From fb97434b4585ff87291410fbf5560c1bb215ddb3 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Thu, 19 Jun 2025 23:09:20 +0800 Subject: [PATCH 1/2] example PD_QPA_CALIB_FACTOR --- cif_pow.dic | 53 ++++++++++++++++++++++++++++++++++++++++++++++++++++- 1 file changed, 52 insertions(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index 3399f86..8f319ca 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -10961,7 +10961,7 @@ save_PD_QPA_CALIB_FACTOR _definition.id PD_QPA_CALIB_FACTOR _definition.scope Category _definition.class Set - _definition.update 2023-01-15 + _definition.update 2025-06-19 _description.text ; This category gives the value of the calibration constant by which the @@ -10977,6 +10977,55 @@ save_PD_QPA_CALIB_FACTOR _name.object_id PD_QPA_CALIB_FACTOR _category_key.name '_pd_qpa_calib_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_calib_factor.absorption_diffraction @@ -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_CALIB_FACTOR ; From 9feea759fdd8c62f6e1548c5cc8ccf22bf3af745 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 20 Jun 2025 19:25:39 +0800 Subject: [PATCH 2/2] phase id consistency --- cif_pow.dic | 20 +++++++++++++------- 1 file changed, 13 insertions(+), 7 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index 8f319ca..396a300 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -10979,19 +10979,20 @@ save_PD_QPA_CALIB_FACTOR _description_example.case ; - data_phase_1 + data_phase_A _pd_phase.id PHASE_A _pd_qpa_calib_factor.I_over_Ic 3.26 - data_phase_2 + data_phase_B _pd_phase.id PHASE_B _pd_qpa_calib_factor.I_over_Ic 4.79 - data_phase_3 + 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_ @@ -11012,9 +11013,9 @@ save_PD_QPA_CALIB_FACTOR ; _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. + A diffraction pattern containing three phases (PHASE_A, PHASE_B, and + PHASE_C) has been quantified using the I/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 @@ -11022,8 +11023,13 @@ save_PD_QPA_CALIB_FACTOR _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 + confirmed by following the I/Ic algorithm detailed in _pd_qpa_overall.method. + + As there are loops containing data names linked to key data names of + Set categories (_pd_phase_mass.phase_id and + _pd_qpa_intensity_factor.phase_id), the _audit.schema value for the + last block must take the value 'Custom' ; save_