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Neutral Loss

Description

This module performs feature annotation by matching neutral losses (=precursor m/z - fragments) against a library of annotated neutral losses (adapted from Kersten et al 2011, Kersten et al 2013, Correa&Niessen 2017 (ISBN:9781118500187)). Such neutral losses can indicate functional groups present in the molecule and help with identification. The annotation algorithm works as follows:

  • For each feature, iterate through neutral losses and compare them against a library of annotated neutral losses.
  • If the values of a neutral loss and a library neutral loss match (are inside a specified mass deviation), annotate the feature.

Limitations

  • Neutral loss matches can often be spurious (a neutral loss can correspond to many different molecule substructures) or can result from random noise. Therefore, they must not be trusted blindly.

Parameters

Key Possible Values Default
activate_module true, false true
mass_dev_ppm 0-100.0 10.0

Explanation

  • mass_dev_ppm: the maximum allowed mass deviation difference to constitute a match