From 97ed29f3bc3d3cedbd4059e1331423d29168a224 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sat, 21 Jun 2025 00:38:28 +0800 Subject: [PATCH 1/2] Update cif_pow.dic --- cif_pow.dic | 57 +++++++++++++++++++++++++++++++++++++++++++++++++++-- 1 file changed, 55 insertions(+), 2 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index 1038e9de..60fe6e02 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -11536,7 +11536,7 @@ save_PD_QPA_EXTERNAL_STD _definition.id PD_QPA_EXTERNAL_STD _definition.scope Category _definition.class Set - _definition.update 2023-01-15 + _definition.update 2025-06-20 _description.text ; This category identifies the external diffractogram used for @@ -11556,6 +11556,58 @@ save_PD_QPA_EXTERNAL_STD _name.object_id PD_QPA_EXTERNAL_STD _category_key.name '_pd_qpa_external_std.diffractogram_id' + _description_example.case +; + data_ext_std_diffractogram + _pd_diffractogram.id THE_REFERENCE + _pd_diffractogram.instr_id labmachine + + loop_ + _pd_phase_mass.phase_id + _pd_phase_mass.absolute + _pd_phase_mass.absolute_su + NIST_ALUMINA_676A 99.02 1.11 + + _pd_qpa_external_std.k_factor 293.36 + _pd_char.mass_atten_coef_mu_calc 3159 + _pd_qpa_overall.method external_standard + + + data_diffractogram_block + _audit.schema Custom + _pd_diffractogram.id DIFFRACTOGRAM_2 + _pd_diffractogram.instr_id labmachine + + loop_ + _pd_phase_mass.phase_id + _pd_phase_mass.original + _pd_phase_mass.original_su + PHASE_1 42.81 0.56 + PHASE_2 14.73 0.24 + + _pd_char.mass_atten_coef_mu_calc 6940 + _pd_qpa_overall.method external_standard +; + _description_example.detail +; + In the first block, the K factor, or diffractometer constant, is + calculated from a diffraction pattern of a previously characterised + standard, collected under set conditions; see the + _pd_qpa_overall.method enumeration external_standard. + + In the second block, a diffraction pattern containing two phases + (PHASE_1 and PHASE_2) has been quantified using the external standard + algorithm after Rietveld refinement. Knowing the instrument id value + used to collect the diffractogram of the unknown, the + _pd_qpa_external_std.diffractogram_id values can be looked at to find + one that has the same instrument id value, and thus the + _pd_qpa_external_std.k_factor value can be used to calculate the + absolute mass percent of the phases present in the + diffractogram. + + A Custom _audit.schema is required due to looping _pd_phase.id values. +; + save_ save_pd_qpa_external_std.diffractogram_id @@ -13039,5 +13091,6 @@ save_ disparate loop; they cannot be assigned values independently. 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_PHASE_MASS, PD_PROC_LS, PD_QPA_EXTERNAL_STD, + PD_SPEC. ; From 70edac494b10363a8ed69a8f56a255b3cb35b05b Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sat, 21 Jun 2025 00:41:32 +0800 Subject: [PATCH 2/2] double blank line --- cif_pow.dic | 1 - 1 file changed, 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index 60fe6e02..e8957116 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -11572,7 +11572,6 @@ save_PD_QPA_EXTERNAL_STD _pd_char.mass_atten_coef_mu_calc 3159 _pd_qpa_overall.method external_standard - data_diffractogram_block _audit.schema Custom _pd_diffractogram.id DIFFRACTOGRAM_2