We continuously innovate and update the HighScore suite to offer you the most comprehensive and   user-friendly toolbox for XRD. In the newest release (version 4.5) of the suite, various new functions   have been added to HighScore:

1. From phase identification to Rietveld analysis
and much more…
The HighScore suite

2. The HighScore suite
In a nutshell, what’s new
in the HighScore suite 4.5?
• Instant candidates match - a new way of
single point analysis
• Improved graphical representation & user-
friendliness for phase identification
• Faster fitting of large data sets by using
multi-cores
• Best space group determination algorithm
on the market
• Generalization of the Finger-Cox-Jepthcoat
asymmetry for all profile functions
• PDF calculation from observed XRD scans
The most comprehensive powder
diffraction software
The HighScore suite contains two modules: HighScore and the Plus option. While HighScore is a comprehensive phase
identification program, the Plus option has the additional functionalities of profile fitting, Rietveld, crystallographic and
extended cluster analysis. The HighScore suite is designed with flexibility in mind. Whether you are pushing the techniques
to their limits or establishing a regular and routine assessment - the HighScore suite will always suit your requirements.
Thanks to the combined efforts of powder diffraction
communities worldwide, databases of powder patterns are
growing rapidly, extending the scope of powder pattern
search-match analyses. Also new statistical methods such
as PLSR are emerging, that provide a rapid and targeted
analysis for the reproducibility and quality control of
materials.
HighScore comes with a comprehensive help file, support
material and access to education and training. With local
applications specialists on hand to answer your questions
you are never far from help.
Consult our latest paper for a description of the new
methodologies incorporated in the software:
Powder Diffraction, Volume 29 / Supplement S2 / December
2014, pp S13-S18

3. HighScore
Full-pattern approach for phase
identification and much more
Determination of the crystalline
components in your material:
phase identification
Instant candidate match
A new way of single point analysis suggests candidates just by
pointing at a data point
Search-match
Powerful search-match algorithm that combines peak and profile
data and instantly re-scores an existing candidate list
Automatic identification
Best matches for candidates can be automatically accepted using a
sophisticated filter.
Chemistry calculator
The chemistry calculator breaks down phase chemistry into
simple elements, oxides, sulfides or other compounds. It can be
used for single phases or for phase mixtures with known phase
concentrations.
Reference databases
All reference databases are supported, including those created by the
user.
Figure 1. Selection example of chemical elements from the
periodic table
Figure 2. Phase identification of a
minerals mixture. All phases are
color-coded and their peaks are
displayed with their corresponding
markers for improved readability.
The semi quantification is done
with reference intensity ratios
Position [°2θ] (Copper (Cu))
30 40 50 60 70
Counts
2500
10000
Calcite 22 %
Eskolaite 18 %
Fluorite 59 %

4. Figure 4. Fitted profile and peak list with FWHM and integral breadth
(top part) and Gaussian and Lorentzian broadening contributions with
Williamson-Hall plot (bottom part)
Investigating the microstructure: strain & size analysis
Information on the microstructure of crystalline materials is obtained
from the width and the shape of X-ray single peak profiles. Before the
analysis, HighScore can correct for the instrumental contribution of the
line broadening.
The results are microstrain and/or crystallite size information for each
peak. For multiple peaks a Williamson-Hall plot can be shown with the
average values [2].
Figure 5.
a) Reduced structure
function of Zn(CN)2
measured at room
temperature and b) its
corresponding atomic
pair distribution
function calculated
within HighScore
Getting insights into disorder and local structure:
pair distribution function
• Derivation of the reduced structure function
and the corresponding atomic pair distribution
• Correction and normalization of pair
distribution function (PDF) data is made easy.
With a few clicks, you can correct for:
- Absorption
- Bremsstrahlung
- Compton and multiple scattering
- Lorentz polarization
a) b)
Discovering hidden information or correlations:
partial least squares regression method
Figure 3. Comparison between wet chemistry and the
PLSR method for the determination of the Fe2+ content
in a series of mineral samples [1]
The partial least squares regression (PLSR) method in HighScore:
• User-friendly
• Truly statistical approach that compares data to real-life calibrations
and does not require the lengthy simulation and fitting of a sample
model.
• Rapid and direct correlation of measured data to the sample of
interest
As illustrated in Figure 3, the PLSR method offers considerable time
savings over wet chemistry and is just as reliable.
0 4 8 12 16 20 24 28 32 36
4.2
4.4
4.6
4.8
5.0
5.2
5.4
5.6
PLSR
Wet chemistry
Fe2+
content(%)
Sample number

5. Deconvoluting overlapping reflections: profile fit
Figure 7.
Profile fitting of a lysozyme
microcrystalline sample
For an improved determination of the peaks parameters,
profile fitting allows a deconvolution of severely overlapping
reflections.
• Improved extractable
parameters:
- Position
- Intensity
- Width
- Shape
• Useful information for:
- Crystallite size
- Microstrain
Figure 8. Original graphic of the X-ray diffraction pattern of a
rust sample published in Powder Diffraction 1, 299 (1986) [3]
Figure 9. Rietveld refinement on the converted scan
Digitalizing powder diffraction pattern: bitmap-to-scan converter
Handling big data: cluster analysis
Figure 6. Cluster analysis of fly
ash raw materials coming from
different sources
Modern X-ray diffraction equipment allows rapid measurements
resulting in large amounts of data to be analyzed. The best way to
tackle the data evaluation relies on the possibility to identify and group
similar data sets, and identify the most representative data sets while
pointing out outliers.
The cluster analysis tool implemented in HighScore makes this analysis
smooth and easy.

6. Figure 11. Quantification of a slag cement sample using multi-phase model
fitting
The ideal tool for crystallographic
analysis and more
For structural analysis and quantification:
Rietveld and PONKCS methods
By adding the Plus option to HighScore, you will have a true all-in-one package including cluster analysis, PLSR, Rietveld
analysis, phase identification, and many other tools integrated in a user-friendly environment.
HighScore
and the Plus option
The Rietveld method is a full-pattern fitting method in
which a measured diffraction profile and a calculated profile
are compared and, by varying a range of parameters, the
difference between the two profiles is minimized (see
Figure 10). A standard Rietveld refinement requires atomic
positions, space group and cell parameters.
PANalytical’s Rietveld algorithm is an advanced
implementation of widely accepted and proven technology,
continuously developed over the past decades.
The fitting of data using the Rietveld kernel has significantly
been improved by employing:
• improved asymmetric peak functions,
• proper description of the Kα contribution,
• an improved model for preferred orientation with the use
of spherical harmonics.
For the quantification of a phase with an unknown crystal
structure, the PONKCS method is the solution [4] (Partial
Or Not Known Crystal Structure) and it is as efficient as the
Rietveld method.
The fitting kernel implemented in HighScore and the Plus
option allows for quantification of any phase, either via the
PONKCS method alone or in combination with the Rietveld
method as illustrated here with a slag cement (see Figure
11). Additional fitting procedures (Pawley, Le Bail, individual
peaks, etc.) can be used if required.
Figure 10. Rietveld refinement with HighScore Plus of Fe(IO3)3 measured
with Mo Kα radiation.

7. Figure 13. Parametric measurement of RbMnPO4 as
function of temperature. Data were treated using
a batch to carry out Le Bail fit and exporting the
refined parameters (volume, cell parameters with
error bars) as function of temperature
Figure 12. After carrying out a Le Bail or Pawley fit, with a few clicks, the possible space groups can
be determined using the most advanced algorithm ExtSym [5] .
New crystalline phases: indexation and space group determination
Speeding up your data processing: automatic data treatment
The most popular and powerful
indexing programs are incorporated in
HighScore and the Plus option:
• Dicvol
• Treor
• ITO
• McMaille
Carrying out a parametric (time, temperature, composition,
etc.) experiment easily yields a large amount of data sets
to process. With HighScore and the Plus option, batches
can be created for any type of automatic data processing:
Rietveld analysis, Le Bail or Pawley fit, etc. The output can
be exported in an ascii format and further treated with any
software. An illustration of such data treatment is shown in
Figure 13.

8. Althoughdiligentcarehasbeenusedtoensurethattheinformationhereinisaccurate,nothingcontainedhereincanbeconstruedtoimplyanyrepresentationorwarrantyastotheaccuracy,currencyorcompleteness
ofthisinformation.Thecontenthereofissubjecttochangewithoutfurthernotice.Pleasecontactusforthelatestversionofthisdocumentorfurtherinformation.©PANalyticalB.V.2014.949870228011PN10443
www.panalytical.com/highscore
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For process control and more:
Industrial applications
All HighScore (Plus) functions can be automated and run
unattended. Batch programs can contain any sequences of
data treatment and analytical functions. Scripting is available
to provide dedicated output for any Laboratory Information
Management System (LIMS).
Another version of the software – RoboRiet – executes pre-
programmed Rietveld analyses in a production environment.
It acts automatically on the presence of new measurements
and communicates the results to a printer, a disk drive, Excel
lists or directly to a LIMS system.
FDA 21 CFR Part 11 support
In combination with the PANalytical Audit Trail (9430 032
959x1) HighScore supports working in a Part 11 compliant
environment. On a stand-alone PC or in a networking
environment the authenticity, integrity and confidentiality
of electronic records and signatures are constantly
monitored. This guarantees the complete traceability of
operational settings, experimental data and analysis results.
The world’s first X-ray powder diffraction ‘app’
• HSvu displays all kinds of X-ray diffraction scans in various formats.
• HSvu shows and reports all details from an X-ray diffraction analysis,
performed by the HighScore software from PANalytical.
• Open a scan or a diffraction analysis from your email account...
• Share powder diffraction data with friends by dropbox, facebook, email...
• Report details from a HighScore analysis document
[1] U. König, T. Degen, N. Norberg, Powder Diffraction 29 (S1), pp 578-583 (2014)
[2] G.K. Williamson, W.H. Hall, Acta Metall. 1, 1953, pp 22-31
[3] R. J. Matyi, R. Babolan, Powder Diffraction 1(4), pp 299-304 (1986)
[4] N. V. Y. Scarlett, I. C. Madsen, Powder Diffraction, 21(4), 278-284 (2006)
[5] A. J. Markvardsen et al.; J. Appl. Cryst. (2008). 41, 1177-1181