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. 2018 Aug 30;10:45. doi: 10.1186/s13321-018-0299-2

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© The Author(s) 2018

Open AccessThis 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. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.

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Fig. 7 — MetFrag combined results (top) and results for the top 3 candidates (bottom) retrieved with the MS-Ready search for C₉H₁₆ClN₅. The score categories are (1st to 7th): MetFrag Fragmentation, Exact Spectral Similarity, Data Sources, Presence in NORMAN Priority list, Number of PubMed Articles, Presence in STOFF-IDENT, and Percent Active ToxCast Assays. Terbutylazine had the highest score, above propazine. Sebutylazine (which, if present, often co-elutes with terbutylazine in common NTA methods) has a lower score due to fewer metadata values (absent from NORMAN list and no ToxCast bioassay data)

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