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Schema Reference Overview

This section provides the complete technical documentation for all data models in the nomad-catalysis plugin. These schemas capture the heterogeneous catalysis research workflow, from catalyst sample characterization to catalytic reaction measurements.

Getting Started

If you're new to the plugin, start with the Tutorial or the How-to Guides for practical usage instructions. This reference section focuses on technical schema details.

Schemas at a Glance

Schema Purpose
Catalyst Sample Describes a catalyst material: composition, preparation, surface properties
Catalytic Reaction Records a catalytic reaction measurement: conditions, reagents, products, conversions
Collection Parser Batch-creates sample and reaction entries from a single Excel/CSV file

How the Schemas Relate

CatalysisCollectionParserEntry
    ├── generates → CatalystSample entries
    └── generates → CatalyticReaction entries
                        └── references → CatalystSample (via reactor_filling)
  • A CatalystSample describes the material being tested.
  • A CatalyticReaction records experimental conditions, reactor setup, and measured results for a specific catalytic test. It references the catalyst sample used.
  • A CatalysisCollectionParserEntry is a convenience schema that parses an Excel/CSV file and automatically creates multiple sample and reaction entries in one upload.

Additional Resources