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. 2019 Mar 11;411(12):2555–2567. doi: 10.1007/s00216-019-01696-3

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© The Author(s) 2019

Open Access This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.

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Fig. 1 — Substance selection. Left: chromatographic retention time (RT) versus predicted logD of the 590 organic contaminants selected for method validation. Symbols indicate the predicted major ion species at pH 7 either as cationic (C), anionic (A), neutral (N), or zwitterionic (Z). The polar chemical space includes 118 analytes with a logD ≤ 1 and a RT ≤ 12 min. Exact masses are displayed as cumulative distribution function (CDF) in the top left corner. The logD distribution is shown as histogram in the top left margin. Right: overview of number of parent compounds and transformation products (TPs) in different compound classes. See ESM 2 Table S6 for detailed substance properties