PyC2MC

PyC2MC processes ultrahigh-resolution Fourier-transform mass spectrometry (FT-MS) datasets to extract, visualize, and analyze large molecular-formula tables for chemical characterization of complex mixtures.

Key Features:

• High-resolution data handling: Designed for ultrahigh-resolution mass spectrometry platforms such as FT-MS and optimized to manage datasets exceeding 10,000 unique molecular formulas efficiently.
• Comprehensive visualization and analysis: Provides visualization and data-treatment capabilities for large, complex datasets and leverages Python scientific libraries including pandas, NumPy, and SciPy for robust processing and exploratory analysis.
• Flexible execution via Python interpreter: Can be executed by running the main Python script to enable customization, extension, and integration into existing pipelines.

Scientific Applications:

• Biomedical ’omics: Analysis of chemically complex biological samples to resolve large molecular-formula datasets.
• Petroleomics: Characterization of petroleum-derived molecular compositions from ultrahigh-resolution spectra.
• Environmental sciences: Investigation of environmental samples containing heterogeneous chemical mixtures.

Methodology:

Implements optimized data handling and processing for ultrahigh-resolution FT-MS datasets using pandas, NumPy, and SciPy, and is runnable by executing the main Python script.