Abstract
We shall introduce Kemeny–Snell distance (KSD) metric on metabolomics and validate results with partial least squares discriminant analysis (PLS-DA). KSD metric allows principally to identify the most relevant chemical shift ranges directly from spectra without metabolite library-limited signature search and quantitation. The one-dimensional proton nuclear magnetic resonance spectra of the serum of ischemic heart disease (IHD) patients (n = 19) and controls (n = 19) showed the statistical significance by the first latent variable (LV1; 35.18%) of PLS-DA. The significance between ischemic heart disease (IHD) patients and controls was tested and confirmed by KSD metric. We used PLS-DA and KSD metric for the interpretation of serum NMR spectra of IHD patients and healthy controls and both methods show a significant deviation from the controls. KSD is a robust to spectral artifacts and potentially useful as a diagnostic tool to assess the likelihood of many pathologies simultaneously.
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Acknowledgements
This work was supported by the FP7 Bio-NMR program, European Regional Development Fund and European Social Fund’s Doctoral Studies and Internationalisation Programme DoRa and the Estonian Research Council grant PUT 1534. The authors would like to appreciate Prof. Dr. Ulrich L. Günther and Dr. Christian Ludwig from HWB-NMR, University of Birmingham, for their assistance in NMR experiments and MD. Galina Zemtsovskaja, MD. Marika Pikta and Prof. MD Margus Viigimaa from North Estonia Medical Centre of Tallinn for serum sample collections.
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MJ Shin carried out the NMR-based metabolomics studies, performed the statistical analysis and participated in the sequence alignment and drafted the manuscript, brought to a final form by T. Titma. T. Veskioja carried out the KSD analysis in J program and drafted the KSD part in the manuscript. A. Samoson conceived the study, participated in its design, generalized results and helped to draft the manuscript. All authors read and approved the final manuscript.
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Shin, MJ., Veskioja, T., Titma, T. et al. Kemeny–Snell Distance in Nuclear Magnetic Resonance Metabolomics. Appl Magn Reson 51, 1637–1645 (2020). https://doi.org/10.1007/s00723-020-01282-2
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DOI: https://doi.org/10.1007/s00723-020-01282-2