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. 2017 Aug 11;7:7896. doi: 10.1038/s41598-017-08333-y

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© The Author(s) 2017

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 license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license 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 license, visit http://creativecommons.org/licenses/by/4.0/.

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Goal 1: site occupancy estimation. Statistical characterization of site occupancy at site M251 in AI 3 mM AAPH and AI reference samples. (a) Profile plot of the features at site M251. There are three replicates in AI 3 mM AAPH (left) and six in AI reference (right). The features of the triply charged ions for the oxidative form M251[+32] are missing in the third replicate of the AI 3 mM AAPH sample while the features of the doubly charged ions are only observed in that replicate. (b) Profile plot of the features after feature selection and imputation of censored missing values by the proposed method. (c) Estimated site occupancies of the form M251[+16] with 95% confidence intervals by the naïve and proposed methods. (d) Expanded view of (c). (e) As in (c), but for the form M251[+32].