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Reference Pattern Database
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Fig. 52: The entry we would like to import has been taken from the AMCSD database.
That’s it! Everything else will be handled automatically: A new entry will be created; the data
from the CIF-file will be imported into the corresponding data fields, and the diffraction pattern, the
density and the I/Ic value will be calculated from the imported crystal structure data. The new entry
will be automatically added to the user database, so it will appear in the Entry list a few seconds
later27 (Fig. 53).
As has already been mentioned, it is possible to select more than a single CIF-file for being imported
at a time, by keeping the <Shift> or <Ctrl> button pressed while you click on the individual file
names. In this case, all selected files will be imported automatically one after the other. If you
import more than a single CIF-file at a time, a report of warnings and errors is displayed when the
last file has been imported, compared to the import of a single CIF-file in which case any warnings
and errors are reported directly. The ”import of multiple CIF-files“ functionality is rather powerful;
it has been used by Crystal Impact to create the IUCr/COD/AMCSD reference database containing
more than 73,700 entries from CIF files provided by the IUCr, COD and AMCSD.
Import of Diffraction Data Another common way to add diffraction data to a M ATCH ! user
database is the import of the corresponding peak data files. Currently, three peak data file formats
are supported:
• Stoe peak files (*.pks)
• Philips/PANalytical peak data files (*.udi)
• E NDEAVOUR peak list files (2 columns: 2theta/d intensity; *.dif)
Of course, peak data files normally do not contain a lot of additional information (e.g. the composition), so we have to enter these data manually. We will start with the diffraction pattern import and
enter the phase information afterwards.
Suppose that you have a diffraction pattern of the mineral Aragonite available in the Philips/PANalytical
peak data format (aragonite.udi), and you would like to include the data from this file into your user
database. This is a rather simple task:
27 Of
course, if the unit cell is large, the calculation of the diffraction pattern may take much longer...