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  1. Article

    Open Access

    Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data

    Non-target analysis combined with liquid chromatography high resolution mass spectrometry is considered one of the most comprehensive strategies for the detection and identification of known and unknown chemic...

    Jim Boelrijk, Denice van Herwerden, Bernd Ensing in Journal of Cheminformatics (2023)

  2. Article

    Open Access

    Inter-laboratory mass spectrometry dataset based on passive sampling of drinking water for non-target analysis

    Non-target analysis (NTA) employing high-resolution mass spectrometry is a commonly applied approach for the detection of novel chemicals of emerging concern in complex environmental samples. NTA typically res...

    Bastian Schulze, Denice van Herwerden, Ian Allan, Lubertus Bijlsma in Scientific Data (2021)