About MIMI ========== MIMI (Molecular Isotope Mass Identifier) is a command-line tool to identify molecular formulas for chemical compounds present in complex samples using data from Ultra High Resolution Fourier Transform Ion Cyclotron Resonance (UHR-FT-ICR) mass spectrometry (MS). To accelerate and streamline the analysis of complex mixtures of small molecules -- such as metabolite samples for environmental, biological, or paleontological studies -- MIMI compares the measured masses of peaks in mass spectra against precomputed theoretical masses for a defined set of compounds. MIMI supports both data from publicly available molecular databases and custom lists, and it accommodates samples composed of natural and/or user-specified atomic isotope ratios. Key Features ------------ - **Advanced Mass Analysis**: Processes UHR-FT-ICR mass spectrometry data with high precision - **Isotope Aware**: Supports both natural and user-defined isotope-labeled samples - **Flexible Ionization**: Supports multiple ionization modes (positive, negative) - **Efficient Caching**: Pre-computes theoretical molecular masses for specified compound lists - **Fine-Structure Pattern Recognition**: Analyzes molecular isotopic fine-structure patterns - **Precise Matching**: Detects matching masses with sub-parts per million (PPM) resolution - **Batch Processing**: Handles multiple samples efficiently - **Database Integration**: Supports auto-generation of compound lists from HMDB and KEGG databases - **Customizable Isotope Ratios**: Easily accommodates different user-defined isotopic labeling ratios - **Command-line Utility**: Simple command-line interface for rapid characterization of complex mixtures License ------- MIMI is distributed under an NYU Non-Commercial Research License. See :doc:`license` for more information. Report Issues ------------- Please use `GitHub Issues `_ to report bugs, request help using MIMI, or to make feature requests.