Profex XRD: Instrument Configurations

[@MichaelHaberl-w2o]

Dankeschön für diese großartige Einführung in das Programm! (Thank you very much for the great introduction to this program!) Great to see that Profex can directly fit data recorded with automatic divergence slits (at least there is an entry for that). I had to convert the intensities to that of a fixed slit before refinements with GSAS-II, but the weights of points at higher 2theta are sometimes off. Hope that Profex does better with that. How does Profex deal with minor artifacts of a K-beta filter such as the absorption edge and residual beta peak or could it refine data without K-beta filter (i.e. calculating the K-beta and possibly even K-gamma peaks)? I found phase quantification of 1-2% LaB6 in Si with GSAS-II to be very tricky as most LaB6 peaks are close to the residual beta peaks or the absorption edge of the much more intense Si peaks (measured on a 975-cut Si single crystal with a PANalytical Empyrean with Mo-X-ray-source with a 75μm Zr-filter)

[@jonataslopes2339]

Thank you for sharing this tutorial. I'm new in pxrd area and would like to use profex in my doctoral thesis. How can I find the Rigaku 600 miniflex instrument settings correctly? I only have access to the *asc file created by Rigaku software. #Headlines from asc file : *TYPE = Raw *CLASS = ASCII CLASS *SAMPLE = LINDEN X122 *COMMENT = *FNAME = *DATE = 30-Oct-19 09:37 *GROUP_COUNT = 1 *GONIO = Standard, 150 *ATTACHMENT = *ASC = 0, 0, 0.000000, 0.000000 *I_MONOCHRO = Manual, 0.000000 *FILTER = None *SLIT_NAME = 0, IncidentSlitBox *SLIT_NAME = 1, ReceivingSlitBox1 *SLIT_NAME = 2, ReceivingSlitBox2 *COUNTER = DteX100, 0 *POS_FORMAT = 0 *SCAN_AXIS = 2theta/theta *MEAS_MODE = Continuous Scanning *TARGET = 29 *XRAY_CHAR = K-ALPHA *WAVE_LENGTH1 = 1.54059 *WAVE_LENGTH2 = 1.54441 *THICKNESS = 0, 0.000000 *MU = 0, 0.000000 *SCAN_MODE = 2theta/theta *SPEED_DIM = sec./step *XUNIT = deg. *YUNIT = counts *SCALE_MODE = 1 *REP_COUNT = 0 *SE_COUNT = 0 *STD_MATERIAL = Unknown, Unknown, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000 *LATT_CONS = 0, Unknown, Unknown, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000 *SEC_COUNT = 1 *TSPEC_SIZE = 0 *EXTRA_SIZE = 0 *MEMO = *BEGIN *GROUP = 0 *START = 4 *STOP = 40 *STEP = 0.02 *OFFSET = -2.000000 *SPEED = 0.24 *SLIT_SPEC = 0, 1.25deg, 0.000000, 0.000000 *SLIT_SPEC = 1, Open, 0.000000, 0.000000 *SLIT_SPEC = 2, Open, 0.000000, 0.000000 *KV = 40 *MA = 15 *LOW = 0.000000 *HIGH = 0.000000 *CTEMPER = 0, 0.000000 *CTEMPER = 1, 0.000000 *CTEMPER = 2, 0.000000 *PAREX = 0, 0.000000 *PAREX = 1, 0.000000 *PAREX = 2, 0.000000 *PAREX = 3, 0.000000 *PAREX = 4, 0.000000 *PAREX = 5, 0.000000 *PAREX = 6, 0.000000 *PAREX = 7, 0.000000 *PAREX = 8, 0.000000 *PAREX = 9, 0.000000 *PAREX = 10, 0.000000 *PAREX = 11, 0.000000 *PAREX = 12, 0.000000 *PAREX = 13, 0.000000 *PAREX = 14, 0.000000 *PAREX = 15, 0.000000 *FULL_SCALE = 0.000000 *INDEX = 0, 0, 0 *COUNT = 1800 Thank you in advance. You are doing a fabulous job with profex software.

[@profextutorials2325]

If you start from one of the existing Miniflex configurations (eg FUB-Miniflex coming with Profex 4.3), you only have to change the divergence slit to fix with 1.25 deg beam angle and remove the anti-scatter and receiving slit in the diffracted beam. This config uses the Dtex ultra detector, whereas yours says Dtex100. I'm not sure if they are different. But that should give you a working configuration according to your asc file.

[@jonataslopes2339]

@@profextutorials2325 Thank you very much!!

[@RBIBIANO]

@@jonataslopes2339 Você conseguiu configurar? Pode me passar os dados inseridos? Meu equipamento é o MiniflexII

[@anastasiazakharanka4614]

You can't imagine how useful is your work! It's something adorable you've done! Thank you very much for making this tutorial. it saved my bachelor thesis. Only one question remains, I'm using a panalytical xpert pro with a secondary beam monochromator, in my xrdml file it's written that - C 1 - 0 0 2 maybe you know how can I know the angle and the distance from sample for writing it in profex. Thank you again!!!

[@profextutorials2325]

Thanks for the kind words! Great to hear that Profex is useful for you. Your monochromator seems to be a conventional graphite crystal using the 002 plane. If your instrument uses CuKalpha radiation, the correct angle is 26.60 degrees. For different radiation you need to calculate the angle using the Bragg equation: Theta = asin(lambda/2d) Lambda is your wavelength, and d is the graphite 002 d spacing. Theta (not 2theta) is the angle of the monochromator. If you don't know the distance from the sample, just enter "goniometer radius + 50mm". I don't think it is that critical as long as the monochromator is placed somewhere after the focus point. Or if you have access to the instrument, take a ruler and try to measure it roughly.

[@anastasiazakharanka4614]

@@profextutorials2325 You're so gorgeous!!! Thank you with all my heart for your explanation. Wish you good luck in your work and life!

[@RBIBIANO]

Estou tendo problemas para configurar o XRD Rigaku Miniflex II, não sei qual arquivo .sav posso usar (o PROFEX fornece 4 arquivos para Rigaku). Os únicos dados que eu tenho do equipamento são: DivSlit: 1,25deg RecSlit: 0,3mm SctSlit: 1,25deg Monochro RS: 0,8mm

[@RBIBIANO]

I was unable to enter the settings before, but I now I used the configuration file that comes with PROFEX, the Rigaku_miniflex file, because the samples were studied in MiniflexII. I got a good refinement, but I can't get less than 3.47 chi square. It is still an excellent result comparing the data with the XRF!!!

[@f1chtl]

Great work! I have now added my detector geometry (was hidden in .brml) file, and now i finally find my peaks! but the issue is: the background level is at 0 for the calculated curve. How would i add a background (without measuring it)? i can select a number of constants for the background, but it seems they dont have any effect...

[@profextutorials2325]

I can't identify the issue based on your description. Please go to the support page on the Profex website and follow the instructions for support requests. The procedure ensures that I get enough information to understand the problem.

[@f1chtl]

@@profextutorials2325 thank you! i have managed to fix it by manually editing the background coefficients in the refinement file. Somehow, they are always set to 0. By increasing it to 5 i get a very good result. Is there a way to set the default to 5?

[@profextutorials2325]

In one of the device repositories (Locations -> Devices) there is a template file for your instrument configuration (*.tpl). You can open it in a text editor and change the value of RU to 5. Or if you delete the RU line, the value will be assigned dynamically during the refinement. After modifying the file, I recommend to save all 4 files for this configuration (*.sav, *.ger, *.geq, *.tpl) in the device repository outside of the Profex program folder. On Windows it is C:\users\\...), which is also listed in Locations -> Devices. Else you will lose the modified files with the next update.

[@miguelvalenciagalindo4497]

Thank you so much for all your helpful videos. I have a question about a problem I'm having with processing the data. We used a Bruker AXS D2 Phaser with an anode of Mo. However, when I add this property to my configuration in the software, I obtain a result not-reasonable. I opened the *.brml file to see the instrument configuration, nevertheless I were not able to find the information you show here. what do you recommend me to do in this case? Thank you

[@eliazancan9076]

Thank you for all these tutorials! I am trying to create a new instrument file, but when selecting the "Edit current FPA configuration" (starting from one of the tutorial files) I get a "the device file was not found" error message. I have tried to remove and reinstall the program, but with no success. I have also tried to create an instrument file from scratch, but I cannot see it in the instruments list. I did make sure to move all the 4 generated files in the Devices folder. Do you have suggestions on what could be the issue?

[@profextutorials2325]

Reinstalling doesn't help if the preferences got messed up, because the program settings are not cleared by uninstalling. Instead the registry key must be deleted as described here: www.profex-xrd.org/faq/#hfaq-post-1863 Regarding your problem, I can't tell from your description what causes it. If you contact me on the support email address given on the Profex website we can try to solve it, but I will have to ask for some additional information.

[@eliazancan9076]

Thank you, I will try to do what suggested. I have already sent an email a few days ago, probably something went wrong. I will resend it as well.

[@lacsiop]

Thank you for sharing this tutorial. I'm new in xrd analysis and would like to use profex. I would like some help on the configuration of the instrument for a Miniflex 600 from rigaku. Here is the data found in the * asc file : *TYPE = Raw *CLASS = ASCII CLASS *SAMPLE = CS31-PCO-004 *COMMENT = *FNAME = Ri 210380_Theta_2-Theta.asc *DATE = 26-Apr-21 14:01 *GROUP_COUNT = 1 *GONIO = MiniFlex 300/600 +, 150 *ATTACHMENT = ASC-6 *ASC = 0, 0, 0.000000, 0.000000 *FILTER = K-beta(x2) *C_MONOCHRO = None, 0.000000 *SLIT_NAME = 0, IHS *SLIT_NAME = 1, DS + *SLIT_NAME = 2, SS *SLIT_NAME = 3, RS *COUNTER = D/teX Ultra, 0 *POS_FORMAT = 0 *SCAN_AXIS = 2theta/theta *MEAS_MODE = Continuous Scanning *TARGET = 29 *XRAY_CHAR = K-ALPHA *WAVE_LENGTH1 = 1.54059 *WAVE_LENGTH2 = 1.54441 *THICKNESS = 0, 0.000000 *MU = 0, 0.000000 *SCAN_MODE = 2theta/theta *SPEED_DIM = sec./step *XUNIT = deg. *YUNIT = cps *SCALE_MODE = 1 *REP_COUNT = 0 *SE_COUNT = 0 *STD_MATERIAL = Unknown, Unknown, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000 *LATT_CONS = 0, Unknown, Unknown, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000 *SEC_COUNT = 1 *TSPEC_SIZE = 0 *EXTRA_SIZE = 0 *MEMO = *BEGIN *GROUP = 0 *START = 2 *STOP = 70 *STEP = 0.02 *OFFSET = 0.000000 *SPEED = 0.24 *SLIT_SPEC = 0, 10.0mm, 10, 0.000000 *SLIT_SPEC = 1, 0.625deg, 0.625, 0.000000 *SLIT_SPEC = 2, 13.0mm(Open), 13, 0.000000 *SLIT_SPEC = 3, 13.0mm, 13, 0.000000 *KV = 40 *MA = 15 *LOW = 0.000000 *HIGH = 0.000000 *CTEMPER = 0, 0.000000 *CTEMPER = 1, 0.000000 *CTEMPER = 2, 0.000000 *PAREX = 0, 0.000000 *PAREX = 1, 0.000000 *PAREX = 2, 0.000000 *PAREX = 3, 0.000000 *PAREX = 4, 0.000000 *PAREX = 5, 0.000000 *PAREX = 6, 0.000000 *PAREX = 7, 0.000000 *PAREX = 8, 0.000000 *PAREX = 9, 0.000000 *PAREX = 10, 0.000000 *PAREX = 11, 0.000000 *PAREX = 12, 0.000000 *PAREX = 13, 0.000000 *PAREX = 14, 0.000000 *PAREX = 15, 0.000000 *FULL_SCALE = 57280 *INDEX = 0, 0, 0 *COUNT = 3401 I have already tried a configuration and after analysis the refinement curve remains at the level of the background noise. So i looked at the information in the refinement protocol and here is what I found : "insufficient angular range of *-geq-file, further computation may lead to errors " I also noticed that in the configuration of the instrument I cannot register the correct detector. Indeed, it comes back to the 1D / 2D detector. I think I am using the wrong protocol for the backup. Can you help me with these problems? Thank you in advance.

[@lacsiop]

I found the solution on another of your videos. Many thanks for these tutorials

[@MatheusPimentel93]

Hey! Thank you so much for all your helpful videos. When I try to do refinement in my samples appear "(E) instrumental function can't be extrapolated". I´m trying to make this works but I don´t know whats is wrong. Can someone help me?

[@profextutorials2325]

@Matheus Pimentel There is a video that explains how to fix this error: m.kzbin.info/www/bejne/pomWhYCrZtd6f6M&t

[@ebenezerbaa8677]

Thank you so much for this tutorial. I am using a Bruker D2 phaser and profex version 4.3.6. I am however finding difficulties configuring this instrument on profex. Anyone with help on this?

[@profextutorials2325]

If you are still having problems, you can find the support email address on the Profex website and send me a Brml file measured with your instrument. It contains the required hardware information.

[@minghaiyao7503]

excellent!

[@thamizhkavingan]

for 0.4mm of effective height with a take off angle of 7.6 degree what is the apparent height and how to calculate it?

[@profextutorials2325]

It is 0.4mm * sin(7.6°) = 0.053mm

[@thamizhkavingan]

@@profextutorials2325 wow thanks for the quick reply, I have a few more doubts regarding this subject (creating instrument file) can you help me? Is it ok if I ask here?

[@profextutorials2325]

@Shyaam K Sure, or you can send me an email. You will find my address on the contact page of the Profex website.

[@ulisessalazarkuri7048]

I have followed the process by using the data of my empyrean device, but when I save the file as *.sav file, it does not appear later on the add phases default control file for the instrument configuration. I do not know what I'm doing wrong. I checked and the file is on the device folder

[@profextutorials2325]

Did you actually run the profile calculation after saving the Sav file? And did you check the output for error messages?

[@ulisessalazarkuri7048]

@@profextutorials2325 It says: Internal error labeled wrongGEOMETRY in file D:\EFLECH\makegeq.c, line 110

[@ulisessalazarkuri7048]

@@profextutorials2325 I still have problems with this exercise. I am using and Empyrean Panalytical, incident optics: Soller 0.04 at 170 mm, Divergence slit 1°at 150 mm, mask 11.6 width at 145 mm, another slit of 1/2° at 105 mm; my powder LaB6 sample of around 15 mm diameter. On the diffracted beam path: antiscatter slit 6.6 mm at 120 mm, soller 0.04 at 215 mm, and finally an X'celerator detector. Putting this data now when I run the calculations the program does not work, it stays at 0% progress the whole time :(

[@ulisessalazarkuri7048]

It is done now, a problem I think with the antivirus update, but now is working. Thanks

[@Rini-tu9mn]

Hello I really need your help.. I have jus downloaded profex for my sample refinement.. but I am stuck with the configuration part.. I have collected data using ADXRD using synchrotron radiation wavelength 0.71398A .. refinement is showing error. Mainly due to wrong wavelength I guess or configuration. Pls help me with same

[@profextutorials2325]

Please search for my e-mail address on the Profex website (on the "contact" page) and send me the data file and your instrument configuration file. I will see what I can do.

[@RBIBIANO]

@@profextutorials2325 I’m already have problems to put Rigaku instruments configurations.

[@slatem25]

very helpful

[@muratozen7755]

Hi, My XRDML file is as follows: notes.io/NgGV I've tried to configure the instrument and come up with something like this: notes.io/NgGX I'm not sure if I'm on the right track here. I would love to have some feedback. Thank you.