HighScore Software Quick Start Guide

HighScore: Introduction

This guide is an introduction to the HighScore Plus software used to solve crystalline phase identification.

Opening HighScore Plus

To open the software double click the HighScore Plus icon Image Added on the desktop.

Opening a Diffractogram in HighScore Plus

To open a diffractogram for evaluation, click File>Open (Figure 1)
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Figure 1. Open Scan
Select the file you want to open. HighScore software can import files produced by Bruker D4 XRD or Panalytical AERIS XRD the file formats include .raw, .uxd, and .xrdml 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 is now open and ready for evaluation.

Getting Acquainted

The HighScore main screen has the following primary functional display windows.
You can customize the main screen for your own requirements; the most common desktop used is Phase-ID and can be selected on the bottom right toolbar in the drop down menu or Select View > Desktop > Desktop Name
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Figure 2. Basic Layout of the "Phase-ID" Display.
For the Phase-ID Desktop display, you have three main windows:
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.

HighScore: Phase Identification

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

1. 1. 1. 1. 1. 1. 1. Fit and subtract the background
                  2. Search Peaks
                  3. OPTIONAL – Strip K-alpha2 Signal
                  4. Peak Search and Match

Removing the Background

Select Treatment > Determine Background
The determine background window will show on the screen (Figure 3).
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Figure 3. Determine Background Window.
You will want to choose your bending factor (normally a small number 1-2) and a granularity normally ranging from 15 to 30.
You can change the Bending factor by moving the slider on the Determine Background window. This field adjusts the curvature of the background.
You can change the Granularity by moving the slider. This field changes the number of intervals used for background determination.
Click Accept to accept the background. The Determine Background window is closed and the accepted background is displayed as a green line on the Main Graphics window (Figure 4).
Once you determine the background, subtract the Background by clicking Subtract in the Determine Background window.
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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 with the Identify peak search parameter set.
Adjust the peak search parameters as necessary (Figure 5). 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 parameters, however if you have questions please ask the x-ray technician for assistance.
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Figure 5. Search Peaks Window
Once you are happy with the parameters.
Click Search Peaks (Figure 5).
Detected peaks are displayed inside and above the Main Graphics window by orange lines (Figure 6).

• K-alpha1 peaks are indicated by solid lines
• K-alpha2 peaks are indicated by dotted lines

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Figure 6. Main Window display selected peaks.
In the Peak List window click on Peak List to show the numerical details of the peaks (Figure 7).
When you are happy with the results, click Accept button (Figure 5).
In the Peak List, you can right click on a row to Add Peak or Delete Peak or Remove Selected Peak Features from Scan.
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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.
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.
Click Close.

Peak Search and Match

Once you have applied 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 8). For initial searching the default parameters are fine to start with. You can adjust the parameters as necessary.

• • Data Source: Best results when you use Peak & Profile Data
    • Peak Data is the peak list produced from your peak search.
    • Profile Data is all observed intensity above the background model produced when you fit the background
  • Scoring Scheme: Set this to Multi Phase. Only use single phase if you want to force program to use a single phase to match all the observed data.
  • Auto Residue: make sure this you select this, when you accept a candidate as a good match all of the remaining candidates are rescored based on how well they fit the unmatched features.
  • Match Intensity: if this is off, the quality of the match is based only on agreement of peak positions; if this is on, the score reflects the quality of the intensity match as well.
  • Demote unmatched strong: if on, if a candidate has one strong (>50%) peak missing in the observed data then the candidate is discarded—no matter how well the rest of the peaks match.
  • Allow pattern shift: if on, each reference pattern is shifted for an optimal fit with the data.

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Figure 8. Search and Match Window.
Click Search. List of the possible matches is displayed on the lower portion of the Pattern List.
Click OK to accept.
The Candidates list shows entries ordered by high to low score based on how well they match the experimental data (Figure 9).
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Figure 9. Candidates List ordered by strongest and weakest matches.
Drag the matching candidate pattern from the Candidates list to the Accepted Ref. Patterns list in the upper half of the Pattern List tab to accept it (Figure 10). When you select matching patterns, it is highlighted and lines are displayed in the graphics windows.
Peaks will lose the "V" mark above the line. These peaks have been explained by the reference pattern. Peaks with a "V" have not been explained and/or matched.
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Figure 10. Move accepted peaks from the candidate window the accepted reference pattern.
The next step is to repeat the search-match with new, different parameters. The correct phase may not appear because of the restrictions used in the initial search-match being too tight or too wide. If necessary, repeat the search and match process. Many identification problems can be solved this way.

HighScore: Rietveld Analysis: Quantitative Phase Analysis

To complete a quantitative phase analysis you will use the Rietveld refinement in HighScore Plus.

Starting Quantitative Phase Analysis

Before completing the quantitative phase analysis, make sure you have completed all of the phase identification steps:

1. Determine and subtract the background
2. Search peaks
3. OPTIONAL: Strip the K-alpha
4. Peak Search and Match

Now you are ready to complete quantitative phase analysis using the Rietveld method. This method is a full pattern fit method. 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 1).
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 Image Added Figure 1: Rietveld Analysis Desktop Layout

Start Analysis

Select Analysis > Fitting. Check that the option Fitting Mode is set to Automatic. Correct if necessary.

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2. Display the Phase Amounts

The phase amounts will automatically be displayed together with the phase legend in the Main Graphics Window once the Rietveld analysis is completed (Figure 4).
You can also view the phase amounts by double clicking the Quantification tab (Figure 5).

Phase amounts
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Figure 4. Phase amounts as a percentage are displayed on the main graphics window.
Alternatively, you can open the Quantification pane in the Refinement Control window and view a pie chart of the quantification (Figure 5).
Pie chart view used to display phase amounts Image Added
Figure 5. 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 you will want to follow these steps:
File>Save As
Save the document as a .HPF file this is the working file format.