Deconvolution (multiple peak fitting) of raman and photoluminescence spectra using fityk

In this short tutorial, learn how to fit multiple Raman or photoluminescence spectra peaks (deconvolution) using Fityk software. The FitYk software can be used to fit a variety of peak shapes, including Gaussian, Lorentzian, and Voigt peaks. This makes it a versatile tool for analyzing data from various sources, including spectroscopy, chromatography, and microscopy.
#research #materialscience #spectroscopy #Raman #photoluminescence #ftir #fityk #deconvolution #baseline
Fityk software download link:
fityk.nieto.pl/
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Contact: [e-mail]

[@gauravmittal]

Thank you so much sir for this tutorial

[@PhDzzz66]

Most welcome and do share with your friends. Also, let me know if you need videos on any other techniques.

[@gauravmittal]

@@PhDzzz66 Sir, can you please tell me how I can separate gamma( FCC Ni matrix) and gamma prime (L12 FCC Ni3Al intermetallic) peaks of Ni superalloy using this software??

[@PhDzzz66]

@@gauravmittal You will have to use XRD and not Raman to distinguish between FCC Ni (substitutional alloy) and L12 FCC Ni3Al (intermetallic gamma prime ally). Please check out other videos on how to get CIF file from COD website and then simulate XRD spectra using VESTA software to distinguish these two different phases. I hope it will help you.

[@gauravmittal]

@@PhDzzz66 Okk, thank you sir.

[@PhDzzz66]

@@gauravmittal your welcome

[@pukassein4250]

Thanks for the video. I hope you upload always. We would love to see Rietveld Refinment in GSAS software.. thank you Sir!

[@PhDzzz66]

Will do!

[@PhDzzz66]

Rietveld refinement using GSAS II software. Hope it will work for you. kzbin.info/www/bejne/jZOqdKCeadGihsk

[@pukassein4250]

@@PhDzzz66 thank you so much Sir!

[@PhDzzz66]

@@pukassein4250 My pleasure! Please share videos with others.

[@AntônioJ.Barros]

Thank you so much for the video, it was amazing. I would like to know if you have some references about fitting Raman spectra with the Voigt function. I always do this with Lorentzian functions.

[@PhDzzz66]

In all my research work I have used Voigt function for Raman spectroscopy analysis. This function is the combination of Lorentzian and Gaussian. Please check out my publications at scholar.google.co.in/citations?user=HLZ7dHwAAAAJ&hl=en

[@AntônioJ.Barros]

@@PhDzzz66 Thanks for the references. I certainly will see those!

[@PhDzzz66]

, You're welcome. Let me know if you need any further help.

[@wendiperezvigueras6517]

Hello! Thank you. I did not know about this software. I have used Origin software to deconvoluted but is difficult do it. I have some question. What are the most important parameters to be taken care of in order to deconvolute? How important is it to maintain the same curve width in each of the components that adjust the envelope? Could you suggest any bibliography that could help me with deconvolution of Raman spectroscopy?

[@PhDzzz66]

For me, the shape factor was the one parameter I used take care of vile using Voigt function for the deconvolution. I am not sure on the curve width. The peaks are originating from different types of atomic vibrations in the samples and due to which I keep width and center as a free parameter. I don’t have any specific information of the bibliography for Raman spectroscopy.

[@aumkarpradhan4161]

Thank you for the tutorial. It is very helpful. However, I have some trouble with importing XRD Data into Fityk. I could successfully import my .njc data of 2-Theta and Intensity into Excel (.xls) file. Could you tell me to which file format should I need to convert my .xls file to be able to import into Fityk?

[@PhDzzz66]

Thank you for your comment and glad that you liked this video. You can try to save file in .dat format to import in FitYk software. As per my experience, it’s better to use Origin software for the XRD data analysis. Do share and hit the like button, thanks.

[@aumkarpradhan4161]

@@PhDzzz66 Thank you for your reply. Again I want to see only the austenite peak because that is of my interest. When I perform automated fitting, it gives an average peak of austenite and alpha-ferrite. However, it seems to be possible to deconvolute these two peaks and see only the austenite peak before running automatic fitting. Do you recommend using the FWHM of only the austenite peak (not running automated fitting) to use it for further calculations?

[@aumkarpradhan4161]

For information: Fatigue tests of the specimen being performed at 300 deg C on an austenitic Cr-Mo specimen, we have the alpha-ferrite and the retained Austenite (metastable). There are no martensite formations at this high temperature

[@PhDzzz66]

Hi, if austenite phase is sensitive to the independent variable then FWHM and the integrated intensity can be use for further analysis. You may take some idea from my paper published in nanoscale pubs.rsc.org/en/content/articlehtml/2020/nr/d0nr06552h. We can also collaborate on your project for in-depth analysis. Let me know your thought.

[@aumkarpradhan4161]

@@PhDzzz66 Thank you very much for the insights and publication. I appreciate your willingness to collaborate on the project. I would be glad to have a meeting with you. Kindly tell me when is it convinient for you

[@skarastergios57]

Thank you for this tutorial. Is there an alternative to download to replace origin?

[@PhDzzz66]

There are alternative plotting softwares but originlab is the most commonly known….I haven’t tried other software yet

[@adityaharlalka9173]

I am a maths enthusiast, i wanted to know the mathematical theory behind it and specially if i wanted to do the reverse case (i.e. If i have multiple peaks and i want to merge them into one) how can i do it, and any mathematical reference behind it. Thank you.

[@PhDzzz66]

Thank you for reaching out and I am glad that you liked this short tutorial. Do like, share and subscribe. About your question, there are various mathematical peak function which can be used to define the distribution of various physical quantiles. About merging of various peaks or deconvoluting a single peak is entirely depends on the system on which your working. To be frank, I am from physics background and we always used number of mathematical functions to extract various physical parameters. I suggest your to discuss your problem or gate some guidance either from your supervisor or seniors. Good luck!

[@mukhilanboopathy]

Your fit's WSSR value is 179. Good fit should have the WSSr value close to 1 right?

[@PhDzzz66]

Ideally, Yes, I have just demonstrated a way to perform deconvolution using fityk....there are so many factors!

[@AsifKhan-kc2rg]

Xas fitting plz

[@PhDzzz66]

Sorry for late reply! I will upload it in the next month…busy with my work