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XPS spectrum analysis

Project description

XPL

XPL is a tool for plotting and analyzing X-ray photoelectron spectroscopy (XPS) data. It can fit peaks using Pseudo Voigt profiles (more models to come) while enabling Area, Position and FWHM restrainment of the individual peaks to physically sensible values (or expressions).

New Version

There will be an implementation of Doniach-Sunjic type peaks as well as the possibility to control the Gauss-to-Lorentz ratio of Voigt/PseudoVoigt peaks in the near future.

However, I am also working on a total rewrite which will be in a new repository and a different PyPi package. This will take some time until it is functional, so bear with me.

Installation

Ubuntu

If you don't already have it installed, install python and pip as well as libffi6 and python-gi through apt. Python version needs to be >=3.5 (not tested below) and GTK needs to be version >=3.14.

$ sudo apt install python3 pip3
$ sudo apt install libffi6 python3-gi
$ pip3 install xpl

On starting, XPL creates a ~/.config/xpl folder where configuration files and converted spectrum files will be stored. To launch xpl, just select it from your applications menu. Alternatively, run it as a module:

$ python3 -m xpl

To update xpl, run

$ pip3 install --upgrade xpl

Windows

I have not yet succeeded in building a windows .exe style app or even an installer. However, you can try to install PyGObject manually and get the xpl package through pip.

First, you need Python 3.5 (other 3.x will probably work, not tested) from https://www.python.org/downloads/windows/ or Anaconda or whatever. Then, you need PyGObject eiter from https://sourceforge.net/projects/pygobjectwin32/ or through MSYS (http://www.msys2.org). I could not get it to work.

Usage

You can import spectra by clicking the plus icon in the main toolbar. So far, only exportet .txt files from the EIS Omicron software can be parsed.

When the "Spectra" tab is selected, you can choose the spectra to view by selecting them, right clicking and clicking "Plot selected spectra". The rightmost icon in the top toolbar lets you select elements whose peak positions should be displayed (see screenshot).

Screenshot

In the fitting tab, you can first add one or more regions by clicking "+" next to "Regions", then dragging across the Plot View.

When a region is selected, you can add peaks by clicking "+" next to "Peaks" and drawing them by dragging from the peak maximum downwards inside the selected region. After this, you can constrain the peak values in the bottommost three entries: They accept input either like < min > max where min and max are minimum and maximum values for the corresponding parameter, or like expression which can be a simple arithmetic expression or just a fixed value. A relation to the same parameter of another peak can be expressed by using their label (see screenshot below).

Screenshot

Exporting the data or the plot is not yet supported.

Building

PyPI

Run this for building the pypi package and uploading it.

python3 setup.py sdist bdist_wheel
python3 -m twine upload dist/xpl-VERSION*

Note to self: Don't forget to use the correct version name when uploading to pypi.

Executable for Linux

Just run

pyinstaller xpl_linux.spec

This makes an executable dist/xpl/XPL. For now, this still produces a Gtk-Warning about libcanberra when running the app but that can probably safely be ignored.

Project details


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Files for xpl, version 0.8.6.2
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Filename, size xpl-0.8.6.2.tar.gz (170.1 kB) File type Source Python version None Upload date Hashes View hashes

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