A Major Update of X’Pert HighScore Plus58th 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 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 Unique new option to use multiple databases simultaneously functionality . formula.What’s new . compound name as restrictions and get a live preview of matches passing the applied filters.Restrictions Use crystallographic properties and strings like color. . What’s new – Search/Match Added 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 patterns Support for mass conversion of CIF files from a folder to a reference database Completely redesigned edit user pattern dialog . NMR…) . 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.What’s new – Cluster Analysis • Cluster Analysis Much faster than before. What’s 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): . Cox & Jephcoat algorithm for the pseudoVoigt function Peaks can be grouped arbitrarily and different groups can be refined using different profile functions. bound constraint parameter estimation (BCPE) algorithm that never diverges Available profile functions are PearsonVII. . state of the art. single-split and double split mode. pseudo-Voigt and Voigt function in non-.What’s new – Profile Fitting • Profile Fitting The Profile fitting uses a new. Another available asymmetry description is the Finger. What’s 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) . hatched or solid (with blending) All peak parameters can be changed graphically and all corresponding views are updated in real-time .What’s new – Profile Fitting Individual peak profiles can be shown as line. Appl. 15. Langford. J.L. (1982). J.What’s 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. de Keijser.P.B.H. after: T. Cryst. Mittemeijer and A. E.314 . Vogels.J. 308 . This charge flipping software package can simply be started by a mouse click after a LeBail or Pawley fit .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). point clouds and surfaces The electron density map peaks can be shown as a full list or reduced to symmetry dependent positions. The currently focused peak in the list is marked too in the 3D plot . hiding equivalent positions behind plus signs.What’s 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. to show electron density surfaces and to visualize (difference) Fourier maps .What’s new – Charge Flipping The viewer can also be used to overlay the solved (or a model) structure. 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) .What’s new . Summary • DEMO . 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 .X’Pert HighScore Plus 3. JADE is more a loose conglomerate of packages.0 If you do a further comparison with JADE you will find that HS+ shows a much neater and seamless integration of analysis features. .X’Pert HighScore Plus 3. Typical example: Execute a phase identification and then proceed with an Rietveld analysis to get quantitative results. This makes HS+ the premier software package for people that require more than one XRPD analysis feature in their daily work. X’Pert HighScore Plus 3. in addition these packages have completely different user interfaces and do not interact at all! .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. Without scripting you will never unleash the full power of TOPAS 2) The scripting language is homebrewed/proprietary. The available extra packages have a completely different UI and can’t be connected easily 4) It is bound to one PC only .0 TOPAS disadvantages: 1) Usage of scripting is required even for fairly simple tasks. not a standard programming language like in HS+ 3) No (connection to) phase analysis or clustering features.X’Pert 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. .X’Pert HighScore Plus 3. This is due in large part to the range and depth of experience of the instructors. Even better..X’Pert HighScore Plus 3. I would easily rate it in the top 3 of all the classes I've taken. I was very impressed with the open sharing and professionalism of all involved. people should follow the HS+ course.0 Still. to take full advantage of HS+. I have seldom taken away as much as I did from this class. 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. See the definite customer testimonial: In my nearly 35 years of industrial experience and workshop training. 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…. 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 . 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). .X’Pert HighScore Plus 3. They have no own clustering software package and want to sell HS+ to those customers that are interested in cluster analysis. UV or NMR traces. you may have noticed that already. includes lots of new 3D eye candy. Raman.X’Pert HighScore Plus 3. The new version. These features are quite easy to demonstrate and they surely will make a good impression. We are currently in contact with Perkin Elmer GB.0 The HS+ cluster analysis functionality is now also very appealing for people that want to cluster non XRPD data like IR. .
Report "A Major Update of X'Pert HighScore Plus.pdf"