SpectraLab 🧪

An advanced web application for simulating and analyzing molecular spectroscopy data, including IR, UV-Vis, and NMR spectra. Built with modern web technologies and AI-powered analysis.

Features 🌟

• Multi-Spectral Analysis: Simulate and analyze multiple types of spectroscopy:

  • Infrared (IR) Spectroscopy
  • Ultraviolet-Visible (UV-Vis) Spectroscopy
  • Nuclear Magnetic Resonance (NMR) Spectroscopy (1H and 13C)

• Molecular Feature Detection:

  • Automatic detection of functional groups
  • Analysis of chemical bonds and structures
  • Identification of characteristic peaks and transitions

• Interactive Visualization:

  • Real-time spectrum generation
  • Interactive peak assignments
  • Dynamic molecular structure display
  • Beautiful and responsive UI

• AI-Powered Analysis:

  • Advanced spectral interpretation
  • Molecular feature prediction
  • Smart peak assignment

Usage 📝

1. Enter a SMILES notation for your molecule or select from the molecule library
2. View the generated spectra across different spectroscopy types
3. Analyze peak assignments and molecular features
4. Interact with the visualization to explore specific regions and peaks

Features in Detail 🔍

IR Spectroscopy

• Detection and simulation of characteristic IR absorption bands
• Analysis of functional groups (OH, COOH, NH, C=O, etc.)
• Fingerprint region simulation

UV-Vis Spectroscopy

• Simulation of electronic transitions
• Analysis of chromophores
• Peak assignments for π→π* and n→π* transitions

NMR Spectroscopy

• Both 1H and 13C NMR simulation
• Chemical shift prediction
• Multiplicity patterns
• Peak intensity analysis

Deployment 🌐

The application is deployed at spectralab.rhishav.com

Contributing 🤝

Contributions are welcome! Please feel free to submit a Pull Request.