Hi
I am no specialist at this so i am in serious need of help here, when i use match! software to detect peaks on my XRD patterns do i have to manually adjust the peaks of the calculated pattern so that it touches the summit of the peaks of my raw pattern (arrow in red) ?
is it normal that the detected peaks are higher than the those of the raw data (difference in blue)
also is it necessary to take into account the smaller peaks (in yellow )?
Thank you
Dear friend Ali Bachir Oussama
When using match! software to detect peaks on XRD patterns, it is common to manually adjust the calculated pattern to align with the peaks of the raw data. This is typically done by adjusting the peak positions, widths, and intensities until the calculated pattern closely matches the experimental data.
It is not necessarily abnormal for the detected peaks in the calculated pattern to be higher than those in the raw data. This can happen due to a variety of factors, including differences in sample preparation, measurement conditions, and data analysis.
Regarding the smaller peaks in yellow, it depends on the specific analysis you are conducting. If the smaller peaks are relevant to the material or phenomenon you are studying, then it may be necessary to take them into account. However, if they are noise or artifacts that do not contribute to the analysis, they can be ignored.
Overall, peak analysis in XRD patterns requires careful consideration of both the raw data and the calculated pattern, and adjustments may need to be made to ensure a good fit between the two.
Here are some references related to peak analysis in XRD patterns:
1. Cullity, B. D. Elements of X-ray Diffraction. Addison-Wesley Publishing Company, 1978.
2. Young, R. A. The Rietveld Method. Oxford University Press, 1993.
3. Popović, S. et al. "XRD and SEM Analysis of ZnO Nanoparticles Prepared by Co-Precipitation Method". Journal of the Serbian Chemical Society, vol. 81, no. 2, 2016, pp. 177-186.
4. Parthasarathy, R. et al. "X-ray diffraction analysis of nanocrystalline titanium dioxide". Materials Characterization, vol. 53, no. 4-5, 2004, pp. 343-349.
5. Scardi, P. et al. "Fundamentals of Rietveld Refinement I. Theory". Journal of Applied Crystallography, vol. 34, no. 4, 2001, pp. 273-278.
Kaushik Shandilya Thank you so much for your feedback , under match! is it necessary to substract the background radiation ?
Sometimes the height of the experimental peaks is different from the standard height of the XRD patterns that are found in libraries. This happens because the crystal structure in your sample is different from the perfect crystal structure.
To get a sustainable solution to your problem, please refer to the preprint article given at link DOI: 10.13140/RG.2.2.27720.65287/3 or at link https://www.researchgate.net/publication/352830671.
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