Manual phases/entries

The so-called match list on the lower right-hand side of the Match! window contains the entries/phases that are currently selected as "matching", i.e. that have been decided on as being present in the sample.

Normally, match list entries 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.

The entry numbers of manual entries are only virtual, of course, because manual entries are not added to the reference database normally. The numbers start with "99-999-9900" for the first manual entry. They are displayed in bold characters in the match list, so that you can distinguish them from the normal reference database entries. Manual entries are displayed just like normal match list entries in the pattern graphics. 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: