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MZmol Data Modules

MZmol's main functions encompass four key aspects:

  1. In-silico MS/MS data
  2. Automated generation of neutral loss spectra
  3. Automated capture of characteristic mass spectrometry data
  4. Automated filtering of target metabolite networks

Each module can be used independently or in combination to aid researchers in generating and analyzing mass spectrometry data efficiently.

1. In silico MS/MS Data of Virtual Molecules

  • Users can input the SMILES of virtual molecules directly, with multiple SMILES separated by spaces.
  • Alternatively, users can upload a .txt file containing SMILES for batch generation of in silico MS/MS data.

This module allows for the simulation of MS/MS spectra for molecules that cannot be easily analyzed experimentally.

2. Auto Neutral Losses Spectrum

  • Users can generate neutral losses data using the in-silico MS/MS data produced by the first module.
  • Alternatively, users can import experimental MS/MS data in the form of a .mgf file to generate corresponding neutral losses spectra.

This helps users quickly generate and analyze neutral losses from their compounds.

3. Auto Characteristic Data

  • No data import is required in this module.
  • Users can select the neutral losses data generated in the second module to automatically produce characteristic mass spectrometry data.

This module captures common fragmentation patterns for detailed analysis.

4. Auto Crude Metabolites Filter

The data required for this module depends on the selected filtering mode:

  • MN Mode: Only a .mgf file of crude metabolites is required.
  • FBMN Mode: Users need both a .mgf file of crude metabolites and the corresponding CSV file (which can be processed using software like MZmine).

This module is designed to filter and isolate targeted metabolite networks from complex datasets.

Note:
Each module is flexible, allowing for independent usage or integration with other modules to provide comprehensive analysis capabilities in a virtual molecular network approach.