| --- |
| jupytext: |
| formats: md:myst |
| text_representation: |
| extension: .md |
| format_name: myst |
| format_version: 0.13 |
| jupytext_version: 1.11.5 |
| kernelspec: |
| display_name: Python 3 |
| language: python |
| name: python3 |
| --- |
| |
| # The tutorial 8th |
|
|
| Describes how PyXplore processes X-ray photoelectron spectroscopy (XPS) data. |
|
|
| ## coding |
|
|
| > **1. Save your XPS data to the root directory and rename the file to `int.csv`.** |
|
|
|
|
|
|
|
|
| ```{code-cell} |
| # import PyXplore package |
| from PyXplore import WPEM |
| import pandas as pd |
| ``` |
|
|
| > **2. Parse your diffraction data (`bing energy`, intensity) and perform background processing.** |
|
|
| ```{code-cell} |
| intensity_csv = pd.read_csv(r'int.csv',header=None ) |
| var = WPEM.BackgroundFit(intensity_csv,segement=[[910,931],[948,952],[958,959],[966,970]],bac_num=120,Model='XPS',noise = 0.05,bac_var_type='multivariate gaussian') |
| ``` |
|
|
| > **3. After running the code, a new folder named `ConvertedDocuments` will be created in the root directory. This folder contains the background information.** |
|
|
| > **Copy the two important files — `bac.csv` and `no_bac_intensity.csv` — from `ConvertedDocuments` into the root directory, as they are required for the next steps.** |
|
|
| ```{seealso} |
| A key difference with XPS is that the initial binding energy needs to be queried and input using two parameters: `AtomIdentifier` and `satellitePeaks`.** |
| ``` |
|
|
|
|
|
|
| ```{code-cell} |
| |
| AtomIdentifier = [['CuII','2p3/2',933.7,],['CuII','2p1/2',954,],] |
| satellitePeaks = [['CuII', '2p3/2',941.6,],['CuII','2p3/2',943.4],['CuII','2p1/2',962.5,],] |
| # The file name of non-background data |
| no_bac_intensity_file = "no_bac_intensity.csv" |
| # The file name of raw/original data |
| original_file = "int.csv" |
| # The file name of background data |
| bacground_file = "bac.csv" |
| |
| # Execute the model |
| WPEM.XPSfit( |
| var, AtomIdentifier, satellitePeaks,no_bac_intensity_file, original_file, bacground_file, |
| bta = 0.80,iter_max = 50, |
| ) |
| |
| ``` |
|
|
|
|
|
|
| > **The results are saved in the `XPSFittingProfile` folder.** |
|
|
|
|