Speaker
Description
In sustainability research, and especially in Life Cycle Assessment (LCA), practitioners face two recurring challenges when working with chemical products in inventories:
- Finding the exact chemical – Large datasets such as ecoinvent contain inconsistent naming, multiple synonyms, and sometimes missing identifiers, making it difficult to locate the right entry.
- Finding a suitable proxy – When the exact chemical is absent, a replacement with similar properties must be chosen. This selection is often subjective and error-prone when relying only on textual information.
Chemistry is inherently visual—structural diagrams reveal patterns, functional groups, and similarities that text alone cannot. Yet most LCA workflows present chemicals only as names or formulae, limiting practitioners’ ability to quickly assess analogues.
To address these issues, I developed an open-source workflow that connects LCA databases to open chemical datasets. Built with Brightway, Python, and a lightweight web platform, it works with ecoinvent 3.10 but is easily adaptable. It:
- Extracts and enriches data – CAS numbers are pulled from ecoinvent and supplemented with metadata from open chemical resources.
- Generates annotated diagrams – RDKit produces SVG structures with names, formulae, and molecular weights.
- Enables visual browsing – An online gallery allows side-by-side comparison of structures, making it easier to identify exact matches or structurally similar proxies, with direct links to public databases for deeper research.
By pairing visual chemical navigation with existing data harmonisation and classification efforts, this approach combines interoperability with molecule-level insight—reducing errors, speeding up proxy selection, and improving transparency in open-data-driven LCA practice.
Links:
- Interactive gallery: http://scmcd.ch/projects/ecoinvent-chemical-structures/gallery-ecoinvent-chemical-structures.html
- Codebase: https://github.com/Stew-McD/brightway-scripts/tree/main/ecoinvent-chemical_structures
| How much time do you ideally wish for your contribution? | 10 minutes |
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