mzkit

mzkit analyzes mass spectrometry raw data to visualize extracted ion chromatograms (XIC), total ion chromatograms (TIC), and mass spectra, and to perform MS-imaging, MS-spectrum tree analysis, molecular networking, formula de-novo search, and de-novo annotation for proteomics and metabolomics research.

Key Features:

• Raw Data File Content Viewer: Visualizes XIC (Extracted Ion Chromatogram), TIC (Total Ion Chromatogram), and mass spectrum plots from raw mass spectrometry files.
• MS-Imaging: Generates spatial distribution images from mass spectrometry data.
• MS-Spectrum Tree Analysis: Analyzes MS-spectrum trees to examine hierarchical relationships between spectra and components.
• Build Molecule Network: Constructs molecular networks from mass spectrometry data to represent relationships among detected molecules.
• Formula De-novo Search: Identifies chemical formulas directly from raw mass spectrometry data.
• De-novo Annotation: Performs spectrum annotation without reliance on existing databases to identify unknown or novel entities.

Scientific Applications:

• Proteomics: Visualization and spectral analysis for protein-related mass spectrometry experiments.
• Metabolomics: Detection, formula discovery, and annotation of metabolites from mass spectrometry data.
• Spatial (MS) Imaging: Mapping spatial distribution of analytes within samples using MS-imaging outputs.
• Molecular Interaction and Pathway Exploration: Using molecular networks to explore relationships and pathways among detected molecules.
• Novel Compound Discovery and Annotation: Discovering and annotating previously unknown compounds via formula de-novo search and de-novo annotation.

Methodology:

Visualization of XIC, TIC, and mass spectra; generation of MS-imaging; analysis of MS-spectrum trees; construction of molecular networks; formula de-novo search; and de-novo spectrum annotation from raw mass spectrometry files.