Hi,
Few days back I have put a question on the list but has not yet replied me. I desperatly need your help.
The fact is that your question has a complex answer...
I have evaluated the instrumental parameters U,V,W from cagliotti relation and 'a' and 'b' from the eta relation.
Can anybody tell me is there any program/software which will use these informations of the instrument and deconvolute the instrumental profile from the xrd pattern and give me the error free diffraction profile.
No, there is no serious program doing that, IMHO.
I am also interested to obtain the instrumental corrected intetnsity data.
It is already difficult to deconvolute one single well defined peak and to obtain the sample profile f (where the convolution is h=f*g; h being the experimental data, g being the instrumental contribution and f being the pure sample effect). So you need the f contribution for the whole pattern ? Rather difficult... Some old papers published at the Denver Conference pretended to be able to do it but they were not really serious contributions (I can try to remember the references but I would not recommend using the method)..
The parameters you call "the instrumental parameters U,V,W from cagliotti relation and 'a' and 'b' from the eta relation", how were they evaluated ? from a NIST standard material ? Which one, or something else? With what radiation ? What is the chemical composition of the sample to which you expect full transferability of these U, V, W, etc values ? Do you realize that such a description of the experimental effect is quite a bad approximation if it has to be used in a deconvolution process (which is very unstable) ?
People prefer to convolute g (or a model of g) with a model of f in order to obtain h, this is much more stable than to deconvolute. Nobody works on the f full profile (you would be alone) because nobody can obtain a realistic representation of it, without strange effects (ripples, etc) due to error propagation (either by Fourier inversion method or else).
Or may be ask for help from a Fundamental Parameters approach since the g contribution is theoretically completely defined with some geometrical mounting (you even do not need a NIST reference sample, or whatever), in principle better approximated by convoluted profiles than fitted with only one profile shape, an angle-dependent width (U, V, W) and an angle dependent shape. But even with that FP approach, obtaining a realistic f full profile is not really feasible.
However, I am old now, and things may have evolved ?-). Is someone deconvoluting daily his whole powder pattern somewhere, removing the instrumental contribution ?
Best wishes,
Armel
PS - do not confuse deconvolution with desummation.
