diff --git a/cif_pow.dic b/cif_pow.dic index 1d73eb5..aaeb429 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -12371,6 +12371,59 @@ save_PD_QPA_INTENSITY_FACTOR '_pd_qpa_intensity_factor.diffractogram_id' '_pd_qpa_intensity_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 + some PHASE_C) 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/Ic algorithm detailed in + _pd_qpa_overall.method. + + As we are looping data names linked to _pd_phase.id, the _audit.schema + is set to Custom. +; + save_ save_pd_qpa_intensity_factor.diffractogram_id @@ -13771,9 +13824,9 @@ save_ disparate loop; they cannot be assigned values independently. Added examples to PD_CALC_OVERALL, PD_CALIB_INCIDENT_INTENSITY, PD_CHAR, - PD_DIFFRACTOGRAM, PD_INSTR, PD_MEAS_OVERALL, PD_PEAK, _pd_phase.id, - PD_PHASE_MASSS, PD_PREP, PD_PROC_LS, PD_QPA_CALIB_FACTOR, - PD_QPA_INTERNAL_STD, PD_SPEC. + 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. Add _pd_peak.overall_id.