Modification of a User Database Entry

You can modify (edit) a certain user database entry by clicking on the corresponding line in the entry list at the top of the User Database Manager windows. As a result, the entry data will be displayed in the tabsheets at its bottom; here you can actually modify the data. Depending on the changes you would like to apply, you should step through the tabsheets one by one:


The four database fields at the top of the "General" tabsheet grouped as "Phase Description" are used later on to identify a certain entry in the Candidate list, so it is worth while to enter reasonable data here. The Chemical name and/or the Mineral name information will be displayed in the "Candidate phase" column in the Candidate list later on.

Note: When you enter the formula sum in the corresponding field on the "General" tabsheet, please keep in mind that it is important to use upper and lower case characters in the element symbols, like in "Ca Si O3" (do not use "ca si o3" or "CA SI O3"). We also recommend to insert a blank character between the elements according to the CIF- or PDF-standard. Hence, please enter e.g. "Cu S O4 (H2 O)5" (and not "CuSO4(H2O)5).

You can add a quality qualifier in the lower left corner if you can estimate the quality of your diffraction data (e.g. 'C' if they are calculated).

Crystal structure

If you do not have a diffraction pattern but rather crystal structure data, you can enter them on this tabsheet so that the diffraction pattern can be calculated by Match!. The first thing you have to enter is the crystal system in the upper left corner. Once you have selected a crystal system, the "space group" combobox below will be filled with appropriate space groups, so that you can select your space group afterwards.


Once you have selected crystal system and space group, you can enter the unit cell constants. Depending on the crystal system and space group selection, only a few parameters have to be entered.

You are now ready to enter the atomic parameters: Please click in the atomic parameter table to the right in the first line directly below "Element", enter the first element and press <Tab>. The cursor will advance to the next field "X". Enter the coordinate x of the first atom, press <Tab>, enter y, press <Tab> again, and finally enter z. If there is any information given about the isotropic displacement factor Bi and the site occupation factor "Occ.", you can enter them in the corresponding remaining two columns; otherwise, please press <Tab> until the cursor has advanced to the next line. Once you have entered all atomic coordinates given in the described manner, you should press the <Return> button on your keyboard to finish the input of the atomic parameters.

Diffraction pattern

There are three alternate ways in which this tabsheet can be filled:

Manual input of diffraction data

In order to enter the diffraction pattern (peak data) manually, you should first check the appropriate settings of the "Radiation wavelength" and "Abscissa" fields on the upper left hand side of the tabsheet. Afterwards, click on the "Add" button below the table to the right. Now enter the 2theta value (or d-value, depending on "Abscissa") of the first peak, then press <Tab> to advance to the second column and enter the corresponding intensity. Finally, press <Return> or <Tab> again in order to finish the input of the first peak; the peak will appear in the diffraction pattern to the left of the table. Continue entering the remaining peak data in a similar manner until you have finished.

Calculation of diffraction pattern from crystal structure data

If a complete set of crystal structure information is present on the "Crystal structure" tabsheet, Match! will automatically calculate the diffraction pattern from the given crystal structure data when you open the "Diffraction pattern" tabsheet. After a few seconds, the diffraction pattern will be displayed. Of course, you can also (re-)calculate the diffraction pattern by clicking on the corresponding button.


Import of diffraction pattern

If you have a peak data file (Stoe (*.pks), Philips PANalytical (*.udi) or Endeavour (*.dif)) available, you can import it by clicking on the "Import" button to the left of the peak data table.

Properties / Bibliography

On the final tabsheet, both physical property data (density, color) and bibliographic information can be entered. If a complete set of crystal structure data is present on the corresponding tabsheet, you can (re-)calculate the density (which is an additional useful information for qualitative phase analysis) simply by clicking on the "Calculate pattern" button on the "Diffraction pattern" tabsheet. We also strongly recommend to enter measured density and color if available.

Below, you can enter the bibliographic details, e.g. if the entry data originate from a scientific paper. When you enter the journal name, your input will be automatically expanded to the next matching journal name in the internal CODEN table. At the same time, the CODEN will be automatically set. This works also the other way round: If you know the CODEN for the journal, you can select it in the corresponding combobox in the lower left corner; the corresponding journal name will be set automatically.

Saving entry modifications to database

Once you finished editing the entry, the data still have to be saved to the database. In order to do so, please click the "Save changes" button at the bottom of the user database manager; your entry will now appear in the Entry list at the top. That's it !