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X'Pert HighScore Plus: A Comprehensive Guide to Cluster Analysis and Rietveld Refinements



What is X'Pert HighScore Plus and why you need it




If you are working with X-ray powder diffraction (XRD) or neutron diffraction data, you know how challenging it can be to identify, analyze, and refine the phases and structures in your samples. You need a powerful and reliable software tool that can handle all your data processing needs and help you achieve accurate and reliable results.




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That's where X'Pert HighScore Plus comes in. X'Pert HighScore Plus is a complete full powder pattern analysis tool that unites phase identification, crystallographic analysis, cluster analysis, and Rietveld calculations in one software package covering all common powder diffraction applications. It is developed by PANalytical BV, a leading provider of X-ray solutions for the pharmaceutical, materials, mining, and other industries.


In this article, we will introduce you to the main features and benefits of X'Pert HighScore Plus, show you how to download it for free from various sources, and give you some tips on how to use it effectively for your research or work.


X'Pert HighScore Plus features and benefits




X'Pert HighScore Plus offers a comprehensive set of tools and functions for powder pattern analysis, including:


Search-match-identification of powder patterns




The search-match algorithm in X'Pert HighScore Plus combines peak and net profile data in a single search step, which usually produces the most reliable results. On demand you can use peak or profile data individually or instantly re-score the existing candidates list based on whatever input you prefer.


X'Pert HighScore Plus uses the International Centre for Diffraction Data (ICDD) PDF databases as well as user-defined databases for phase identification. You can also create your own reference patterns from crystal structure data or experimental data. You can compare multiple phases simultaneously and visualize their contributions to the total pattern. You can also perform quantitative phase analysis using various methods such as RIR, Rietveld, or reference intensity ratio.


Crystallographic analysis and indexing of phases




X'Pert HighScore Plus contains three classical indexing routines plus the McMaille random-search/grid-search routine. The unit cell refinement and a space group test on either the full profile (Le Bail fit) or on indexed peaks complete the analysis.


You can also perform crystal structure solution and refinement using direct methods or simulated annealing. You can visualize the crystal structures in 3D and export them to CIF or other formats. You can also calculate various crystallographic properties such as bond lengths, bond angles, coordination numbers, symmetry elements, etc.


Rietveld refinements of powder or neutron data




Rietveld analysis of powder or neutron data is easy with X'Pert HighScore Plus. Automatic strategies and batches support the novice user. The refinement control displays a complete picture of all parameters, limits and constraints involved. Six different profile functions fit to all optics of common diffraction instruments.


You can refine various parameters such as lattice constants, atomic positions, occupancies, thermal factors, background, peak shape, preferred orientation, microstrain, etc. You can also perform simultaneous refinements of multiple patterns from different sources such as synchrotron, neutron, or laboratory data. You can also perform constrained refinements using restraints or rigid bodies.


Cluster analysis of large data sets




Cluster analysis greatly simplifies the analysis of large amounts of data. It automatically sorts all closely related scans of an experiment into clusters and marks the most representative scan of each cluster, as well as outlying patterns. Cluster analysis is useful for non-ambient experiments, mining samples and soil mapping, for synthesis experiments such as zeolites, and for finding polymorphs and solvates in drug development. X'Pert HighScore can process up to 50 scans simultaneously per cluster analysis.


You can also perform principal component analysis (PCA) to reduce the dimensionality of your data and identify the main factors that influence your results. You can also perform multivariate curve resolution (MCR) to separate overlapping peaks and extract pure component profiles.


How to download X'Pert HighScore Plus for free




X'Pert HighScore Plus is a commercial software that requires a license to use. However, there are some ways to download it for free from various sources online. Here are some of them:


Download from the official website




The official website of PANalytical BV offers a free trial version of X'Pert HighScore Plus that you can download after filling out a registration form. The trial version is valid for 30 days and has some limitations such as restricted database access and limited number of scans per session. You can download the trial version here: https://www.malvernpanalytical.com/en/products/software/xpert-highscore-plus/download-trial-version


Download from ResearchGate




ResearchGate is a social network for researchers where you can ask questions, get answers, share publications, and find collaborators. Some researchers have uploaded their copies of X'Pert HighScore Plus on ResearchGate for others to download. However, these copies may not be updated or compatible with your system. You can search for X'Pert HighScore Plus on ResearchGate here: https://www.researchgate.net/search?q=X%27Pert+HighScore+Plus


Download from Iran Mavad




Iran Mavad is a website that provides various materials science resources such as books, software, databases, etc. They have uploaded a copy of X'Pert HighScore Plus Ver. 3 + PDF2 2013 on their website that you can download for free after registering an account. However, this copy may not be updated or compatible with your system either. You can download it here: https://iran-mavad.com/xpert-highscore.html


How to use X'Pert HighScore Plus effectively




Once you have downloaded and installed X'Pert HighScore Plus on your computer, you can start using it for your powder pattern analysis tasks. Here are some tips on how to use it effectively:


Import your data files




X'Pert HighScore Plus supports various data formats such as .dat,.cpi,.sd,.rd,.raw,.xye,.uxd,.asc,.csv,.txt,.dif,.gda,.esd,.chi,.uxd,.xrdml,.rda,.rdb,.rsm,.rsn,.xml,.gsas,.gsa,.gss,.gsl,.gsp,.gsw,.gsx,.gsy,.gsz etc. You can import your data files by clicking on File > Import Data Files... or by dragging and dropping them into the main window.


Choose your analysis options




X'Pert HighScore Plus offers various analysis options that you can access from the toolbar or the menu bar. For example:


  • To perform phase identification, click on Search/Match > Start Search/Match...



  • To perform crystallographic analysis, click on Crystallography > Indexing...



  • To perform Rietveld refinements, click on Refinement > Start Rietveld Refinement...



  • To perform cluster analysis, click on Cluster Analysis > Start Cluster Analysis...



  • To perform PCA or MCR, click on Multivariate Analysis > Start PCA/MCR...



You can also customize your analysis options by clicking on Options > Preferences... or by right-clicking on any item in the main window.


Interpret your results and reports




), Structure Graphics Window (SGW), Report Window (RW), etc. You can view and edit your results in these windows by using various tools and functions such as zooming, panning, scaling, annotating, exporting, printing, etc. You can also generate reports of your results by clicking on Report > Generate Report... or by right-clicking on any item in the main window.


Conclusion and FAQs




X'Pert HighScore Plus is a powerful and comprehensive software tool for powder pattern analysis that can help you achieve accurate and reliable results for your research or work. It offers various features and benefits such as search-match-identification, crystallographic analysis, Rietveld refinements, cluster analysis, and more. You can download it for free from various sources online such as the official website, ResearchGate, or Iran Mavad. You can also use it effectively by importing your data files, choosing your analysis options, and interpreting your results and reports.


Here are some frequently asked questions about X'Pert HighScore Plus:


Q: What are the system requirements for X'Pert HighScore Plus?




A: According to the official website, the minimum system requirements for X'Pert HighScore Plus are:


  • Windows 7 or higher (32-bit or 64-bit)



  • Intel Core i3 processor or equivalent



  • 4 GB RAM



  • 1 GB free disk space



  • 1024 x 768 screen resolution



  • Internet connection for activation and updates



Q: How can I get a license for X'Pert HighScore Plus?




A: If you want to use X'Pert HighScore Plus beyond the trial period or without any limitations, you need to purchase a license from PANalytical BV or their authorized distributors. You can contact them here: https://www.malvernpanalytical.com/en/contact-us


Q: How can I get support for X'Pert HighScore Plus?




A: If you have any questions or issues with X'Pert HighScore Plus, you can get support from PANalytical BV or their authorized distributors. You can also access the online help file by clicking on Help > Contents... or by pressing F1. You can also visit the online forum here: https://www.malvernpanalytical.com/en/support/forum/xpert-highscore-plus


Q: How can I learn more about X'Pert HighScore Plus?




A: If you want to learn more about X'Pert HighScore Plus, you can access various resources such as tutorials, manuals, videos, webinars, etc. You can find them here: https://www.malvernpanalytical.com/en/learn/knowledge-center/software/xpert-highscore-plus


Q: How can I cite X'Pert HighScore Plus in my publications?




A: If you use X'Pert HighScore Plus in your publications, you should cite it as follows:


PANalytical BV. (2023). X'Pert HighScore Plus (Version 5.0) [Computer software]. Almelo, The Netherlands.



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