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. 2017 Aug 17;7:6489. doi: 10.1038/s41598-017-06423-5

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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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Maximum occupancy (Density_Max/Density_Bulk) for the components of the solvents around guaiacol (GUC). The maximum occupancy here shown for water (filled circles) and EtOH (open circles) oxygen atoms, WAT_O and EtOH_O, respectively, and the EtOH methyl carbon, EtOH_C1, (crossed circles) was calculated by dividing the observed maximum atomic density, Density_Max with the expected bulk atomic density value, Density_Bulk, on the basis of the spatial distribution functions presented in Fig. 6. As a guide for the eye, the dots are connected with lines. EtOH concentration ranges that are discussed in the paper have been marked out with the letters (A–C).