Integrate SESSA software for XPS simulations
As discussed already, we (@pizarroj and @lukaspie) want to integrate the Simulation of Electron Spectra for Surface Analysis (SESSA) software, developed at TU Wien by W. Werner and F. Simperl, into NOMAD. This software is used to simulate AES and XPS spectra of nanostructures on surfaces. It takes as input a layer structure of the surface as well as instrumental parameters and performs a multi-scattering simulation to eventually calculate the spectrum that would result from such a XPS experiment. Our main goals for this tool are:
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Read/write capabilities for SESSA output/input from/to NOMAD -
Run the software in NOMAD (e.g., in North) -
Populate results section for XPS measurement and simulation data: -
Spectra in results.spectroscopic.spectra
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Information about the chemical composition and nanostructure in results.structural
or similar
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NOMAD workflows for data analysis and simulation -
Build comparison metrics and algorithms in NOMAD to compare the simulated spectra to experimental data -
As an initial step, build an algorithm that for a given experimental spectrum (stemming from an unknown material and its nanostructure) finds the closest matches among the spectra calculated by SESSA -
Later: compare results from analysis of experimental XPS spectra (i.e., peak fitting that leads to information about the chemical composition) to those obtained by SESSA
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Build frontend visualization
Integration of SESSA software output
- We plan to populate both the run session (parsers/schemas to represent the simulated sample layers) as well as the nexus section (to describe the simulated experimental environment) in parallel.
Comparison between experiment and data
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Integration of comparison metrics. -
One example could be based on similarity and fingerprinting: https://link.springer.com/article/10.1557/s43577-022-00339-w
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Representation of tpyical XPS data analysis: -
Peak and background fitting -
ML approaches, like: https://www.sciencedirect.com/science/article/pii/S0003267023006542
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Please feel free to extend and modify @pizarroj :)