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Convert X-ray spectroscopy data and metadata to NeXus

Who is this tutorial for?

This document is for people who want to use this reader as a standalone standardize their research data by converting these into a NeXus standardized format.

What should you should know before this tutorial?

  • You should have a basic understanding of FAIRmat NeXus and pynxtools
  • You should have a basic understanding of using Python and Jupyter notebooks via JupyterLab

What you will know at the end of this tutorial?

You will have a basic understanding how to use pynxtools-xps for converting your XPS data to a NeXus/HDF5 file.

Steps

Installation

See here for how to install pynxtools together with the XPS reader plugin.

Running the reader from the command line

An example script to run the XPS reader in pynxtools: 

user@box:~$ dataconverter $<xps-file path> $<xps-file path> $<eln-file path> --reader xps --nxdl NXxps --output <output-file path>.nxs

Note that none of the supported file format have data/values for all required and recommended fields and attributes in NXxps. In order for the validation step of the XPS reader to pass, you need to provide an ELN file that contains the missing values. Example raw and converted data can be found in pynxtools_xps/examples.

TODO: add more steps!

Congrats! You now have a FAIR NeXus file!

The above-mentioned parsing is also integrated into the NOMAD research data management system. Feel invited to try out the respective tutorial [here]((tutorial/nomad.md)