Hello everyone,
I have just started using Xpert highscore for analyzing my XRD raw data. I have access to PDF2 database(Powder diffraction file) using my university license. I have also just started using reitveld analysis for quantification analysis of my matched phases. The problem is the reference cards for my phases don't have the necessary structural information. Then I found out that ICSD database, to which my institute has access to, has the necessary structural information for the reference cards that I require. Now I am facing trouble on how to proceed further.
Do I
1) Integrate the structural information found from ICSD database in the corresponding PDF2 reference cards ?
2) Create a new custom database in XPert using all the required cards?
Is the first option even possible? if yes, how to do that? or is the second option more easier?
I am pretty new to this, so sorry if this sounds like a basic doubt. Any help will be appreciated
Dear Omkar Kedge, when you confirmed the qualitative analysis (search-match) then you can do is go to Crystallographic Open Database and use the information from PDF2 to find the structural information (*.CIF). Let me know if you find any problems.
http://www.crystallography.net/cod/search.html
Or you can do a semi-quantitative with just the PDF-2, but of course, the result is not as accurate as Rietveld refinement.
Dear Omkar Kedge ,
Xpert highscore uses a particular data format, already exported for it, such as in COD (crystallographic Open Database) go to
http://www.crystallography.net/cod/new.html
and download the newer database in the necessary format.
As you use the database to match the working phase of interest, you may straightly use it to run the refinement, just inside highscore.
I suggest running some tutorials on Highscore before trying to dun your refinement, to feel and understand the principles of the program and the necessary routines.
Best regards,
WNM
Dear Omkar Kedge ,
if you have the ICSD database available, then in the ICSD retrieval software you can export structures as CIF or CRY files. These structures can be loaded/inserted in HighScore(Plus) and either be used for Rietveld refinements directly or you can create a Reference Database for Search/Match from those structure files. But as mentioned before by Wagner Da Nova Mussel and Maykel Manawan, the easiest way is to just use the COD database.
Simply go to:
https://www.crystallography.net/cod/archives/2021/PANalytical/
Download the COD2021.HSRDB file and announce it in the HighScore database manager window.
When you do search/match using this database you are sure that the found Reference Patterns also contain the required structure data for Rietveld fits.
Thomas Degen Maykel Manawan Wagner Da Nova Mussel Thank you all for taking out the time to answer my question. I tried using the COD database intially but a lot of my expected phases are not present in the COD database.
How do I create a custom database using the ICSD cif files to carry reitveld refinement ? My main aim is to get the crystal lattice parameters to figure out if dopants are entering the crystal structure and do quantitative analysis of my matched phases.
Dear Omkar Kedge ,
I have used HighScore with the already present COD database files. I don't know if there is a simple step in database creation. I guess the necessary file format would be described in the manual. In fact, any already existing database needs to be compiled in the accepted format for your fitting software.
Match from CrystalImpact (http://www.crystalimpact.com/match/Default.htm), is proprietary software. Nevertheless, it is possible to download and use it for some days in demo mode, creating a personal database by importing the necessary CIF files.
If you mean to create your personal CIF files, usually they are built as the final process of fitting a phase by Rietveld algorithms such as FullProf (https://www.ill.eu/sites/fullprof/php/downloads.html) among others, that allows the output fitting saved as a CIF file. Therefore it is necessary a structural model CIF file to start the fitting process, in close similarity of your sample.
Best regards,
WNM
Hello Omkar Kedge it is very easy in HighScore to create a UserDatabase from any structure files, like .CIF or .CRY.
You just insert these files into an empty HighScore document (File => Insert...). Then you go to the "Refinement Control" tab (there you should see structures from the FIles). Right-click and in the context menu choose "Add all Phases to User Reference Database".
This will calculate stick patterns and put these together with the structures into the currently active database.
Make sure that ONE "Writable" database is active in the Database Manager window (Customize=> Manage Databases...), otherwise, that menu entry is disabled. You can control the calculated 2Theta range under Customize => Program Settings => Simulation (min./max. angle on the bottom ).
I added a PDF file explaining all the Database options in some more detail.
Best regards.
Thomas
Thomas Degen Thank you so much for providing the answer. I could create my database!
Dear Omkar Kedge, I have a commercial database. Unfortunately, I can't share it here. You can message me if you need a particular CIF and further carry out the Rietveld refinement in case you needed.
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