The HighScore suite

From phase identification to Rietveld analysis

and much more

The HighScore suite

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

HighScore comes with a comprehensive help file, support

communities worldwide, databases of powder patterns are

material and access to education and training. With local

growing rapidly, extending the scope of powder pattern

applications specialists on hand to answer your questions

search-match analyses. Also new statistical methods such

you are never far from help.

as PLSR are emerging, that provide a rapid and targeted

analysis for the reproducibility and quality control of
materials.

The most comprehensive powder

diffraction software
In a nutshell, whats new
in the HighScore suite 4.5?
Instant candidates match - a new way of
single point analysis
Improved graphical representation & userfriendliness 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

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

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
Figure 1. Selection example of chemical elements from the
periodic table

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

Counts

user.

Calcite 22 %
Eskolaite 18 %
Fluorite 59 %

10000

2500

30

40

50

60

70

Position [2] (Copper (Cu))

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

Discovering hidden information or correlations:

partial least squares regression method
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

Fe 2+ content (%)

The partial least squares regression (PLSR) method in HighScore:

5.6

PLSR
Wet chemistry

5.4
5.2
5.0
4.8
4.6

As illustrated in Figure 3, the PLSR method offers considerable time

4.4

savings over wet chemistry and is just as reliable.

4.2

Figure 3. Comparison between wet chemistry and the

PLSR method for the determination of the Fe2+ content
in a series of mineral samples [1]

12

16

20

24

28

32

36

Sample number

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 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)

Getting insights into disorder and local structure:

pair distribution function
a)

b)
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

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

Handling big data: cluster analysis

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.
Figure 6. Cluster analysis of fly
ash raw materials coming from
different sources

Deconvoluting overlapping reflections: profile fit

For an improved determination of the peaks parameters,
profile fitting allows a deconvolution of severely overlapping
reflections.
Improved extractable

Useful information for:

parameters:

- Crystallite size

- Position

- Microstrain

- Intensity
- Width
- Shape

Figure 7.
Profile fitting of a lysozyme
microcrystalline sample

Digitalizing powder diffraction pattern: bitmap-to-scan converter

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

HighScore
and the Plus option
The ideal tool for crystallographic
analysis and more
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.

For structural analysis and quantification:

Rietveld and PONKCS methods
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.
PANalyticals Rietveld algorithm is an advanced
implementation of widely accepted and proven technology,
continuously developed over the past decades.

Figure 10. Rietveld refinement with HighScore Plus of Fe(IO3)3 measured

with Mo K radiation.

The fitting of data using the Rietveld kernel has significantly

been improved by employing:
improved asymmetric peak functions,
proper description of the K 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 11. Quantification of a slag cement sample using multi-phase model

fitting

New crystalline phases: indexation and space group determination

The most popular and powerful
indexing programs are incorporated in
HighScore and the Plus option:
Dicvol
Treor
ITO
McMaille

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] .

Speeding up your data processing: automatic data treatment

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.

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

For process control and more:

Industrial applications
All HighScore (Plus) functions can be automated and run

FDA 21 CFR Part 11 support

unattended. Batch programs can contain any sequences of

In combination with the PANalytical Audit Trail (9430 032

data treatment and analytical functions. Scripting is available

959x1) HighScore supports working in a Part 11 compliant

to provide dedicated output for any Laboratory Information

environment. On a stand-alone PC or in a networking

Management System (LIMS).

environment the authenticity, integrity and confidentiality

monitored. This guarantees the complete traceability of

programmed Rietveld analyses in a production environment.

operational settings, experimental data and analysis results.

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.

The worlds 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. Knig, 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

Global and near

PANalytical B.V.

Regional sales offices

Lelyweg 1, 7602 EA Almelo

Americas

P.O. Box 13, 7600 AA Almelo

T +1 508 647 1100

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F +1 508 647 1115

T +31 546 534 444

Europe, Middle East, Africa

F +31 546 534 598

T +31 546 834 444

F +31 546 834 969

info@panalytical.com
www.panalytical.com

Asia Pacific
T +65 6741 2868
F +65 6741 2166

www.panalytical.com/highscore

Although diligent care has been used to ensure that the information herein is accurate, nothing contained herein can be construed to imply any representation or warranty as to the accuracy, currency or completeness
of this information. The content hereof is subject to change without further notice. Please contact us for the latest version of this document or further information. PANalytical B.V. 2014. 9498 702 28011 PN10443

of electronic records and signatures are constantly

Another version of the software RoboRiet executes pre-