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About us Diamond Endeavour Match! Pearson's CD  
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Manual Entries

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Normally, match list entries (i.e. entries/phases that have been decided on as being present in the sample) correspond to entries in the current reference database. However, it is also possible to add so-called "manual entries" (or phases) directly from scratch, e.g. by importing crystal structure data or entering them manually. It is even possible to enter only partial crystal structure data sets (e.g. containing only unit cell parameters but no space group or atomic coordinates).

In order to add a new manual entry to the match list, please run the command "Add new manual entry" from the "Entries" menu, or use the corresponding command from the match list's context menu (which can be opened by right-clicking in the match list).

The procedure that follows is completely equivalent to adding a new entry to the reference database, with the same dialog being used for data editing and the import of cif-files. The only differences are that for adding manual entries you do not need to have write permission for the reference database, and that the crystal structure data are accepted even if they are incomplete. If only peak positions (but no peak intensities) are available (e.g. due to missing atomic parameters), the peaks will be displayed as vertical bars from the top to the bottom of the diffraction pattern.

Once you have added one (or even more) manual entries to the match list, you can edit them freely, e.g. in order to check the effect of different unit cell parameters or space groups. In order to do so, please mark the corresponding manual entry in the match list, then run the "Edit manual entry" either from the "Entries" menu or from the match list's context menu. Once you have closed the "Edit manual entry" dialog by pressing "Ok", the corresponding peak and other data will be updated.

Another option to add manual entries to the match list is to create a copy of the reference database entry that is currently marked in the candidate list. In order to do so, please mark the corresponding entry in the candidate list, then run the command "Add/select copy as manual entry" either in the "Entries" menu or in the candidate list's context menu. Once the copy has been created in the match list, you can edit the entry data as you like.

Once you have created a manual entry in the match list, you can also add it to the current reference database. In order to do so, please mark the corresponding manual entry, then use the corresponding command either from the "Database" menu or from the context menu (click right mouse-button to open).

Please note:

  • If you have added one or more incomplete manual entries to the match list (entries that contain peak positions but nut intensities), the intensities of correlated experimental peaks will be occupied completely by these peaks if the "residual searching" option is active.
  • Manual entries that have not been added to the current reference database cannot be retrieved using e.g. the restraints or "find phases/entries" functionality!

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