Skip to content

alter key pd_qpa_external_std #316

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
rowlesmr merged 5 commits into from
Jul 9, 2026
Merged

alter key pd_qpa_external_std #316

Changes from all commits
Commits
Show all changes
5 commits
Select commit Hold shift + click to select a range
eca941a
alter key
rowlesmr Jul 6, 2026
c4270ed
update and custom-remove example
rowlesmr Jul 6, 2026
fe3d9aa
fix layout
rowlesmr Jul 6, 2026
c729fa2
Merge branch 'master' into alter-key-pd-qpa-external-std---take-2
rowlesmr Jul 7, 2026
3962de4
enhanced example
rowlesmr Jul 8, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
96 changes: 68 additions & 28 deletions cif_pd.dic
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand All @@ -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_
Expand All @@ -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'
Expand Down Expand Up @@ -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.
;