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In Silico MS/MS Data of Virtual Molecules

The In silico MS/MS data module is designed to help users obtain MS/MS data for virtual molecules that cannot be generated through experiments.

Input Requirements

Users can provide virtual molecules in one of two ways:

  • SMILES Input:
    Enter the SMILES of the virtual molecules directly, with multiple SMILES separated by spaces.

  • Batch Processing:
    Upload a .txt file containing the SMILES of the virtual molecules to generate in-silico MS/MS data in batch mode.

Collision Energies

The in-silico MS/MS data can be generated at different collision energies: - 10 eV - 20 eV - 40 eV

Note:
The time required to generate the MS/MS data depends on the number of molecules and the complexity of their structures. Larger sets or more complex molecules will require more time.

Viewing and Interacting with the Data

Once the in-silico MS/MS data is generated, it will be displayed as hyperlinks in the results table on the right. Here's what you can do:

  • View the Spectrum:
    By clicking on the "Spectrum" link in the table, users can view the mass spectrum directly and interact with the data for further analysis.

  • Download the Data:
    Use the download button on the right side of the table to download the generated in-silico MS/MS data for further offline analysis.

Quick Tips:

  • Always ensure the SMILES strings are properly formatted.
  • Batch processing is ideal for handling multiple molecules at once.
  • The interaction feature allows for real-time exploration of the MS/MS spectrum.

With the In silico MS/MS data module, users can explore virtual molecules' behavior under various conditions, providing deeper insights that would be otherwise unattainable through experimental means alone.