Sirius Export

Description

The module Export for Sirius exports spectral features for a selected peaklist or an aligned peaklist as .MGF format. This .MGF file can be directly processed with Sirius (version 3.4 minimum). Sirius uses both the deconvoluted isotopic pattern for each peak and the corresponding MS2 spectrum to rank molecular formula candidates. Spectral features exported consist of a pair of MS1 and MS2 spectrum for each row. Note that the MS1 spectrum can contain the deconvoluted isotopic peaks. A masslist with mass detection performs on MS level 2 has to be generated first and selected.

Instructions

Before using the module, perform the following:

  1. Deconvolute isotopic peaks:
    - MZmine2 Menu: Peak list methods / Isotopes / Isotopic peaks grouper
  2. Filter out peak without MS/MS spectrum associated.
    - MZmine2 Menu: Peak list methods / Filtering / Peak list row filter / Keep only peaks with MS2 scan (GNPS)
  3. Reset the peak number ID.
    - MZmine2 Menu: Peak list methods / Filtering / Peak list row filter / Reset the peak number ID
  4. Perform mass detection on MS level 2 and select.
    - MZmine2 Menu: Raw data methods / Mass detection
    [Make sure to use a noise threshold consistent with the MS level 2]

Documentation

This module can be used in combination with the Export for GNPS module and imported back into GNPS molecular networks. Please refer to the following documentation for a detailed tutorial: