A Major Update of XPert HighScore Plus

58th Annual Denver X-Ray

Conference 2009
Crowne Plaza Hotel, Colorado
Springs, Colorado U.S.A.

Dr. Thomas Degen

PANalytical B.V.
Almelo, The Netherlands

Overview
Whats new in HighScore Plus Version 3.0:
1. Search/Match, Pattern Retrieval & Databases
2. Cluster Analysis
3. Profile Fitting
4. Line Profile Analysis
5. Charge flipping
6. Scripting

Whats new - Databases

Search-Match and pattern retrieval
Unique
new option to use multiple databases simultaneously
functionality

Whats new - Restrictions

Use crystallographic properties and strings like color, formula, compound name
as restrictions and get a live preview of matches passing the applied filters.

Whats new Search/Match

Added candidate list clustering to drastically reduce complexity and to
remove silly duplicates

Whats new - Databases

More additions:
Support for measured reference profiles (Available since PDF4+ release 2008)
Graphical semi-transparent thumbnail hints for reference patterns
Support for mass conversion of CIF files from a folder to a reference database
Completely redesigned edit user pattern dialog

Whats new Cluster Analysis

Cluster Analysis
Much faster than before, speed up by a factor 5 -10 depending on data type
and scoring settings
Clustering now includes more scoring methods like Spearmans Rho or
Pearsons R for easy comparison of non-XRPD like data sets (Raman, IR, NMR)

Whats new Cluster Analysis

Cluster confidence intervals can be represented by semi-transparent spheres
Clusters can be removed from the
3D PCA score plot (on demand):

Whats new Profile Fitting

Profile Fitting
The Profile fitting uses a new, state of
the art, bound constraint parameter
estimation (BCPE) algorithm that never
diverges
Available profile functions are
PearsonVII, pseudo-Voigt and Voigt
function in non-, single-split and double
split mode. Another available
asymmetry description is the Finger, Cox
& Jephcoat algorithm for the pseudoVoigt function
Peaks can be grouped arbitrarily and
different groups can be refined using
different profile functions.

Whats new Profile Fitting

Profile fitting is executed in automatic or manual (expert) mode
Automatic mode:
(Controlled by parameter sets)

Manual mode:
(All refine flags are set manually)

Whats new Profile Fitting

Individual peak profiles can be shown as line, hatched or solid (with blending)
All peak parameters can be changed graphically and all corresponding views
are updated in real-time

Whats new LP Analysis

Line Profile Analysis
Added Williamson-Hall plot with live update during fitting and peak
manipulation
The analysis is based
on the universal
shape concept
Lorentzian and
Gaussian
broadening are
calculated from basic
peak features like
FWHM and shape
Single line method for individual peak analysis, after:
T.H. de Keijser, J.L. Langford, E.J. Mittemeijer and A.B.P. Vogels, J. Appl. Cryst. (1982), 15, 308 - 314

Whats new Charge Flipping

Charge Flipping / Fourier Analysis
Integration of the Superflip package by Lukas Palatinus from the EPFL
(Ecole Politechnique Federale de Lausanne). This charge flipping software
package can simply be started by a mouse click
after a LeBail or Pawley fit

Whats new Charge Flipping

The progress of the structure solution can be followed graphically in a new
OpenGL electron density/structure viewer that supports 2D/3D meshes, point
clouds and surfaces
The electron density map peaks can be shown as
a full list or reduced to symmetry dependent
positions, hiding equivalent positions behind
plus signs. The currently focused peak in the list
is marked too in the 3D plot

Whats new Charge Flipping

The viewer can also be used to overlay the solved (or a model) structure, to
show electron density surfaces and to visualize (difference) Fourier maps

Whats new - Scripting

Completely revised scripting support
Visual debugger for user scripts

Option to set break points

Tooltip evaluation of variables

Visualization of the script content

(Code Explorer)

Summary

DEMO

XPert HighScore Plus 3.0

How do we position against similar products from the
competition?
There is no similar product!
The full MDI JADE package is the closest match you will
find. But it clearly lacks:
1) The user friendly and advanced cluster analysis
2) The scripting interface that gives users total control
over all program features and allows full automation

XPert HighScore Plus 3.0

If you do a further comparison with JADE you will find
that HS+ shows a much neater and seamless integration
of analysis features. JADE is more a loose conglomerate
of packages.
This makes HS+ the premier software package for people
that require more than one XRPD analysis feature in their
daily work.
Typical example:
Execute a phase identification and then proceed with an
Rietveld analysis to get quantitative results.

XPert HighScore Plus 3.0

If you compare HS+ with Bruker software you need three
software packages to get the full HS+ functionality!
TOPAS + EVA + POLYSNAP
This is deadly expensive, in addition these packages have
completely different user interfaces and do not interact
at all!

XPert HighScore Plus 3.0

TOPAS disadvantages:
1) Usage of scripting is required even for fairly simple
tasks. Without scripting you will never unleash the full
power of TOPAS
2) The scripting language is homebrewed/proprietary, not
a standard programming language like in HS+
3) No (connection to) phase analysis or clustering
features. The available extra packages have a
completely different UI and cant be connected easily
4) It is bound to one PC only

XPert HighScore Plus 3.0

TOPAS disadvantages continued:
5) No simple drag and drop automation (User Batches)
like in HS+
6) No full trailing facilities like in HS+ (File => Properties
=> History)
7) No multistep Undo/Redo functionality
The main HS+ advantage is the tight and neat
integration of all available XRPD analysis and
treatment methods.

XPert HighScore Plus 3.0

Still, to take full advantage of HS+, people should follow
the HS+ course. See the definite customer testimonial:
In my nearly 35 years of industrial experience and workshop training, I have seldom
taken away as much as I did from this class. I would easily rate it in the top 3 of all
the classes I've taken. This is due in large part to the range and depth of experience of
the instructors. I was very impressed with the open sharing and professionalism of all
involved. Even better, this was a fun (even if intense) class and I see plenty of
opportunity to exploit significant personal and professional benefits from what we
discussed in this short period of time..

HS+ disadvantages:
1) HS+ does not yet contain handling of rigid bodies =>
No Rietveld refinement of bigger organic molecules
2) HS+ just contains Charge Flipping for structure
solution. No other (direct space) methods are included

XPert HighScore Plus 3.0

Which customer or potential customer will benefit the
most from the new HS+ version?
Most of the customers, because the greatest new
features are all in the basic (HighScore) package:
1) Simultaneous use of multiple database (like for
example: PDF4 Organics + PDF2 + user database) =>
Unique feature
2) Candidate clustering to clean the candidate list from
doublets => Unique feature

XPert HighScore Plus 3.0

3) Immediate feedback and a fuzzy text search for
retrieving patterns or applying restrictions => Unique
feature
4) Very stable and fast profile fitting to easily deconvolute even very complex patterns with
asymmetric peaks
5) Basic size strain analysis using the Williamson Hall plot
=> Size/strain analysis is new in HighScore!
For people that are frequently using cluster analysis this
upgrade is a must because of the huge performance
increase (5 to 10 times faster).

XPert HighScore Plus 3.0

The HS+ cluster analysis functionality is now also very
appealing for people that want to cluster non XRPD data
like IR, Raman, UV or NMR traces.
We are currently in contact with Perkin Elmer GB. They
have no own clustering software package and want to
sell HS+ to those customers that are interested in cluster
analysis.
The new version, you may have noticed that already,
includes lots of new 3D eye candy. These features are
quite easy to demonstrate and they surely will make a
good impression.