Skip to main content

Table 4 Utilized conditions for “simple” and “complex” tests

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

  Test Input conditionsa Executions Mean individual run timeb (s)
msConvert Simple Conversion centroided input 15 4.8
Complex Centroiding and conversion non-centroided input 15 8.5
FeatureFinderMetaboc Simple High intensity threshold 15 4.1
Complex Low intensity threshold 15 38
GenForm Simple CHNO elements, low m/z 512 0.2
Complex CHNOPS elements, high m/z 128 1.7
SIRIUSc Simple CHNO elements, low m/z 152 (512d) 2.3
Complex CHNOPS elements, high m/z 44 (128d) 7.7
MetFragc Simple Limited scoring, narrow mass search (5 ppm), low m/z 152 3.0
Complex Thorough scoring, wide mass search (20 ppm), high m/z 44 8.6
  1. aFeatures with m/z 0–500 (low) and m/z 500–1000 (high)
  2. bBased on a test run without parallelization (n = 3)
  3. cSupports (configurable) native multithreading
  4. dNumber of executions for native batch mode benchmarks