Ic 1.00

data_diffractogram_block
_audit.schema Custom
_pd_diffractogram.id UNKNOWN_DIFFRACTOGRAM

loop_
_pd_phase_mass.phase_id
_pd_phase_mass.percent
PHASE_A 52.02(15)
PHASE_B 17.90(15)
PHASE_C 30.08(14)

_pd_qpa_overall.method I/Ic

loop_
_pd_qpa_intensity_factor.phase_id
_pd_qpa_intensity_factor.value
PHASE_A 242.54(81)
PHASE_B 122.6(12)
PHASE_C 43.02(25)
;
_description_example.detail
;
A diffraction pattern containing three phases (PHASE_A, PHASE_B, and
PHASE_C) has been quantified using the I/Ic specialisation of the RIR
algorithm.

The I/Ic value for each of the phases is specified by the values of
_pd_qpa_calib_factor.I_over_Ic. The intensity factors to which each
of the I/Ic values are applied are given by the values of
_pd_qpa_intensity_factor.value.

The quantification values given by _pd_phase_mass.percent can now be
confirmed by following the I/Ic algorithm detailed in
_pd_qpa_overall.method.

As there are loops containing data names linked to key data names of
Set categories (_pd_phase_mass.phase_id and
_pd_qpa_intensity_factor.phase_id), the _audit.schema value for the
last block must take the value 'Custom'
;

save_

save_pd_qpa_calib_factor.absorption_diffraction
Expand Down Expand Up @@ -13057,6 +13112,8 @@ save_
clarify that identical values refer to the same data point in each
disparate loop; they cannot be assigned values independently.

Added example PD_QPA_CALIB_FACTOR

Added examples to PD_CALC_OVERALL, PD_CALIB_INCIDENT_INTENSITY, PD_CHAR,
_pd_diffractogram.id, PD_PHASE_MASS, PD_PROC_LS, PD_SPEC.
;