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 in the Core Lab.

To access the Remote desktop click on the windows tab Windows tab Image Added and type 'remote desktop', this will bring you to a window to enter an IP address (Figure 1). Click Connect.

Only one person can use the remote desktop at one time. The remote desktop can be accessed from any PC onboard (windowsWindows system only).

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Figure 1. XX

IP IP address: 165.91.150.141, username 'daq' and password 'daq'.

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Username: daq

Password: daq

Image AddedFigure 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.

You can customize the main screen for your own requirements; the most common desktop used is Phase-ID for phase identification (see HighScore: Phase Identification below). The Phase-ID and desktop can be selected on the bottom right toolbar in the drop down menu or dropdown menu (Figure 2, arrow A) or via Select View > Desktop > Desktop Name > Phase-ID in the dropdown menu (Figure 2, arrow B).

Image AddedFigure 2.

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Image RemovedFigure 3. Basic Layout of the "Setting the main screen to Phase-ID " Display.desktop

For the Phase-ID Desktop display, you have there are three main windows (Figure 3).:

• The Main Graphics

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• pane shows the scan and/or scans in the Analyze View tab (circled in green).
• The Additional

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• Graphics pane displays the zoom overview.
• The

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• Patterns and List pane is the third panel on the right of the screen

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• . It is used to examine the Peak List, Scan List, Quantification Graphs, and the Anchor Scan Data tabs.
  

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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).

Image AddedFigure 4. Open Scan

Select the file you want to open. HighScore Plus software can import files produced by Bruker D4 XRD or Panalytical AERIS XRD in the X-ray lab. The valid file formats include .raw, .uxd , (Bruker) and .xrdml (Aeris) files.

• If you do not see the file you are looking for: in the field Files type, select All files (.). This will bring up XRD files produced by the Bruker D4 or Panalytical AERIS.
• You can select multiple files; each one will open in its own window.

Click Open. The Scan 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.

There are several steps used when you want to determine the identity of the unknown phases in the diffraction pattern.:

1. Background determination
2. Peak search
3. OPTIONAL – Strip K-alpha2 α2 Signal
4. Peak Search and Match

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Background determination

Background fitting is often easier if the y-axis is set to 'Square Root Y-axis' (Figure XX5). To subtract determine the background, select Treatment > Determine Background(Figure 56). The The background is automatically determined (fluo green line on the diffractogram in Figure 56).
The Determine Background window will show on the screen (Figure 36).

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Figure 5. Useful display options

Image AddedFigure 6. Determining Background

 
Automatic background fitting is most often used. Adjust parameters until the green background line is a good fit to the data, without overfitting or underfitting the data. You will want to choose your bending factor and a granularity.

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When the background is fit, click Accept to accept the background (Figure XX6). The Determine Background window is closed and the accepted background is displayed as a dark green line on the Main Graphics window pane (see Figure 47).Once you determine the background, subtract the Background by clicking Subtract in the Determine Background window. Then click Replace. The diffractogram should be 'brought down' to base level. 

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Search Peaks

Select Treatment > Search Peaks. The Search Peaks window opens (Figure XX7). 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.

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Once you are happy with the parameters, click Search Peaks (Figure XX). 7). 

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Figure 7. Search Peaks

Detected peaks are displayed above the Main Graphics window pane by orange lines (green box in Figure 68). A calculated pattern based on the peak search is shown in pink over the experimental data shown in red.

Click on Image Added('icon' (Set Display of Peaks') to toggle the display of peaks.

• K-α1 peaks are indicated by solid lines
• K-α2 peaks are indicated by dotted lines
• Peaks that are not explained by a reference pattern have a little 'V' mark.

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Image RemovedFigure 6. Main Window display selected 8. Selected peaks and accept peaks.

When you are happy with the results, click Accept button (Figure 58).

In the 'Patterns and List' window pane, click on 'Peak List' tab to show the numerical details on every detected peaks (Figure XX9).
In the Peak List, you can right click on a row to 'Add Peak' or 'Delete Peak' or 'Remove Selected Peak Features from Scan' (Figure XX). Peaks derived from the K-α2 wavelength are indicated by a different (gray) background color (Figure XX). Deleting certain peaks will help the software to focus on specific peaks for mineral searching. This can be helpful if you have a multiphase (multi mineral bulk sample).

Figure 79. Peak List displaying the numerical details of the detected peaks from the Peak Search

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