diff --git a/cif_pd.dic b/cif_pd.dic index 348f8ff..146e8dc 100644 --- a/cif_pd.dic +++ b/cif_pd.dic @@ -13255,7 +13255,7 @@ save_PD_QPA_EXTERNAL_STD _definition.id PD_QPA_EXTERNAL_STD _definition.scope Category _definition.class Set - _definition.update 2025-06-20 + _definition.update 2026-06-07 _description.text ; This category identifies the external diffractogram used for @@ -13273,57 +13273,77 @@ save_PD_QPA_EXTERNAL_STD ; _name.category_id CIF_PD_HEAD _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 + data_ext_std_values _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 - data_diffractogram_block - _audit.schema Custom + data_diffraction_data _pd_diffractogram.id DIFFRACTOGRAM_2 _pd_diffractogram.instr_id labmachine + _pd_diffractogram.spec_id UNK_spec - 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.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 _pd_char.mass_atten_coef_mu_calc 6940 _pd_qpa_overall.method external_standard + + # diffraction intensities go here + + data_qpa_data_a + _pd_diffractogram.id DIFFRACTOGRAM_2 + _pd_phase.id PHASE_1 + _pd_phase_mass.original 42.81(56) + + data_qpa_data_b + _pd_diffractogram.id DIFFRACTOGRAM_2 + _pd_phase.id PHASE_2 + _pd_phase_mass.original 14.73(24) ; _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. + standard, collected under set conditions on the given instrument; see + the _pd_qpa_overall.method enumeration external_standard. The + reference diffraction pattern is given in another block, not shown + here, identified with the diffractogram id of THE_REFERENCE. - 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. + In the second block, a diffraction pattern is given, along with + information about the instrument, specimen used, and quantification + method. These data are important to allow the K factor to be looked up + and to allow the quantification through finding the mass absorption + coefficient of the unknown specimen. - A Custom _audit.schema is required due to looping _pd_phase.id values. + The results of the quantification are reported in the final two + data blocks. Knowing the instrument id value, 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, given knowledge of the specimen mass absorption + coefficient, allowing the reported value to be verified. ; save_ @@ -13347,6 +13367,24 @@ 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 2026-07-06 + _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' @@ -15056,5 +15094,7 @@ save_ Convert PD_PHASE_MASS to Set category. + Altered key of pd_qpa_external_std to be _pd_qpa_external_std.instr_id. + Add DICTIONARY_AUTHOR loop. ;