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. 2020 Jan 22;412(6):1303–1315. doi: 10.1007/s00216-019-02351-7

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© The Author(s) 2019

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 1 — Overall workflow for data acquisition and compound identification. Sections outlined in blue show aspects of the workflow previously implemented for the analysis of ENTACT mixtures. The section outlined in purple shows additions to the workflow that involve matching experimental MS2 spectra with CFM-ID predicted spectra. Identification confidence levels [2] for each match of experimental data to a corresponding database/library entry are shown alongside the specified match in the workflow