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International
Tables for Crystallography Volume G Definition and exchange of crystallographic data Edited by J. R. Hester and B. McMahon © International Union of Crystallography 2026 |
International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001011 Chapter 4.2 Core dictionary (coreCIF) |
Core dictionary version 3.3.0
Category AUDIT_DATASET
Name:'AUDIT_DATASET'
Parent category:
AUDIT
Definition:
The AUDIT_DATASET category contains data items used for linking data
blocks to aid in grouping blocks which contain information that is
interrelated.
Data blocks which should be interpreted together are identified with the
same unique _audit_dataset.id.
Examples:
Four data blocks for a powder diffraction experiment.
By the presence of an identical _audit_dataset.id value, it is made
clear that all four data blocks are to be interpreted together as
a whole. It is clear that there are two crystal structures, one
diffractogram, and a block containing other experimental information.
These blocks may be contained in the same file, or many files, but
the presence of an _audit_dataset.id value removes doubt as to their
relationship to each other.
data_structure1
_audit_dataset.id 82c0a1e2-29ad-47b8-ace1-01e653e1cae8
_pd_phase.name "First phase"
# cell parameters and atom positions
# ...
data_structure2
_audit_dataset.id 82c0a1e2-29ad-47b8-ace1-01e653e1cae8
_pd_phase.id "Second phase"
# cell parameters and atom positions
# ...
data_diffraction_data1
_audit_dataset.id 82c0a1e2-29ad-47b8-ace1-01e653e1cae8
_pd_diffractogram.id "First data set"
# diffracted intensities vs angle
# ...
data_information
_audit_dataset.id 82c0a1e2-29ad-47b8-ace1-01e653e1cae8
# wavelength, specimen preparation, temperature, pressure...
# ...
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Four data blocks for a powder diffraction experiment.
The absence of an _audit_dataset.id value does not preclude
interpreting these data blocks together. The
consumer of the information may be able to infer that they belong
together due to contextual information.
data_structure1
_pd_phase.name "First phase"
# cell parameters and atom positions
# ...
data_structure2
_pd_phase.id "Second phase"
# cell parameters and atom positions
# ...
data_diffraction_data1
_pd_diffractogram.id "First data set"
# diffracted intensities vs angle
# ...
data_information
# wavelength, specimen preparation, temperature, pressure...
# ...
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Three data blocks for a powder diffraction experiment.
The identical _audit_dataset.id value makes it
clear that all data blocks are to be interpreted together as
a whole. The presence of multiple _audit_dataset.id values for the
second data block indicates it is included in more than one data set.
Because they have different
_audit_dataset.id values, the diffractogram _pd_diffractogram.id
"First data set" in the first example is different from the
diffractogram _pd_diffractogram.id "First data set" in this example.
data_structure1
_audit_dataset.id 34e58dee-900c-47cf-8f8c-1f52e5a9a3b9
_pd_phase.name "First phase"
# cell parameters and atom positions
# ...
data_calibration_structure
loop_
_audit_dataset.id
34e58dee-900c-47cf-8f8c-1f52e5a9a3b9
2d7ee621-d916-4302-9045-ec68f56add45
255bb051-a3d5-43f0-8384-fa8ccb2ce3c7
_pd_phase.id "Calibration phase"
# cell parameters and atom positions
# ...
data_diffraction_data
_audit_dataset.id 34e58dee-900c-47cf-8f8c-1f52e5a9a3b9
_pd_diffractogram.id "First data set"
# diffracted intensities vs angle
#...
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Category is of type Loop
Category key:_audit_dataset.id
This category contains the following items
