Making chemical structures and open chemical data more accessible for LCA practitioners
Goal: Add a visual + open-data layer to ecoinvent chemicals so practitioners can find the right chemical or choose a transparent proxy quickly — with direct links to open chemical data and toxicology resources.
🔗 Open the Structure Gallery →
In LCA, chemical inventories often have:
- inconsistent names or missing identifiers
- multiple synonyms for the same substance
- no visual way to check what the chemical actually is
This makes it difficult to:
- find the exact chemical, or
- select a suitable proxy when one is missing.
Chemistry is visual — structures show patterns and similarities that text cannot. Yet most databases only list formulas or names, forcing practitioners to guess or search manually.
An open-source workflow connects ecoinvent to open chemical datasets — turning textual data into searchable, visual, and verifiable chemical information.
Built with:
Brightway + Python + RDKit + a lightweight web interface
- Extracts and enriches:
Pulls CAS numbers from ecoinvent and links them to metadata from PubChem and other open sources. - Generates structures:
RDKit creates annotated SVGs showing: CAS, name, IUPAC, SMILES, formula, and molecular weight. - Visual browsing:
The gallery allows side-by-side comparison by molecular weight.
Click a structure to search directly in EcoQuery or PubChem.
- Makes proxy selection faster and less subjective
- Improves transparency and traceability in chemical modelling
- Connects LCA workflows directly to open molecular data
- Reduces errors from inconsistent naming and missing identifiers
- Add interactive filtering/sorting (by formula, similarity, etc.)
- Fix unresolved structures (~120 of ~770 remain)
- Strengthen API lookups and toxicology links
- Invite contributions via GitHub to expand open-data coverage