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51 changes: 51 additions & 0 deletions cif_pow.dic
Original file line number Diff line number Diff line change
Expand Up @@ -11513,6 +11513,55 @@ save_PD_QPA_INTENSITY_FACTOR
'_pd_qpa_intensity_factor.diffractogram_id'
'_pd_qpa_intensity_factor.phase_id'

_description_example.case
;
data_phase_1
_pd_phase.id PHASE_A
_pd_qpa_calib_factor.I_over_Ic 3.26

data_phase_2
_pd_phase.id PHASE_B
_pd_qpa_calib_factor.I_over_Ic 4.79

data_phase_3
_pd_phase.id PHASE_C
_pd_qpa_calib_factor.I_over_Ic 1.00

data_diffractogram_block
_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_1, PHASE_2, and
some NIST SRM646a) has been quantified using the I_over_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_over_Ic algorithm detailed in
_pd_qpa_overall.method.
;

save_

save_pd_qpa_intensity_factor.diffractogram_id
Expand Down Expand Up @@ -12830,4 +12879,6 @@ save_
Updated descriptions of data items linked to _pd_data.point_id to
clarify that identical values refer to the same data point in each
disparate loop; they cannot be assigned values independently.

Added example PD_QPA_INTENSITY_FACTOR
;