scottsoren/ixdat

The In-situ Experimental Data Tool

ixdat: The In-situ Experimental Data Tool

With ixdat, you can import, combine, and export complex experimental datasets as simply as:

ec = Measurement.read_set("awesome_EC_data", reader="biologic")
ec.plot_measurement()

ms = Measurement.read("2021-03-30 16_59_35 MS data.tsv", reader="zilien")
ms.plot_measurement()

ecms = ec + ms
ecms.plot_measurement()

ecms.export("my_combined_data.csv")

Output:

In-situ experimental data made easy

Or rather than exporting, you can take advantage of ixdat's powerful analysis tools and database backends to be a one-stop tool from messy raw data to public repository accompanying your breakthrough publication and advancing our field.

Version

This is the latest version.

For changes up to this version, see CHANGES.rst

For ixdat 0.1.9 see the v0.1.x branch.

About

ixdat provides a powerful object-oriented interface to experimental data, especially in-situ experimental data for which it is of interest to combine data obtained simultaneously from multiple techniques.

Documentation is at https://ixdat.readthedocs.io

In addition to a pluggable parser interface for importing your data format, ixdat also includes pluggable exporters and plotters, as well as a database interface. A relational model of experimental data is designed into every level.

Techniques and Readers

Measurement technique	Status	Readers
Electrochemistry	Released	biologic: .mpt files from Biologic's EC-Lab software autolab: ascii files from AutoLab's NOVA software ivium: .txt files from Ivium's IviumSoft software
Mass Spectrometry	Released	pfeiffer: .dat files from Pfeiffer Vacuum's PVMassSpec software cinfdata: text export from DTU Physics' cinfdata system zilien: .tsv files from Spectro Inlets' Zilien software
Electrochemistry - Mass Spectrometry	Released	zilien: .tsv files from Spectro Inlets' Zilien software EC_MS: .pkl files from the legacy EC_MS python package
Spectroelectrochemistry	Released	msrh_sec: .csv file sets from Imperial College London's SEC system
X-ray photoelectron spectroscopy (XPS)	Development	avantage: .avg files from Thermo Scientific's Avantage software
X-ray diffraction (XRD)	Development	xrdml: .xrdml files from e.g. PanAnalytical's Empyereon
In-situ Electrochemistry - X-ray adsorption spectroscopy	Development	qexafs: .dat files from Diamond's B18 beamline
Low-Energy Ion Scattering (LEIS)	Future

Tutorials are described at https://ixdat.readthedocs.io/en/latest/tutorials.html

Installation

To use ixdat, you need to have python installed. We recommend Anaconda python.

To install ixdat, just type in your terminal or Anaconda prompt:

$ pip install ixdat

And hit enter.

ixdat is under development, and to make use of the newest features, you may need to upgrade to the latest version. This is also easy. Just type:

$ pip install --upgrade ixdat

Article repositories

ixdat is shown in practice in a growing number of open repositories of data and analysis for academic publications:

• Soren B. Scott, et al. Tracking oxygen atoms in electrochemical CO oxidation –Part I: Oxygen exchange via CO2 hydration. Electrochimica Acta, 374, 137842, 2021.

  Repository: https://github.com/ScottSoren/pyCOox_public

• Soren B. Scott, et al. Tracking oxygen atoms in electrochemical CO oxidation –Part II: Lattice oxygen reactivity in oxides of Pt and Ir. Electrochimica Acta, 374, 137844, 2021.

  Repository: https://github.com/ScottSoren/pyCOox_public

• Kevin Krempl, et al. Dynamic Interfacial Reaction Rates from Electrochemistry - Mass Spectrometry. Journal of Analytical Chemistry. 93, 7022-7028, 2021

  Repository: https://github.com/kkrempl/Dynamic-Interfacial-Reaction-Rates

• Junheng Huang, et al. Online Electrochemistry−Mass Spectrometry Evaluation of the Acidic Oxygen Evolution Reaction at Supported Catalysts. ACS Catal. 11, 12745-12753, 2021

  Repository: https://github.com/ScottSoren/Huang2021

Join us

ixdat is free and open source software and we welcome input and new collaborators. Please help us improve ixdat!

Contact us (https://github.com/ixdat/ixdat/discussions or [email protected]) or just get started developing.