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. 2018 Apr 12;8:5932. doi: 10.1038/s41598-018-24288-0

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© The Author(s) 2018

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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Combined and pair-wise 2D OPLS-DA analysis of 1D ¹H CPMG NMR spectra score plot (A) for the groups: NC (Normal control), CC (Carcinogen control: NDEA), PC (Positive control: NDEA + 5-FU), and (B) for the groups: NC (Normal control), T1 (NDEA + 6a), T2 (NDEA + 10a), T3 (NDEA + 15a), CC (Carcinogen control: NDEA). The potential discriminatory metabolites identified from VIP scores are derived from PLS-DA modeling of complete data matrix, and resulted VIP scores for top 20 metabolites are shown in increasing order of VIP score values to highlight their discriminatory potential.