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. 2021 Sep 13;11:18160. doi: 10.1038/s41598-021-97505-y

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© The Author(s) 2021

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

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The cross-validated PLS-DA scores (a) and weights (c) plots obtained from the model 2 differentiating the patients according to the disease stage (2 components, R2X = 44.1%, R2Y = 44.6%, Q2 = 36.2%). The cross-validated PLS-DA scores (b) and weights (d) plots obtained from the model 3 differentiating the patients according to the tumor grade (2 components, R2X = 44.8%, R2Y = 70.4%, Q2 = 46.7%). The points in the scores plots are marked according to the disease stage and tumors grade, while the points in the weights plots are labeled according to the chemical shifts. For clarity, the most important chemical shifts are presented. The scores plots (a,b) were created using SIMCA-P 15.0 software package (https://www.sartorius.com). The weights plots (c,d) were created using Statistica 12.5 software (www.statsoft.pl) based on data exported from SIMCA-P 15.0 software package (https://www.sartorius.com).