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examples PD_PEAK #206

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Merged
rowlesmr merged 1 commit into from
Jun 23, 2025
Merged

examples PD_PEAK #206

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59 changes: 55 additions & 4 deletions cif_pow.dic
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Original file line number Diff line number Diff line change
Expand Up @@ -8426,7 +8426,7 @@ save_PD_PEAK
_definition.id PD_PEAK
_definition.scope Category
_definition.class Loop
_definition.update 2023-06-10
_definition.update 2025-06-19
_description.text
;
This section contains peak information extracted from the
Expand All @@ -8447,6 +8447,58 @@ save_PD_PEAK
'_pd_peak.diffractogram_id'
'_pd_peak.id'

loop_
_description_example.case
_description_example.detail
;
loop_
_pd_peak.id
_pd_peak.2theta_centroid
_pd_peak.width_2theta
_pd_peak.intensity
_pd_peak.intensity_su
A 12.35 0.26 1023 7
B 24.74 0.56 2318 15
C 37.79 0.61 506 2
;
;
The details of three peaks are given. Their peak position is given as
the position of the peak centroid (eg 12.35° 2θ), and the
width is the full-width at half-maximum (eg 0.26° 2θ). The peak
intensity is given as the peak area with an associated standard
uncertainty (eg 1023 ± 7).
;
;
loop_
_diffrn_radiation_wavelength.id
_diffrn_radiation_wavelength.value
_diffrn_radiation_wavelength.wt
1 1.534753 0.0159
2 1.540596 0.5691
3 1.541058 0.0762
4 1.544410 0.2517
5 1.544721 0.0871

loop_
_pd_peak.id
_pd_peak.d_spacing
_pd_peak.pk_height
_pd_peak.pk_height_su
_pd_peak.wavelength_id
a 6.25 10432 132 2
b 3.17 8973 87 2
c 1.25 25632 167 2
;
;
The details of three peaks are given. Their peak position is given as
the position of the peak in angstroms (eg 6.25 Å). The peak intensity
is given as the peak height with an associated standard uncertainty
(eg 10432 ± 132). The particular wavelength used to calculate the
d-spacing from the data's original 2θ results is given in the final
column, which corresponds to 1.540596 Å, as given in the top-most
loop.
;

save_

save_pd_peak.2theta_centroid
Expand Down Expand Up @@ -13025,10 +13077,9 @@ 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.
_pd_diffractogram.id, PD_PEAK, PD_PHASE_MASS, PD_PROC_LS,
PD_QPA_CALIB_FACTOR, PD_SPEC.

PD_CALIB_WAVELENGTH removed. _diffrn_radiation_wavelength.phase_id
and _diffrn_radiation_wavelength.diffractogram_id added to record
Expand Down