Core Analysis Tools
🔬 Peak Fitting
Advanced multi-peak fitting capabilities with multiple models:
- Lorentzian - Classic peak shape for Raman spectroscopy
- Gaussian - Symmetric peak fitting
- Voigt - Convolution of Lorentzian and Gaussian
- Asymmetric Voigt - 5-parameter model with separate left/right widths
- Pseudo-Voigt - Efficient approximation for complex peaks
New in v1.3.0: Complete asymmetric Voigt implementation with dual FWHM visualization and enhanced CSV export with separate asymmetric parameter columns.
📊 Baseline Correction
Multiple baseline subtraction methods for optimal background removal:
- ALS (Asymmetric Least Squares) - Adaptive baseline fitting
- Polynomial - Flexible polynomial baseline fitting
- Rolling Ball - Morphological baseline estimation
- Linear - Simple linear baseline
- Spline - Smooth spline-based baseline
- Manual Adjustment - Interactive baseline correction
All methods include real-time preview with instant parameter adjustment.
🗄️ Database Management
Comprehensive database system with 6,939+ reference spectra:
- RRUFF Database - Mineral Raman spectra
- WURM Database - Organic and biological materials
- SLOPP/E Database - Microplastic identification
Features include:
- Fast search by name, chemical family, or metadata
- Correlation-based spectrum matching
- Export filtered subsets
- Database statistics and visualization
- Import custom spectra
🔍 Search/Match
Intelligent spectrum identification and matching:
- Correlation-based Search - Fast similarity matching using Pearson correlation
- DTW (Dynamic Time Warping) - Advanced alignment for shifted spectra
- Combined Methods - Hybrid approach for optimal results
- 6,939+ Reference Library - Comprehensive database of minerals, organics, and plastics
- Filtered Search - Search within specific chemical families or categories
- Top Match Display - Ranked results with correlation scores
- Overlay Comparison - Visual comparison with reference spectra
Powerful Identification: Quickly identify unknown materials by matching against curated reference databases from RRUFF, WURM, and SLOPP/E.
📦 Batch Processing
Automated workflows for processing multiple files:
- Batch baseline correction
- Automated peak detection and fitting
- Parallel processing for speed
- Progress tracking with cancel support
- Comprehensive CSV export of results
Advanced Modules
📈 Cluster Analysis
Discover patterns in large spectral datasets:
- Hierarchical Clustering - Dendrogram-based grouping
- K-means Clustering - Efficient partitioning
- UMAP Visualization - 2D/3D dimensionality reduction
- Feature Importance - Identify discriminating peaks
- Cluster Statistics - Comprehensive analysis
Handles datasets with 80,000+ spectra using optimized algorithms and caching.
🗺️ 2D Raman Mapping
Spatial analysis of Raman data:
- Integrated Intensity Maps - Visualize peak distributions
- Peak Position Mapping - Track spectral shifts
- Peak Width Mapping - Analyze broadening effects
- Cosmic Ray Removal - Automated artifact detection
- Parallel Processing - Fast map generation
- Interactive Visualization - Click to view spectra
🔬 Polarization Analysis
Crystal orientation and tensor analysis:
- Polarization-dependent measurements
- Raman tensor calculations
- Crystal orientation determination
- Automated angle-dependent analysis
🤖 Machine Learning
Automated classification and feature extraction:
- Spectral classification
- Feature extraction
- Pattern recognition
- Model training and validation
Performance Features
⚡ Parallel Processing
Optimized for multi-core systems:
- Automatic CPU core detection
- Parallel spectrum processing
- Efficient memory management
- Progress tracking and cancellation
💾 Large Dataset Support
Handle massive spectral collections:
- Efficient caching mechanisms
- Optimized algorithms for 80,000+ spectra
- Memory-efficient data structures
- Incremental processing options
🎯 Real-time Preview
Instant feedback during analysis:
- Live parameter adjustment
- Interactive baseline correction
- Real-time peak detection
- Immediate visual feedback
🎨 Drag-and-Drop Interface
Intuitive file loading:
- Universal drag-and-drop support across all windows
- Multi-file drag support
- Visual feedback during drag operations
- Automatic file type detection
New in v1.4.0: Universal drag-and-drop file loading across all major RamanLab windows with enhanced user experience.
User Interface
🖥️ Modern PySide6 Interface
Built with the latest PySide6 framework:
- Native look and feel on all platforms
- High-DPI display support
- Responsive layouts
- Customizable themes
📱 Cross-Platform Compatibility
Works seamlessly on:
- Windows - Windows 10 and 11
- macOS - macOS 10.15 and later
- Linux - Ubuntu, Fedora, and other distributions
⌨️ Keyboard Shortcuts
Efficient workflow with keyboard shortcuts:
- Quick file operations
- Fast navigation between modules
- Rapid parameter adjustment
- Customizable shortcuts