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Tutorial

This tutorial walks you through a complete example of using the nomad-catalysis plugin — from uploading catalyst and reaction data to exploring results in the Catalysis App. We use real data from a CuZnAl methanol synthesis catalyst published in Schumann et al., ChemCatChem 6, 2832–2839 (2014).

Prerequisites

Step 1: Access the Example Upload

The plugin ships with a built-in example upload containing real catalysis data. To use it:

  1. Log in to your NOMAD instance
  2. Navigate to PUBLISH → Uploads
  3. Click CREATE A NEW UPLOAD
  4. In the upload page, look for the blue Drop Files Here bar and upload this zip folder.

The example upload contains three files:

File Description
catalysis_sample.archive.json A CuZnAl catalyst sample entry
methanol_synthesis.archive.json A catalytic reaction entry for methanol synthesis
methanol_synthesis_CuZnAl.xlsx Excel data file with reaction conditions and results

Step 2: Review the Catalyst Sample Entry

After the upload is processed, open the CuZnAl methanol synthesis catalyst entry. This is a CatalystSample instance containing:

  • Name: CuZnAl methanol synthesis catalyst
  • Lab ID: FHI-S15018
  • Institution: Fritz-Haber-Institut Berlin / Abteilung AC
  • Catalyst type: bulk catalyst, oxide
  • Elemental composition: Cu (55%), Zn (22.5%), Al (1.8%), O (20.9%)
  • Preparation: precipitation method
  • Surface area: 117.8 m²/g (BET method)

Screenshot of a sample entry in the NOMAD GUI

This demonstrates how the CatalystSample schema captures the key properties of a catalyst material in a structured, machine-readable format.

Step 3: Review the Catalytic Reaction Entry

Open the CuZnAl methanol synthesis entry. This CatalyticReaction instance was automatically populated from the uploaded Excel file and the JSON archive. It includes:

  • Reaction type: hydrogenation
  • Reaction name: methanol synthesis
  • Reactor setup: Chinchen High Pressure Methanol Synthesis Reactor (plug flow)
  • Reactor filling: 50 mg catalyst, 700 mg SiO₂ diluent, sieve fraction 100–200 µm
  • Pretreatment: H₂/Ar reduction ramp to 523 K
  • Reaction conditions and results: extracted from methanol_synthesis_CuZnAl.xlsx

Screenshot of a reaction measurement entry in the NOMAD GUI

The Excel file follows the template format described in the How-to guide. Column headers like set_temperature, x CO2 (%), S_p methanol (%) are automatically mapped to the schema quantities.

Step 4: Explore Data in the Catalysis App

The plugin provides a dedicated Heterogeneous Catalysis App for searching and visualizing catalysis data:

  1. Navigate to the Catalysis App in the NOMAD menu
  2. The Dashboard shows an overview with:
    • Periodic table of elements in catalyst compositions
    • Widgets for catalytic reactions, reactants, and products
    • Scatterplots of temperature ranges and conversions
  3. Use the Filter Menu on the left to narrow results by catalyst materials or reaction properties
  4. Browse the Result Entry List below the dashboard for individual entries

Screenshot of the Catalysis App Dashboard

For more details on searching and filtering, see the Search Catalysis Data guide.

Step 5: Try It Yourself

Now that you've seen the example, try creating your own entries:

  1. From a template: Download one of the provided Excel templates and fill it with your data. You can also check out the Example upload in the NOMAD instance first: instead of Create a New Upload you can click on Example Uploads and search for "Heterogeneous Catalysis Example" under the FAIRmat examples category in the pull down menu.
  2. From the GUI: Create entries manually using the built-in schemas (select Catalysis category in Create from Schema)
  3. From JSON: Write *.archive.json files following the example format

Next Steps