🌿 Green Chemistry Dashboard

Suzuki-Miyaura Cross-Coupling Reaction Analysis

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.

🔗 Dataset · 📄 Research Paper · 📊 Dashboard

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🎬 Demo

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📸 Screenshots

Dashboard Overview

Catalyst Performance Analysis

Green Chemistry Metrics

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📌 What This Project Does

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

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🔑 Key Findings

• 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

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🔬 Research Contribution

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

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📄 Research Paper

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

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📊 Dashboard Tabs

#	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

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🧪 Green Chemistry Metrics Computed

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

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🗂️ Project Structure

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

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⚙️ How It Works

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🚀 Quick Start

1. Clone the repository

git clone https://github.com/Manoj8541/ord-green-chemistry-dashboard.git
cd ord-green-chemistry-dashboard

2. Install dependencies

pip install -r requirements.txt

3. Add the ORD dataset

Download the dataset protobuf file from:

https://open-reaction-database.org/dataset/ord_dataset-3b5db90e337942ea886b8f5bc5e3aa72

Place it at:

data/ord_search_results.pb

4. Run the app

streamlit run app.py

The dashboard opens at http://localhost:8501

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🔬 Dataset

Field	Details
Source	Open Reaction Database (ORD)
Dataset ID	ord_dataset-3b5db90e337942ea886b8f5bc5e3aa72
Reaction Type	Ni-Catalyzed Suzuki-Miyaura Cross-Coupling
Link	View on ORD

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🛠️ Tech Stack

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)

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Built with Streamlit · Open Reaction Database