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Table 3 Four different scenarios corresponding to the four possible combinations of Spectral and Metadata scores

From: Retrospective non-target analysis to support regulatory water monitoring: from masses of interest to recommendations via in silico workflows

  High Metadata score Low Metadata score
High Spectral score Scenario 1: high MetFrag Score (> 6) Scenario 3: moderate MetFrag Score (3–6)
Low Spectral score Scenario 2: moderate MetFrag Score (3–6) Scenario 4: low MetFrag Score (< 3)
  1. Spectral and Metadata scores are components of the final MetFrag Score (Table 2). Scores falling into the different tertiles of the MetFrag Score distribution are classified as low, moderate, and high, respectively, as indicated in Fig. 4