An interactive sustainability analytics platform for evaluating Suzuki-Miyaura cross-coupling reactions from the Open Reaction Database. Computing green chemistry metrics, environmental impact and catalyst performance with Rule based Intelligence powered recommendations.
Suzuki-Miyaura cross-coupling is one of the most widely used reactions in pharmaceutical and fine chemical synthesis. However, evaluating its sustainability: waste generated, atom efficiency, carbon footprint which requires complex multi-metric analysis.
This dashboard pulls reaction data directly from the Open Reaction Database (ORD) and computes seven green chemistry metrics per reaction, enabling chemists to:
- Compare catalysts by yield, E-Factor and environmental impact
- Identify the greenest reaction conditions statistically
- Get Rule based intelligence expert system recommendations for sustainable synthesis
- Export full sustainability reports as CSV, PDF or DOCX
- Analyzed Suzuki-Miyaura cross-coupling reactions from ORD dataset
ord_dataset-3b5db90e337942ea886b8f5bc5e3aa72 - Computed 7 green chemistry sustainability metrics per reaction
- Identified top-performing catalyst systems by statistical comparison
- Generated automated expert system recommendations for greener synthesis conditions
- Produced downloadable CSV, PDF and DOCX sustainability reports with full metric breakdowns
This project contributes:
- Automated green chemistry evaluation pipeline built on the ORD protobuf schema
- Catalyst comparison methodology using ANOVA with pairwise confidence intervals and others
- Expert system that learns synthesis rules from reaction data and recommends optimal conditions
- Sensitivity analysis identifying which reaction parameters most influence yield and sustainability
- One-click CSV, PDF and DOCX report generation for academic and industrial use
This work is published in a peer-reviewed journal. If you use this project in your research please cite:
Manoj H N and Hemanth Kumar, "A Streamlit Based Dashboard for Green Chemistry Reaction Analysis", International Journal for Research in Applied Science & Engineering Technology (IJRASET), 2026. DOI: 10.22214/ijraset.2026.82772
| # | Tab | What It Shows |
|---|---|---|
| 1 | Dashboard Overview | Average yield, RME, E-Factor, CO₂ — key KPIs at a glance |
| 2 | Green Chemistry Metrics | Metrics comparison charts + correlation heatmap |
| 3 | Catalyst Performance | Side-by-side catalyst statistics and ranking |
| 4 | Environmental Impact | CO₂ emissions distribution + E-Factor analysis |
| 5 | Advanced Statistics | ANOVA + pairwise comparisons + confidence intervals |
| 6 | Expert System | recommendations + learned synthesis rules |
| 7 | Sensitivity Analysis | Factor impact on yield — which variables matter most |
| 8 | Data & Export | Full filtered data table + PDF/DOCX report download |
| 9 | Custom Reaction Evaluation | Enter your own reaction conditions and get instant metrics |
| Metric | Meaning |
|---|---|
| E-Factor | Lower = greener. Industry gold standard |
| RME | Reaction Mass Efficiency — overall efficiency |
| Atom Economy (AE) | % atoms that end up in product |
| PMI | Process Mass Intensity — total material used |
| Carbon Efficiency | % carbon atoms incorporated into product |
| Solvent Score (1–10 scale) | Greenness of solvent choice |
| CO₂ Footprint | Estimated kg CO₂ per reaction |
ord-green-chemistry-dashboard/
│
├── app.py # Main Streamlit application — 9-tab dashboard
├── data_parser.py # ORD protobuf parser → pandas DataFrame
├── metrics_calculator.py # 7 green chemistry metric computations
├── visualizations.py # Plotly charts — yield, heatmap, scatter, bar
├── advanced_analytics.py # ANOVA, expert system, sensitivity analysis
├── pdf_generator.py # PDF and DOCX report generator (ReportLab)
├── requirements.txt # All dependencies pinned
├── image/
│ └── icon.png
├── data/
│ └── ord_search_results.pb #insert your download files here
└── README.md # This file
git clone https://github.com/Manoj8541/ord-green-chemistry-dashboard.git
cd ord-green-chemistry-dashboardpip install -r requirements.txtDownload the dataset protobuf file from:
https://open-reaction-database.org/dataset/ord_dataset-3b5db90e337942ea886b8f5bc5e3aa72
Place it at:
data/ord_search_results.pb
streamlit run app.pyThe dashboard opens at http://localhost:8501
| Field | Details |
|---|---|
| Source | Open Reaction Database (ORD) |
| Dataset ID | ord_dataset-3b5db90e337942ea886b8f5bc5e3aa72 |
| Reaction Type | Ni-Catalyzed Suzuki-Miyaura Cross-Coupling |
| Link | View on ORD |
| Category | Tools |
|---|---|
| Web Framework | Streamlit 1.52.1 |
| Chemistry | ord-schema 0.3.99 |
| Data | Pandas, NumPy |
| Visualisation | Plotly 6.5.0 |
| Statistics | SciPy |
| Report Generation | ReportLab (PDF), Pandas (Excel), Python-docx (document) |