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Environmental Sciences Europe
Fig. 2 | Environmental Sciences Europe

Fig. 2

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

Fig. 2

Examples of cases which pass and fail quality control within the prescreening workflow. Quality control helped isolate measurements which were suitable for non-target identification and discarded those which are not. Panel A shows Shinyscreen’s graphical user interface and an example of a case whose MS1–MS2 measurement is suitable for non-target identification—its extracted ion chromatogram shows a MS1 peak of sufficiently high intensity, a corresponding MS2 event that is temporally well-aligned, and its MS2 spectrum. The remaining panels show examples of cases that were eliminated from further identification efforts by the workflow as they were deemed unsuitable due to an excessively noisy MS1 spectrum (B; check 3 in Table 1), the absence of an MS2 event, (C; check 4) misaligned MS1 and MS2 events (D; check 5), and poor MS1 peak shape and width (E; check 7)

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