Introduction
This guide is an introduction to the HighScore Plus software used to solve crystalline phase identification.
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Figure 1. Connection to the Remote Desktop to use HighScore plus software
Getting Acquainted
To open the software double click the HighScore Plus icon 
on the computer desktop.
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Figure 3. Basic Layout of the "Phase-ID" desktop
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 (see HighScore: Phase Identification).
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-α2 Signal
- Peak Search and Match
Background determination
Background fitting is often easier if the y-axis is set to 'Square Root Y-axis' (Figure 5). To determine the background, select Treatment > Determine Background(Figure 6). The background is automatically determined (fluo green line on the diffractogram in Figure 6).
The Determine Background window will show on the screen (Figure 6).
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When the background is fit, click Accept to accept the background (Figure 6). The Determine Background window is closed and the accepted background is displayed as a dark green line on the Main Graphics pane (see Figure 7).
Search Peaks
Select Treatment > Search Peaks. The Search Peaks window opens (Figure 7). Adjust the peak search parameters if needed (Figure 7). 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. Once you are happy with the parameters, click Search Peaks (Figure 7).
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Figure 9. Peak List displaying the numerical details of the detected peaks from the Peak Search
Strip K-α2 Signal (OPTIONAL)
This step is OPTIONAL and not necessary for phase analysis or other analyses you can do in HighScore Plus. K-α2 radiation can be computationally stripped from the data because the relationship between K-α1 and K-α2 radiation is very well known.
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Figure 10. Stripping the K-α2 signal
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 (Figure 11).
The Search & Match window appears with a default parameters set (Figure 11). 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 15, arrow A). Or View > Desktop > Desktop Name > Rietveld Analysis.
In addition to the Main Graphics and Additional Graphics pane, available on the Phase-ID desktop as well, there are two other panes: Refinement Control and Object Inspector (Figure 15).
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Figure 15. Rietveld Analysis Desktop Layout
Start Analysis
Select Analysis > Fitting. Check that the option Fitting Mode is set to Automatic (Figure 15). 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 (Figure 15, arrow B). Wait until it is finished, this may take a few minutes.
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Figure 16. Refinement Control pane displaying the Refinement Control, Global Variables. The Object Inspector can be used to look at the fit properties and agreement indices.
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 17A). Alternatively, you can open the 'Quantification' tab in the Refinement Control pane and view a pie chart of the quantification (Figure 17B).
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Figure 17. 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 phases
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