diff --git a/cif_pow.dic b/cif_pow.dic index d7e64f3..c3f6c76 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -15,7 +15,7 @@ data_CIF_POW _dictionary.title CIF_POW _dictionary.class Instance _dictionary.version 2.5.0 - _dictionary.date 2026-06-18 + _dictionary.date 2026-06-24 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/Powder_Dictionary/master/cif_pow.dic _dictionary.ddl_conformance 4.2.0 @@ -13036,7 +13036,7 @@ save_PD_QPA_EXTERNAL_STD _definition.id PD_QPA_EXTERNAL_STD _definition.scope Category _definition.class Set - _definition.update 2025-06-20 + _definition.update 2026-06-24 _description.text ; This category identifies the external diffractogram used for @@ -13054,21 +13054,27 @@ save_PD_QPA_EXTERNAL_STD ; _name.category_id PD_GROUP _name.object_id PD_QPA_EXTERNAL_STD - _category_key.name '_pd_qpa_external_std.diffractogram_id' + _category_key.name '_pd_qpa_external_std.instr_id' _description_example.case ; data_ext_std_diffractogram _pd_diffractogram.id THE_REFERENCE _pd_diffractogram.instr_id labmachine + _pd_diffractogram.spec_id REF_spec - loop_ - _pd_phase_mass.phase_id - _pd_phase_mass.absolute - _pd_phase_mass.absolute_su - NIST_ALUMINA_676A 99.02 1.11 + _pd_char.id REF_char + _pd_prep.id REF_prep + _pd_prep.char_id REF_char + _pd_spec.id REF_spec + _pd_spec.prep_id REF_prep + + _pd_phase.id NIST_ALUMINA_676A + _pd_phase_mass.absolute 99.02 + _pd_phase_mass.absolute_su 1.11 _pd_qpa_external_std.k_factor 293.36 + _pd_qpa_external_std.diffractogram_id THE_REFERENCE _pd_char.mass_atten_coef_mu_calc 3159 _pd_qpa_overall.method external_standard @@ -13076,6 +13082,13 @@ save_PD_QPA_EXTERNAL_STD _audit.schema Custom _pd_diffractogram.id DIFFRACTOGRAM_2 _pd_diffractogram.instr_id labmachine + _pd_diffractogram.spec_id UNK_spec + + _pd_char.id UNK_char + _pd_prep.id UNK_prep + _pd_prep.char_id UNK_char + _pd_spec.id UNK_spec + _pd_spec.prep_id UNK_prep loop_ _pd_phase_mass.phase_id @@ -13091,17 +13104,15 @@ save_PD_QPA_EXTERNAL_STD ; 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. + standard, collected under set conditions on the given instrument; 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 + _pd_qpa_external_std.k_factor value can be looked up directly and 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. @@ -13115,8 +13126,8 @@ save_pd_qpa_external_std.diffractogram_id _definition.update 2023-01-15 _description.text ; - The diffractogram (see _pd_diffractogram.id) which is being used to - calculate the diffractometer constant. + The diffractogram (see _pd_diffractogram.id) used to calculate the + diffractometer constant. ; _name.category_id pd_qpa_external_std _name.object_id diffractogram_id @@ -13128,6 +13139,24 @@ save_pd_qpa_external_std.diffractogram_id save_ +save_pd_qpa_external_std.instr_id + + _definition.id '_pd_qpa_external_std.instr_id' + _definition.update 2026-06-24 + _description.text +; + The instrument (see _pd_instr.id) to which the external standard relates. +; + _name.category_id pd_qpa_external_std + _name.object_id instr_id + _name.linked_item_id '_pd_instr.id' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Text + +save_ + save_pd_qpa_external_std.k_factor _definition.id '_pd_qpa_external_std.k_factor' @@ -14543,7 +14572,7 @@ save_ Deprecated _pd_refln.wavelength_id after consultation with PDDMG. ; - 2.5.0 2026-06-18 + 2.5.0 2026-06-24 ; ## Retain above version number and increment date until final ## release