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. 2020 Feb 4;10:1790. doi: 10.1038/s41598-020-58599-y

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© The Author(s) 2020

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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The PLS-DA, the upper figure was obtained in the negative polarity mode, the bottom figure was obtained in the positive polarity mode. Score plot from partial least squares discriminant analysis of the paraquat group and the HMH group. Each data point represents a function of the entire spectral profile of each subject (n = 19). Partial least squares discriminant analysis showed a clear separation between the 2 groups with acceptable goodness of fit (R² = 0.85 or 0.93) and predictive power (Q² = 0.35 or 0.36).