Table 2 Summary of identified compounds from a standards mixture of 406 compounds by different tools

From: MetaboAnalystR 4.0: a unified LC-MS workflow for global metabolomics

Tools

aDetected (MS1)

bAnnotated (MS2)

Percentage (%)

MetaboAnalystR (deco)

239

159

39.2

MetaboAnalystR (non-deco)

239

146

36.0

MS-DIAL/MS-FINDER

165

82

20.2

MZmine/SIRIUS

221

77

19.0

  1. The result is based on MS2 (DDA, ESI+). The results from the other three modes are available in Supplementary Tables 1–3.
  2. aDetected: number of MS1 peaks matched the m/z and retention time of the standards.
  3. bAnnotated: number of compounds correctly identified as the top hit from the MS2 spectra search.
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