rowlesmr
I'm doing some quant, and I would like to do some further calculations with the values given by elemental_composition
I have
elemental_composition
{
Rietveld Corrected Original
AL 6.053`_0.056 5.813`_0.042 0.579`_0.046
O 52.624`_0.012 50.539`_0.452 50.924`_0.502
SI 40.980`_0.060 39.355`_0.379 43.728`_0.421
TI 0.343`_0.030 0.329`_0.029 0.366`_0.032
Other 0.000`_0.000 3.963`_0.847 4.404`_0.941
}
How can I define a parameter such that it, for example, equals the original wt% of Si?
.
I can do it from first principles, but it would be good not to have to.
alancoelho
The Known_Weight_Percent macro can do what you want. ie.
str
Known_Weight_Percent(10)
See examples:
test_examples\k-factor.inp
test_examples\quant\quant-2.inp
test_examples\quant\quant-4.inp
And also do a search for Known_Weight_Percent in the technical reference.
cheers
alan
rowlesmr
Hi Alan
I've already set the spiked phase with spiked_phase_measured_weight_percent, and things refine nicely and give numbers I believe.
What I want to do is to calculate the elemental weight fractions in the original specimen, excluding oxygen, so I can compare with some XRF results.
I thought of doing something like:
elemental_composition
{
Rietveld Corrected Original
AL 6.053`_0.056 5.813`_0.042 0.579`_0.046
O 52.624`_0.012 50.539`_0.452 50.924`_0.502
SI 40.980`_0.060 39.355`_0.379 43.728`_0.421
TI 0.343`_0.030 0.329`_0.029 0.366`_0.032
Other 0.000`_0.000 3.963`_0.847 4.404`_0.941
}
'made up commands to get the values I want
prm al_orig = Get_Elemental_Composition(Original, Al); : 0.579`_0.046
prm si_orig = Get_Elemental_Composition(Original, Si); : 43.728`_0.421
prm ti_orig = Get_Elemental_Composition(Original, Ti); : 0.366`_0.032
prm other_orig = Get_Elemental_Composition(Original, Other); : 4.404`_0.941
prm sum_no_O = al_orig+si_orig+ti_orig+other_orig; : 49.07640`_0.50247
'normalised wt% of only the metal component
prm al_no_O = 100 al_orig / sum_no_O; : 1.17939`_0.09965
prm si_no_O = 100 si_orig / sum_no_O; : 89.10234`_1.76080
prm ti_no_O = 100 ti_orig / sum_no_O; : 0.74514`_0.06695
prm other_no_O = 100 other_orig / sum_no_O; : 8.97314`_1.81990
Matthew
alancoelho
Getting at the numbers in the elemental_composition table is not possible.
The Get_Elemental_Composition(Original, Al) function you have written seems a good idea. I will keep this in mind for the next version.