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. 2019 Nov 14;9:16820. doi: 10.1038/s41598-019-53287-y

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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 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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PCA score plot, OPLS-DA three-dimensional score plots and validation plot for the metabolic profiling results between GD and LCKD (week 2). PCA score plots compared (a) sample and QC and (b) GD and LCKD groups at week 2. (c) OPLS-DA score plot (three latent variables, p = 0.024, R²Y = 0.964, Q² = 0.555) and (d) the 500-permutation plot validated GD versus LCKD in the ESI⁺ mode. All permuted R2 and Q2 values on the left were lower than the point on the right and the Q2 regression line had a negative intercept. (R2 = 0.933959, Q2 = −0.174472). (e) The total peak intensities between GD and LCKD at week 2 are visualized with a hierarchical cluster analysis heat map. OPLS-DA, orthogonal partial least squares discriminant analysis; PCA, principal component analysis; QC, quality control.