Phase identification from XRD data with Profex

[@profextutorials2325]

The full-pattern search-match algorithm in Profex is derived from the following open-access publication: Lutterotti, L., Pilliere, H., Fontugne, C., Boullay, P. & Chateigner, D. (2019). "Full-profile search-match by the Rietveld method" J. Appl. Cryst. 52, 587-598. doi.org/10.1107/S160057671900342X Please cite when using the search-match module for your studies.

[@srk21994]

This channel is quite underrated.

[@xolv6451]

very well made tutorial!! A pleasure to follow! The installation of ver 5.01 went super smoothly. It also apparently reckognizes the correct raw data format by dragging the datafile onto the app, for bruker raw data. Very pleased.

[@PanagiotisAngelopoulos-qd9qy]

Congratulations for the project. It helps a lot and makes Rietvelt method more easy to apply.

[@gabrielramatispuglieseandr3859]

Excellent video! Greetings from Brazil!

[@dikshanshs]

Thanks For the application and Tutorial. I will recommend it to my department.🥰

[@bedtimestories120]

Very informative and easy explanations. Thank you very much.

[@muratozen7755]

I have to say, this is an excellent tutorial. Thanks! ...Looking out for more tutorials such as this one.

[@Patikirisasid]

Thank you very much for your excellent software and tutorial.

[@Ruslantuber]

Great video lesson!

[@Ruslantuber]

Hello! Many thanks for these instructions. Could you help me, which instrument configuration should I use for D6 Phaser with SSD 160-2 detector?

[@profextutorials2325]

There is no D6 configuration in Profex yet. You need to create a new one. If you want me to help you with it, please go to the support page on the Profex website to find the support email address. Then send me one of your original Brml files to this address. I may be able to find the necessary hardware information in the file. Ideally, send me a scan of the NIST LaB6 standard or something equivalent.

[@Physicistdr]

Profex is a awsame program. Thanks.

[@Bloodyelsbells]

Great tutorial! Quick question... how much of an issue is it if the instrument I used isn't on the instrument configuration list? I used a Philips PW1710 diffractometer, which I know is an old model, but is there something else I can click on that will give accurate results? Thanks!

[@profextutorials2325]

If you find a configuration with exactly the same optical setup as your instrument, it will work just fine. But some modern instruments are highly modular (e.g. Empyrean or D8) and there is no guarantee that two such instruments use the same setup. Most likely they don't. Your old instrument should be relatively straight forward to configure in Profex. I usually open a configuration with a similar name, save it under a new name, and then I go though all the optical elements from tube to detector and check/fix the parameters. The advantage of old devices is that they usually don't use any fancy undocumented optics.

[@Astromagine]

Really good video, thanks.

[@nzizaprotv7143]

hello I would ask you how do you do if all phases are in red color at result found after search-match none is in green color

[@anastasiazakharanka4614]

You're awesome!!!! Thank you so much for your super useful and great software! Sure, the tutorial helps a lot too. Good luck with your work and business 😊👏

[@profextutorials2325]

Thanks! Much appreciated :)

[@TravelNorthEast008]

i have downloaded but couldn't find the Clay Minerals directory in phases. where can i download from. please reply

[@AlexanderStubai]

Danke Herr Döbelin!

[@mohamedfadhali9917]

thank you.. could you please specify what to select for instrumnet if data was taken by PROTO xrd system

[@profextutorials2325]

There is no such configuration bundled with Profex. You need to create a new one. Check out the video tutorial "instrument configurations" for more information.

[@saoud79]

Thanks a lot for this tutorial. I could'nt find my instrument Bruker D8 advance in the tab: search phases/control/instrument configuration at 16:11. How to solve this issue? Thanks

[@profextutorials2325]

Have you saved all 4 files belonging to your instrument configuration (*.sav, *.ger, *.geq, *.tpl) in one of the active device repositories? You will find the active repositories in the "locations" menu. If it still doesn't work, I need more information. In that case please follow the instructions on the Profex support website.

[@sureshpalla9061]

I am unable to plot with rigaku rasx data, kindly provide the clarification on the same. When I am following the steps to open demo raw data of bruker or pananalytical xrdml, I got the plot. But with rigaku rasx I am unable to get it.

[@profextutorials2325]

For the record, we solved it by email. The import filter for Rasx files was buggy. It is fixed now.

[@ahmadk1195]

Amazing! Thank you

[@piyawathtapsanit4294]

Thanks very much. Your work is very helpful. Could you explain more about setting up instrument in Search/Match windows? How can I know about this information when I applied specific XRD machine (like Bruker D8)?

[@deborarodriguesrocha2262]

Thank you so much, it helped me a lot!

[@mohammeds.53]

It says it is unable to detect the phase; when I try to run a search, no results come up. I don't know why!!

[@profextutorials2325]

Your chemical restrictions are probably so strict that no phase in the repositories fulfills them.

[@rener7231]

Thanks a lot. I am just not completely sure of how to choose the right secondary phases. E.G., the choice to take hydroxy apatite instead of CDHA was just due to its higher simplicity, so minor changes in peak position would originate from slight deviations for the sample properties which would later be refined? Or should I decide based on the peak intensity ratios or rather the peak positions? Or is this a general limitation for XRD for studying such detail level?

[@halbsewell1792]

Your videos are incredibly helpful, I appreciate the time you take to create and post them. I do have a question, have you ever used Profex to look at clay fraction samples? I’m having trouble identifying phases like smectite, kaolinite, illite etc.. The reason I feel like something isn’t working correctly is because even when I put in a kaolinite standard it doesn’t want to identify kaolinite.

[@profextutorials2325]

I can only guess that maybe there is too much preferred orientation. When you display the kaolinite hkl lines from the reference structures box, do they line up with the measured peaks? And are the relative intensities similar?

[@halbsewell1792]

@@profextutorials2325 they seem to be offset slightly to the left but the intensities seem to match relatively well.

[@profextutorials2325]

@Hal B Sewell OK, another idea: if search - match does not work, make sure that the wavelength is set up correctly on the "controls" page of the search - match module. If the wrong wavelength is used, it will search for peaks at totally wrong positions.

[@bodhpatr]

has Clay mineral PST been removed from the Directory of version 4.3.3? BGMN bundle has the best result provider for clay minerals. Please add it.

[@profextutorials2325]

It was renamed to Cement-PST because it actually contains mostly cement phases. You may have to run 'tools - index structure files' to update the internal database.

[@lionwolf]

Excellent tutorial. Have a question. Why do all search match phases are below 60 2theta? My raw scan is from 20 to 90 2theta. How can I change interval for search-match option. PS. When I run search-match and change "max angle" peaks under 60 are identified, but it does not work for "hand choice".

[@profextutorials2325]

The hkl lines in the reference structures are only calculated up to 60° by default to safe time during indexing. If you want to calculate them up to 90°, do the following: 1. Go to “Edit-> Preferences” 2. Go to the page “BGMN -> Reference structures”, and there to the tab “Database File” 3. Click “Clear buffer” 4. Set “hkl reference line range” o 90° 5. Close the dialog 6. Run “Tools -> Index reference structures” Now the lines should be drawn up tp 90°.

[@algaroosh]

pinned phase is not shown in my software? Do you know why?

[@khalilnaciri2547]

Thank you for your clear explanation, Please how to show the chemical composition of Hydroxyapatite on profex

[@profextutorials2325]

@Khalil NACIRI You need to open the chemical composition table from "Windows -> Chemical composition". It usually opens somewhere in the bottom-right corner of the Profex main window. Maybe behind the "Refined parameters" window. Once the chemical composition windows is open, you may have to assign the correct quantity GOAL to each phase. The "weighted total" composition at the bottom is only calculated when all phases were assigned a quantity goal. By default, the table shows oxide weight percent. If you prefer elemental weight or atomic percent, you can change it in "Edit -> Preferences -> Chemical composition -> Calculate composition in ...".

[@khalilnaciri2547]

@@profextutorials2325 Thank you very much

[@vimbainashelorrainedzimban1462]

Thank you a lot for this tutorial. I have one problem. My instrument configuration under the search/match windows is greyed out so I am unable to choose the RMS-D8-ADS-15-LynxEyeXE instrument you selected.

[@profextutorials2325]

@Vimbainashe Lorraine Dzimbanhete I am not sure, I can't reproduce the problem here. Is it reproducible on your system? Does it still occur after restarting Profex? If you can't fix it yourself, please contact me by e-mail at support_at_profex-xrd_dot_org.

[@yemanegebreselassie2931]

Dear Sir, Thank you so much for the nice work and best tutorial ever. But when I work with my data and click the Run search-match one popup dialog box comes with '' no phase retrieved from database'' which notified me to check ''please check the following - at least one structure repository is checked on the ''Phases'' page - At least one phase fulfills the restrictions on the ''Restrictions'' page Note: my XRD data is from the sludge of electrocoagulation process of textile wastewater using the aluminum electrodes. Thanks

[@profextutorials2325]

This warning appears when your combination of selected repositories and restrictions results in 0 possible matches. Assuming that you did not only select empty repositories, I guess that your restrictions are too strict and none of the phases in the selected repos fulfills the chemical restrictions.

[@user-Matter]

I can't check the directories of the repository, and no results are shown.

[@profextutorials2325]

Please make sure that you are using version 4.3.2a or 4.3.3. What you describe sounds like a bug in version 4.3.2.

[@airefetalosadoh]

What does the fraction in the results section indicate?

[@profextutorials2325]

The phase composition by weight fractions.

[@hoseinghaedi5598]

Thanks for the user-friendly and software and great Tutorial. What is important to me is the phase identification of mesoporous silica materials at low angle XRD from 0.5 theta to 5 theta. I cannot find the phase of my materials through this software. What is your suggestion?

[@profextutorials2325]

@Hosein Ghaedi Do you find your phases in the COD database? If yes, check out the video "accessing the COD database" on this channel. It shows how to import phases from COD in Profex.

[@rizwanmuneer1607]

Hello. I installed the software as per given instructions. It is excellent and working fine with the dataset provided by you, and giving results. But, when I use my RAW file (.raw), it doesn't respond. It is showing the scan but no results. What could be the possible problem and how can I fix it? Thanks!

[@profextutorials2325]

Hi, I need more information. What exactly are the steps you performed, and at which point does it stop working?

[@lone.tawseef1836]

great to watch your excellent tutorials sir thank you. But when I run for search match, no results appear at the right (under Results). please guide me sir

[@rizwanmuneer1607]

Same issue with me

[@rizwanmuneer1607]

This free software doesn't work.

[@albo5194]

same.. any solution?

[@user-Matter]

I ran the program as an administrator and it worked on Win10! Also, don't touch the restriction part if you don't know much about chemistry. I didn't set up any restrictions and it worked very well.

[@luisborjacastro3186]

I have diffraction patters measured with Cobalt source, Is it possible to use Profex for phase Identification?

[@profextutorials2325]

Yes, you can select cobalt radiation for search-match on the controls page. See 16:40 in the video.

[@dr.shahidramay6728]

Is it possible to add pdf2 standard database or COD database?

[@profextutorials2325]

Sorry, it is not possible at the moment. Please check out tutorial No. 12. It explains why and how to work around this limitation.

[@mayurrana5200]

sir, i am not able open my image even after conversion in raw file.please suggest soltion to this problem

[@profextutorials2325]

What image do you want to open in Profex? It is not an image processing software.

[@shabbirmadad7448]

Is it possible to add new phases in the library because I am unable to find potassium aluminum silicate.

[@profextutorials2325]

Yes it is. Please check the video on importing structure files: kzbin.info/www/bejne/iKSsnGeha9OisKc

[@clipdice7830]

Thank you very much, could someone tell me how can i save when my identification is done?? PLEASE

[@profextutorials2325]

Match lists can't be saved, sorry.

[@dhananjaykp9115]

thanks a lot

[@abhi8deesh]

This tutorial is really helpful. Thank you for that. I use Profex 5.0 but my directory shows only 91 phases. Am wondering why? if you could pls advise

[@profextutorials2325]

I'm not sure what is going wrong. You can try running "tools -> Index new structure files" to update the structure database. If it doesn't help, please go to the support page on the Profex website, search for the support email address, and contact me by email. It's easier for me to provide support by email.

[@muireannh5946]

None of the str data that appears when I search match goes above 60deg. Is there a reason for this? I know that the CIFs I have uploaded contain this data so I am curious as to why it doesn't show in the scan. Great video by the way!!

[@profextutorials2325]

Since I've been asked this question several times, I just uploaded a video explaining how to change the upper limit of hkl reflections: m.kzbin.info/www/bejne/m4O4h5qJZ9R-j7s

[@ricksbelato8712]

is the height of the peak (y-axis) have to be in the same exact height with the reference structure to determining the suitable phase?

[@profextutorials2325]

No, they can differ quite a bit for various reasons and still be the correct phase.

[@ricksbelato8712]

@@profextutorials2325 is it also apply to the 2theta or d-spacing (x-axis) values?

[@miku1983]

i cant select instrument (at 16:07) for some reason :(

[@debkrishnadey7829]

Can it be used to identify all the zeolite phases?

[@profextutorials2325]

No, the included structure database contains some zeolites, but not nearly all of them. Check out my video on phase identification with QualX on this channel. It shows how to use QualX (free but Windows only) for identification and Profex for refinement / quantification of phases.

[@profextutorials2325]

m.kzbin.info/www/bejne/l5SwfGWwbMmSh7s

[@JK-xe3nu]

Nice tutorial! How could I plot the xrd data from txt. file?

[@profextutorials2325]

@JK 32 if you change the file extension to *.xy, Profex may recognize the format. But it also depends on how the data is structured in the file.

[@TheJuliusCo]

How can I colaborate to translate this great tutorial series to Spanish?

[@profextutorials2325]

That would be great! Please find my email address here www.profex-xrd.org/?page_id=139 And contact me to discuss the details.

[@mayurrana5200]

getting no import filter found error again again