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Introduction
This guide is an introduction to the HighScore Plus software used to solve crystalline phase identification.
HighScore for scientists is available on a virtual computer onboard.
To access the Remote desktop click on the windows tab and type 'remote desktop', this will bring you to a window to enter an IP address. Only one person can use the remote desktop at one time. The remote desktop can be accessed from any PC onboard (windows).
Figure 1. XX
IP 165.91.150.141, username 'daq' and password 'daq'.
Getting Acquinted
To open the software double click the HighScore Plus icon 
on the desktop.
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For the Phase-ID Desktop display, you have three main windows (Figure 3).
The Main Graphics window shows the scan and/or scans in the Analyze View.
The Additional graphics window displays the zoom overview.
The Pattern List is the third panel on the right of the screen can be used to examine the Peak List, Scan List, Quantification Graphs, and the Anchor Scan Data.
Opening a Diffractogram in HighScore Plus
To open a diffractogram for evaluation, click File>Open (Figure 4).
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Click Open. The Scan is now open and ready for evaluation.
HighScore: Phase Identification
Diffraction pattern treatment is used for phase and crystallographic analyses. The two most important treatments are background determination and peak search. A proper background determination is very important for phase analysis.
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- Background determination
- Peak search
- OPTIONAL – Strip K-alpha2 Signal
- Peak Search and Match
Removing the Background
Background fitting is often easier if the y-axis is set to 'Square Root Y-axis' (Figure XX). To subtract the background, select Treatment > Determine Background (Figure 5). The background is automatically determined (fluo green line on the diffractogram in Figure 5).
The Determine Background window will show on the screen (Figure 3).
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Figure 4. Main Graphics window with the background displayed as the green line.
Search Peaks
Select Treatment > Search Peaks. The Search Peaks window opens (Figure XX). Adjust the peak search parameters if needed. The default settings are a good starting point.
The significance is a calculation of the probability that a possible peak is not noise-induced. A large minimum significance above 2 or more is useful for noisy data.
Normally you should not have to adjust the other values.
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Figure 7. Peak List displaying the numerical details of the detected peaks from the Peak Search
OPTIONAL – Strip K-alpha2 Signal
This step is OPTIONAL and not necessary for phase analysis or other analyses you can do in HighScore Plus. K-alpha2 radiation can be computationally stripped from the data because the relationship between K-alpha1 and K-alpha2 radiation is very well known
Primarily you remove the K-alpha peaks from the diffraction pattern to clean up the data or make it easier to evaluate good and/or poor matches.
To remove the K-alpha2 signal form your data:
Select Treatment>Strip K-Alpha2.
Click the Strip K-alpha2 button.
Click the Replace button.
Peak Search and Match
Once you have determined the background and searched for peaks the next step is to match the peaks.
Select Analysis >Search & Match > Execute Search & Match
The Search & Match window appears with a default parameters set (Figure XX). For initial searching the 'Default' parameters are fine to start with. You can adjust the parameters as necessary.
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If you wish to save the complete file (including the candidate list and the accepted reference patterns), click File > Save Document. HighScore Plus file format is .hpf.
HighScore: Rietveld Analysis: Quantitative Phase Analysis
To complete a quantitative phase analysis you will use the Rietveld refinement in HighScore Plus software.
Starting Quantitative Phase Analysis
Before completing the quantitative phase analysis, make sure you have completed all of the phase identification steps (see HighScore: Phase Identification above):
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Now you are ready to complete quantitative phase analysis using the Rietveld method. This method is a full pattern fit method. It is typically used for standardless, quantitative phase analysis.
Setting up your desktop layout
Select the desktop layout from Phase-ID to Rietveld Analysis on the Desktop toolbar (Figure 12).
View > Desktop > Desktop Name > Rietveld Analysis.
You can change the Desktop layout depending on the XRD analysis you perform in the HighScore Software.
Refinement ControlObject InspectorMain GraphicsAdditional Graphics.
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Figure 12: Rietveld Analysis Desktop Layout
1. Start Analysis
Select Analysis > Fitting. Check that the option Fitting Mode is set to Automatic. Correct if necessary.
Select Analysis > Fitting > Start Fit> and then select <Phase fit> Default Rietveld to start the refinement with the default Rietveld parameters set. Wait until it is finished, this may take a few minutes (Figure XX). The peaks and the calculated profile are in the Main Graphics pane.
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Figure XX. Refinement Control window displaying the Refinement Control, global variables. The Object Inspector can be used to look at the fit properties and agreement indices.
2. Display the Phase Amounts
The phase amounts will automatically be displayed together with the phase legend in the 'Main Graphics' pane once the Rietveld analysis is completed (Figure XXA). Alternatively, you can open the 'Quantification' tab in the 'Refinement Control' pane and view a pie chart of the quantification (Figure XXB).
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Figure XX. A. Phase amounts as a percentage are displayed on the main graphics window. B. Pie chart of the phase amounts for the quantification of the phase.
3. Export and Save a File
To export a file or save the file as a working file, click File>Save As.
Save the document as a .HPF file (this is the HighScore working file format).
Archive Versions
HighScore Software QSG (Original Version 378) - 290220