THE HIGHSCORE SUITE

From phase identification to Rietveld analysis

and much more…
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THE HIGHSCORE SUITE HIGHSCORE

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,
Full-pattern approach for phase identification and much more
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.
Determination of the crystalline components
in your material:
Thanks to the combined efforts of powder diffraction
communities worldwide, databases of powder patterns
HighScore comes with a comprehensive help file, support
material and access to education and training. With local PHASE IDENTIFICATION
are growing rapidly, extending the scope of powder applications specialists on hand to answer your questions
pattern search-match analyses. Also new statistical you are never far from help. Instant candidate match
A new way of single point analysis suggests candidates
methods such as PLSR are emerging, that provide a rapid
 just by pointing at a data point
and targeted analysis for the reproducibility and quality
control of materials.
Search-match
Powerful search-match algorithm that combines peak and
profile data and instantly re-scores an existing candidate
list

Automatic identification

THE MOST COMPREHENSIVE POWDER DIFFRACTION Best matches for candidates can be automatically
accepted using a sophisticated filter.

SOFTWARE Chemistry calculator

In a nutshell, what’s new in the HighScore suite 4.8?
• Display a custom property as an overlay axis in isolines
view
• Automated DDM semi-quantitative method as a RIR
alternative on accepted patterns
• Support of 2Theta-only scans in reflection geometry
for Rietveld refinements
• Fast search dialog in all lists and panes
• PDF calculation from observed scans in transmission
and reflection geometry
• Generalized clipboard support for all list objects, which
are available even after closing HighScore (Plus)
• Possibility to refine a phase layer displacement for
repeated layers in transmission geometry, like in
battery pouch cells for example
Figure 1. Selection example of chemical elements from the
periodic table
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.
The world’s first free 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

Counts
Calcite 22 %
Eskolaite 18 % software from Malvern Panalytical.
Fluorite 59 %
• Open a scan or a diffraction analysis from your email
10000
account...
• Share powder diffraction data with friends by
dropbox, facebook, email...
• Report details from a HighScore analysis
2500 document.

30 40 50 60 70
Position [°2θ] (Copper (Cu))

Consult our paper for a description of the new methodologies

incorporated in the software: Figure 2. Phase identification of a minerals mixture. All phases
Powder Diffraction, Volume 29 / Supplement S2 / December are color-coded and their peaks are displayed with their
corresponding markers for improved readability. The semi
2014, pp S13-S18 quantification is done with reference intensity ratios
4 5

Discovering hidden information or 5.6

Handling big data:
correlations:

Fe 2+ content (%)
5.4 PLSR CLUSTER ANALYSIS
PARTIAL LEAST SQUARES 5.2
Wet chemistry

REGRESSION METHOD 5.0

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
The partial least squares regression (PLSR) method in 4.8
on the possibility to identify and group similar data sets,
HighScore: 4.6 and identify the most representative data sets while
• User-friendly pointing out outliers.
4.4
• Truly statistical approach that compares data to The cluster analysis tool implemented in HighScore makes
real-life calibrations and does not require the lengthy 4.2 this analysis smooth and easy.
simulation and fitting of a sample model.
0 4 8 12 16 20 24 28 32 36
• Rapid and direct correlation of measured data to the
sample of interest Sample number
Figure 3. Comparison between wet chemistry and the PLSR
method for the determination of the Fe2+ content in a series of Figure 6. Cluster analysis of fly ash raw materials coming from
As illustrated in Figure 3, the PLSR method offers different sources
mineral samples [1]
considerable time savings over wet chemistry and is just
as reliable.

Investigating the microstructure: Deconcoluting overlapping reflections:

STRAIN & SIZE ANALYSIS PROFILE FIT
Information on the microstructure of crystalline materials For an improved determination of the peaks parameters,
is obtained from the width and the shape of X-ray single profile fitting allows a deconvolution of severely
peak profiles. Before the analysis, HighScore can correct overlapping reflections.
for the instrumental contribution of the line broadening. • Improved extractable parameters:
The results are microstrain and/or crystallite size • Position
information for each peak. For multiple peaks a • Intensity
Williamson-Hall plot can be shown with the average values • Width
[2]. • Shape
• Useful information for: Figure 7. Profile fitting of a lysozyme microcrystalline sample
• Crystallite size
Figure 4. Fitted profile and peak list with FWHM and integral
• Microstrain
breadth (top part) and Gaussian and Lorentzian broadening
contributions with Williamson-Hall plot (bottom part)

Getting insights into disorder and local Digitalizing powder diffraction pattern:
structure: a)
BITMAP-TO-SCAN
PAIR DISTRIBUTION CONVERTER
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
b)
• Bremsstrahlung
• Compton and multiple scattering
• Lorentz polarization

Figure 5. a) Reduced structure function of Zn(CN) 2 measured

at room temperature and b) its corresponding atomic pair Figure 8. Original graphic of the X-ray diffraction pattern of a Figure 9. Rietveld refinement on the converted scan
distribution function calculated within HighScore rust sample published in Powder Diffraction 1, 299 (1986) [3]
6 7
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
Figure 10. Rietveld refinement with HighScore Plus of Fe(IO3)3
measured with Mo Kα radiation
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.
As illustrated in Figure 3, the PLSR method offers
considerable time savings over wet chemistry and is just
as reliable.
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.
[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
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.
Malvern Panalytical’s Rietveld algorithm is an advanced
implementation of widely accepted and proven
technology, continuously developed over the past
decades.
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
Figure 12. After carrying out a Le Bail or Pawley fit, with a few clicks, the possible
• McMaille space groups can be determined using the most advanced algorithm ExtSym [5].
Speeding up your data processing: Carrying out a parametric (time, temperature,
AUTOMATIC
composition, etc.) experiment easily yields a large amount
of data sets to process. With HighScore and the Plus
DATA TREATMENT 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 a 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 FDA 21 CFR Part 11 support
run unattended. Batch programs can contain any In combination with the Malvern Panalytical Audit Trail
sequences of data treatment and analytical functions. (9430 032 959x1) HighScore supports working in a Part
Scripting is available to provide dedicated output for 11 compliant environment. On a stand-alone PC or in a
any Laboratory Information Management System networking environment the authenticity, integrity and
(LIMS). confidentiality of electronic records and signatures are
constantly monitored. This guarantees the complete
Another version of the software – RoboRiet – executes traceability of operational settings, experimental data and
pre-programmed Rietveld analyses in a production analysis results.
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.
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of this information and we shall not be liable for errors contained herein or for damages in connection with the use of this material. Malvern Panalytical reserves the right to change the content in this material at any time without notice.
Disclaimer: Although diligent care has been used to ensure that the information in this material is accurate, nothing herein can be construed to imply any representation or warranty as to the accuracy, correctness or completeness
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