diff --git a/cif_pow.dic b/cif_pow.dic index ea23083..6c1b037 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -12125,7 +12125,7 @@ save_PD_QPA_INTERNAL_STD _definition.id PD_QPA_INTERNAL_STD _definition.scope Category _definition.class Set - _definition.update 2023-01-16 + _definition.update 2025-06-19 _description.text ; This category identifies the internal standard used for @@ -12161,6 +12161,56 @@ save_PD_QPA_INTERNAL_STD '_pd_qpa_internal_std.diffractogram_id' '_pd_qpa_internal_std.phase_id' + _description_example.case +; + _audit.schema Custom + _pd_diffractogram.id DIFFRACTOGRAM_1 + + loop_ + _pd_phase_mass.phase_id + _pd_phase_mass.absolute + _pd_phase_mass.absolute_su + PHASE_1 42.81 0.56 + PHASE_2 14.73 0.24 + NIST_ALUMINA_676A 24.76 0.28 + + _pd_qpa_internal_std.mass_percent 25.000 + _pd_qpa_internal_std.mass_percent_su 0.002 + _pd_qpa_internal_std.crystallinity_percent 99.02 + _pd_qpa_internal_std.crystallinity_percent_su 1.11 + _pd_qpa_internal_std.phase_id NIST_ALUMINA_676A + + _pd_qpa_overall.method ZMV +; + _description_example.detail +; + A diffraction pattern containing three phases (PHASE_1, PHASE_2, and + some NIST SRM676a) has been quantified using the ZMV algorithm after + Rietveld refinement. + + The diffraction pattern was collected from a specimen containing + 25.000 ± 0.002 wt% internal standard (i.e. 1 g added to 3 g of unknown + to make a specimen with total weight of 4 g). The internal standard is + known to be 99.02 ± 1.11 % crystalline, and so the reported value of + _pd_phase_mass.absolute for the standard is: + 25.000 * 0.9902 = 24.76 wt%. + + The weight fractions derived from the ZMV algorithm were then scaled as + + W~p~^absolute^ = W~p~^ZMV^ * (W~s~^known^ / W~s~^ZMV^) + + where W is the weight percentage, p is the phase, s is the standard + 'ZMV' is the weight fraction from the ZMV algorithm, and 'known' is the + known addition of standard (_pd_qpa_internal_std.mass_percent). These + are the values reported as _pd_phase_mass.absolute. Any difference + between the sum of the _pd_phase_mass.absolute values and 100 wt% can + be attributed to unanalysed or amorphous phases. + + The crystal structure of the internal standard is described by the + information linked to the _pd_phase.id data item with the value + 'NIST_ALUMINA_676A'. +; + save_ save_pd_qpa_internal_std.crystallinity_percent @@ -13385,9 +13435,9 @@ save_ 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_SPEC. + PD_PREP, PD_PROC_LS, PD_QPA_CALIB_FACTOR, PD_QPA_INTERNAL_STD, PD_SPEC. - Add _pd_peak.overall_id + Add _pd_peak.overall_id. Created _pd_calc.intensity_bkg and updated description of _pd_proc.intensity_bkg_calc. @@ -13400,5 +13450,5 @@ save_ _diffrn_radiation_wavelength.special_details added to record information about the wavelength. - Added _pd_meas_overall.step_count_time + Added _pd_meas_overall.step_count_time. ;