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Table 2 Major rule-based filtering functionality implemented in patRoon

From: patRoon: open source software platform for environmental mass spectrometry based non-target screening

Filter functionality

Features

Feature groups

MS peak lists

Formulae

Compounds

Components

Intensity threshold

X

X

X

   

Feature propertiesa

X

X

    

Max intensity deviation across replicates

 

X

    

Minimum intensity above blank

 

X

    

Minimum size or abundance

 

X

   

X

Top most abundant/highest scoring

  

X

X

X

 

Minimum scoring

   

X

X

 

Annotationb

   

X

X

X

Organic matter rulesc

   

X

  
  1. aRetention time, chromatographic peak width, m/z and mass defect range
  2. be.g. adducts, isotopologues, formula composition, neutral loss
  3. cexpected formula composition based on [68,69,70,71]
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Journal of Cheminformatics

ISSN: 1758-2946

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