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| 1 | +.. _mu calc Example: |
| 2 | + |
| 3 | +:tocdepth: -1 |
| 4 | + |
| 5 | +Lab-collected PDF Correction Examples |
| 6 | +###################################### |
| 7 | + |
| 8 | +These examples will demonstrate how to correct X-ray diffraction data |
| 9 | +to compute pair distribution functions (PDFs) from lab-collected X-ray |
| 10 | +diffraction experiments. |
| 11 | + |
| 12 | +When calculating PDFs using ``diffpy.pdfgetx``, |
| 13 | +a key assumption is that the X-ray absorption is negligible. |
| 14 | +This is frequently the case for high-energy X-rays. |
| 15 | +However, this must be corrected for when using low energy |
| 16 | +X-rays, such as those from a laboratory source. |
| 17 | +To correct for X-ray absorption, the X-ray absorption coefficient, μ, |
| 18 | +must be known. |
| 19 | + |
| 20 | +.. admonition:: Correction methods for X-ray absorption |
| 21 | + |
| 22 | + Correcting your diffraction data can be done in **three |
| 23 | + different ways** using ``diffpy.utils``. |
| 24 | + |
| 25 | + 1. **Using a known μ value**: If the X-ray absorption coefficient μ |
| 26 | + is already known for your sample, supply this value along with the capillary diameter |
| 27 | + to directly correct the diffraction data. |
| 28 | + 2. **Using a "z-scan" measurement**: Perform a z-scan measurement |
| 29 | + on the sample to measure X-ray absorption and extract |
| 30 | + the corresponding μ value, which is then used to correct the data. |
| 31 | + 3. **Using tabulated values**: Find μ using tabulated absorption coefficients based on the sample |
| 32 | + composition, density, and X-ray energy, and use this value to apply the |
| 33 | + absorption correction. |
| 34 | + |
| 35 | +Using a known μ value |
| 36 | +--------------------- |
| 37 | + |
| 38 | +example here |
| 39 | + |
| 40 | +Using a "z-scan" measurement |
| 41 | +---------------------------- |
| 42 | + |
| 43 | +Example here |
| 44 | + |
| 45 | +Using tabulated values |
| 46 | +---------------------------- |
| 47 | + |
| 48 | +The function to calculate μ from tabulated values is located |
| 49 | +in the ``diffpy.utils.tools`` module. So first, import the function, |
| 50 | + |
| 51 | +.. code-block:: python |
| 52 | +
|
| 53 | + from diffpy.utils.tools import compute_mu_using_xraydb |
| 54 | +
|
| 55 | +To calculate μ, you need to know the sample composition, and X-ray energy, and sample mass density (g/cm\ :sup:`3`). |
| 56 | + |
| 57 | +.. code-block:: python |
| 58 | +
|
| 59 | + composition = "Fe2O3" |
| 60 | + energy_keV = 17.45 # Mo K-alpha energy |
| 61 | + sample_mass_density = 5.24 # g/cm^3 |
| 62 | +
|
| 63 | +Now calculate μ using the ``compute_mu_using_xraydb`` function. |
| 64 | + |
| 65 | +.. code-block:: python |
| 66 | +
|
| 67 | + mu_density = compute_mu_using_xraydb(composition, energy_keV, sample_mass_density=sample_mass_density) |
| 68 | + print(f"Calculated mu from sample_mass_density: {mu_density} cm^-1") |
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