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Abstract <p>The aim of the study was a comparative analysis of the exometabolomic profiles of <i>Lactiplantibacillus plantarum</i> strains of diverse origin using liquid chromatography with tandem mass spectrometric detection (LC–MS/MS) combined with a pathway-weighted multidimensional data analysis approach. Culture supernatants of <i>L. plantarum</i> strains, including biobanked strains and an isolate obtained from kombucha, were analyzed by LC–MS/MS under both hydrophilic interaction and reversed-phase chromatographic conditions. Interstrain differences were assessed using principal component analysis (PCA), partial least squares discriminant analysis (PLS-DA), and classical multidimensional scaling (MDS) with metabolite-specific weighting factors proportional to their involvement in metabolic reactions. PCA and PLS-DA provided only coarse separation of strain-specific metabolomic profiles and could not fully resolve them under conditions of high intragroup variability. In contrast, pathway-weighted MDS allowed the construction of a biochemically interpretable metric space reflecting metabolomic distances between the strains. The results demonstrate that combining tandem mass spectrometry with pathway-weighted multidimensional scaling offers a powerful approach to a detailed comparison of metabolomic profiles of closely related bacterial strains and supports the rational selection of producers of biologically active compounds.</p>

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Pathway-Weighted Multidimensional Scaling in Exometabolomic Profiling of Lactiplantibacillus plantarum Strains by LC–MS/MS

  • 期刊论文

  • 发表日期：

    2025年12月1日

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  • Yu. A. Zatolotskaya,
  • D. E. Dudnik,
  • A. S. Titenko,
  • N. A. Sotnikova,
  • A. A. Videnkina,
  • M. A. Sotnikova,
  • Yu. S. Sotnikova,
  • Yu. V. Patrushev,
  • E. V. Gaisler,
  • N. V. Basov,
  • A. D. Rogachev,
  • A. G. Pokrovsky,
  • E. A. Prokopyeva,
  • D. N. Shcherbakov,
  • A. N. Irkitova

摘要

Abstract

The aim of the study was a comparative analysis of the exometabolomic profiles of Lactiplantibacillus plantarum strains of diverse origin using liquid chromatography with tandem mass spectrometric detection (LC–MS/MS) combined with a pathway-weighted multidimensional data analysis approach. Culture supernatants of L. plantarum strains, including biobanked strains and an isolate obtained from kombucha, were analyzed by LC–MS/MS under both hydrophilic interaction and reversed-phase chromatographic conditions. Interstrain differences were assessed using principal component analysis (PCA), partial least squares discriminant analysis (PLS-DA), and classical multidimensional scaling (MDS) with metabolite-specific weighting factors proportional to their involvement in metabolic reactions. PCA and PLS-DA provided only coarse separation of strain-specific metabolomic profiles and could not fully resolve them under conditions of high intragroup variability. In contrast, pathway-weighted MDS allowed the construction of a biochemically interpretable metric space reflecting metabolomic distances between the strains. The results demonstrate that combining tandem mass spectrometry with pathway-weighted multidimensional scaling offers a powerful approach to a detailed comparison of metabolomic profiles of closely related bacterial strains and supports the rational selection of producers of biologically active compounds.