A Major Update of X’Pert HighScore Plus

58th Annual Denver X-Ray Conference 2009Crowne Plaza Hotel, Colorado Springs, Colorado U.S.A.

Dr. Thomas DegenPANalytical B.V.Almelo, The Netherlands

Overview

What’s 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

What’s new - Databases

• Search-Match and pattern retrieval functionalityUnique new option to use multiple databases simultaneously

What’s new - RestrictionsUse crystallographic properties and strings like color, formula, compound name as restrictions and get a live preview of matches passing the applied filters.

What’s new – Search/MatchAdded candidate list clustering to drastically reduce complexity and to remove silly duplicates

What’s new - Databases

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

What’s new – Cluster Analysis

• Cluster AnalysisMuch 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…)

What’s new – Cluster Analysis

Clusters can be removed from the 3D PCA score plot (on demand):

Cluster confidence intervals can be represented by semi-transparent spheres

What’s new – Profile Fitting

• Profile FittingThe 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 Voigtfunction in non-, single-split and double split mode. Another available asymmetry description is the Finger, Cox & Jephcoat algorithm for the pseudo-Voigt function

Peaks can be grouped arbitrarily and different groups can be refined using different profile functions.

What’s new – Profile FittingProfile fitting is executed in automatic or manual (expert) mode

Manual mode:(All refine flags are set manually)

Automatic mode:(Controlled by parameter sets)

What’s new – Profile FittingIndividual 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

What’s new – LP Analysis• Line Profile Analysis

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

Added Williamson-Hall plot with live update during fitting and peak manipulation

The analysis is based on the universal shape concept

Lorentzian and Gaussianbroadening are calculated from basic peak features like FWHM and shape

What’s 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

What’s new – Charge FlippingThe 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

What’s new – Charge FlippingThe viewer can also be used to overlay the solved (or a model) structure, to show electron density surfaces and to visualize (difference) Fourier maps

What’s new - Scripting• Completely revised scripting support

Visual debugger for user scripts

Tooltip evaluation of variables

Option to set break points

Visualization of the script content(Code Explorer)

Summary

• DEMO

X’Pert 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 willfind. But it clearly lacks:

1) The user friendly and advanced cluster analysis

2) The scripting interface that gives users total controlover all program features and allows full automation

X’Pert HighScore Plus 3.0If 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.

X’Pert 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!

X’Pert HighScore Plus 3.0TOPAS 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 can’t be connected easily

4) It is bound to one PC only

X’Pert HighScore Plus 3.0TOPAS 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.

X’Pert HighScore Plus 3.0Still, 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

X’Pert 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

X’Pert 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 de-convolute 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).

X’Pert HighScore Plus 3.0The 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.