MS2extract

MS2extract creates MS/MS spectral libraries by importing mass spectrometry data, extracting spectra for specific precursor ions, and exporting them in .msp format for compound identification.

Key Features:

• MS/MS Raw Data Import: Imports mass spectrometry raw data as the starting point for library creation.
• Precursor Ion Detection: Detects specific precursor ions from the imported MS/MS data.
• MS/MS Spectrum Extraction: Extracts MS/MS spectra corresponding to detected precursor ions.
• Low-Intensity Signal Removal: Removes low-intensity signals from extracted spectra to improve library quality.
• .msp Format Export: Exports spectral databases in .msp format for compatibility with external platforms.
• GNPS2 Compatibility: Libraries are compatible with GNPS2 batch upload to maximize MS/MS library reuse.
• Multi-Polarity and Multi-Collision Energy Support: Handles spectra collected in positive and negative polarity with multiple collision energies.

Scientific Applications:

• Metabolomics Compound Identification: Supports creation of in-house reference libraries to aid in identification of unknown compounds in metabolomics studies.
• Phenolics Analysis: Enables creation of specialized libraries such as PhenolicsDB for identification of phenolic compounds in biological samples like apple fruit.
• LC-MS/MS Library Creation: Facilitates scalable creation of liquid chromatography-tandem mass spectrometry reference libraries from authentic analytical standards.

Methodology:

The core workflow consists of importing MS/MS raw data, detecting specific precursor ions, extracting MS/MS spectra, removing low-intensity signals, and exporting a spectral database in .msp format.