In this dialog you can select which operations shall be carried out during the automatic raw data processing. The dialog can either be opened by selecting "Configure..." from the "Pattern/Automatic" submenu, by pressing the corresonding keyboard shortcut <Ctrl+Alt+A> (<Cmd+Alt+A> on the Mac), or by pressing the corresponding button in the main toolbar. All steps are carried out (if applicable) in the order they appear in this dialog.
The following options can be set:
Default wavelength |
Here you can define the wavelength that shall be used/set when the program is run or a new document is created. |
Each time Match! requires the peak width (FWHM = full width at half maximum) in some calculation (e.g. peak searching), this value will be used if either the option Determine FWHM automatically is not active or Match! is not able to determine it from the raw (profile) data. |
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Background determination |
You can choose between three different methods how Match! shall define the background after importing raw diffraction data:
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Background determination flexibility |
If the automatic background determination using the Sonnefeld-Visser method does not give a satisfactory result, you can correct it: |
Correct background intensity |
If the automatically determined background curve is frequently too high or low for your data, you can apply an automatic correction here. It is also possible to apply this correction manually by pressing <Ctrl+Shift+F2> (which will raise the relative background intensity by 0.5) or <Ctrl+Shift+F3> in order to lower the background by the same amount. |
Display background warning at diffraction data import |
When new raw diffraction data are imported, Match! tries to determine the background automatically. Afterwards, the automatically determined background is investigated: If the background curve is significantly larger than the corresponding raw data at more than 5 successive points, a warning message is displayed that the automatically determined background does not seem to be accurate enough. You can toggle the displaying of this warning message using this option. |
Strip K-Alpha2 contribution (if applicable) |
By activating this option you can let Match! strip the K-Alpha2 radiation contribution from the diffraction pattern, if the wavelength suggests that such a contribution is present (e.g. Cu K alpha radiation, lambda=1.541874 A). |
Subtract background |
If this option (checkbox) is marked, Match! will remove the background radiation so that only the peaks remain in the ideal case. |
Smooth raw data |
This option tells Match! to smooth the raw diffraction data, using the well-known Savitzky-Golay algorithm. This is generally adventageous if there is a lot of noise in the pattern, e.g. resulting from a poor counting statistics. |
Peak Searching Method |
You can select if either the normal peak searching function or the more accurate (but slower) profile fitting function (which includes a special peak searching method) shall be used for peak searching in raw (profile) diffraction data. |
Default Sensitivity for Peak Searching |
You can adjust the default peak search sensitivity using the corresponding slider. If you have modified the peak search sensitivity before opening this dialog (e.g. using the F3 or F4 function keys), the slider will represent this new value when the dialog is opened. You can make the modified sensitivity value permanent by checking the "Save as defaults" checkbox at the bottom before closing the dialog by clicking "OK". |
Automatically optimize sensitivity |
You can let Match! optimize the peak search sensitivity automatically by marking this checkbox/option. |
Add alpha2 peaks automatically |
If this option is active, Match! will explicitly add the alpha2-peaks during peak searching if a mixed (alpha1+2) wavelength is used, even if only the corresponding alpha1-peaks are detected. |
Correct 2theta error |
Using this option you can decide if and how Match! shall try to automatically correct for 2theta errors, either using the zero point or the specimen displacement correction. |
Save as defaults |
If you enable this checkbox, the options and values defined on all tabsheets of the "Options" dialog will be stored in your registry so that they will be the same next time you execute Match!. |