diff --git a/cif_pow.dic b/cif_pow.dic index 1709874..891cec4 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -11901,7 +11901,7 @@ save_PD_PROC_OVERALL _definition.id PD_PROC_OVERALL _definition.scope Category _definition.class Set - _definition.update 2025-04-18 + _definition.update 2025-06-19 _description.text ; This section contains overall information about the diffraction @@ -11913,6 +11913,65 @@ save_PD_PROC_OVERALL _name.object_id PD_PROC_OVERALL _category_key.name '_pd_proc_overall.diffractogram_id' + loop_ + _description_example.case + _description_example.detail +; + _pd_diffractogram.id PATTERN_42 + + _pd_proc.2theta_range_min 5.00 + _pd_proc.2theta_range_max 95.00 + _pd_proc.2theta_range_inc 0.02 + _pd_proc.number_of_points 4501 + + loop_ + _pd_data.point_id + _pd_proc.intensity_total + _pd_proc.intensity_total_su + 1 1234 23 + 2 1256 24 + #... +; +; + The processed diffractogram is in equally-spaced 2θ points, starting + at 5.00° 2θ, going up in steps of 0.02°, with the last data point at + 95.00° 2θ. In total, there are 4501 data points. +; +; + _pd_diffractogram.id PATTERN_43 + _pd_proc.info_datetime 2042-12-13T02:37:23Z + _pd_proc.info_data_reduction + ; + Background removed by spline fitting. Kɑ~2~ removed using + the built-in function. Pattern smoothed by Fourier methods. + Used AnalysisSoftware v15. + ; + _pd_proc.info_excluded_regions '30-31° due to quartz impurity.' + + loop_ + _pd_data.point_id + _pd_meas.2theta_scan + _pd_meas.counts_total + _pd_proc.intensity_net + _pd_proc.ls_weight + 1 10.02 1234 36.4 400 + 2 10.04 1354 35.1 403 + # ... + 999 29.98 2345 69.2 350 + 1000 30.00 2369 69.9 0 + # ... +; +; + The information here applies to the diffractogram with the id + 'PATTERN_43'. The data were processed at 2:37 h GMT on the 13th of + December 2042. The data were modified as described. The data between + 30 and 31° 2θ should be ignored, due to an impurity. + AnalysisSoftware v15 was used to carry out the processing. + + The as-measured data are given along with the processed intensities. + The excluded region is also given using _pd_proc.ls_weight. +; + save_ save_pd_proc.2theta_range_inc @@ -14183,9 +14242,10 @@ save_ disparate loop; they cannot be assigned values independently. Added examples to PD_CALC_OVERALL, PD_CALIB_INCIDENT_INTENSITY, PD_CHAR, - PD_DIFFRACTOGRAM, PD_MEAS_OVERALL, PD_PEAK, _pd_phase.id, PD_PHASE_MASSS, - PD_PREP, PD_PROC_LS, PD_QPA_CALIB_FACTOR, PD_QPA_INTENSITY_FACTOR, - PD_INSTR, PD_QPA_INTERNAL_STD, PD_SPEC. + PD_DIFFRACTOGRAM, PD_INSTR, PD_MEAS_OVERALL, PD_PEAK, _pd_phase.id, + PD_PHASE_MASSS, PD_PREP, PD_PROC_LS, PD_PROC_OVERALL, + PD_QPA_CALIB_FACTOR, PD_QPA_CALIB_FACTOR, PD_QPA_INTENSITY_FACTOR, + PD_QPA_INTERNAL_STD, PD_SPEC. Add _pd_peak.overall_id.