Research output: Contribution to journal › Article › peer-review
Pathway-Weighted Multidimensional Scaling in Exometabolomic Profiling of Lactiplantibacillus plantarum Strains by LC–MS/MS. / Затолоцкая, Юлия Андреевна; Dudnik, D. E.; Титенко, Алина Сергеевна et al.
In: Journal of Analytical Chemistry, Vol. 80, No. 14, 12.2025, p. 2247-2256.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Pathway-Weighted Multidimensional Scaling in Exometabolomic Profiling of Lactiplantibacillus plantarum Strains by LC–MS/MS
AU - Затолоцкая, Юлия Андреевна
AU - Dudnik, D. E.
AU - Титенко, Алина Сергеевна
AU - Sotnikova, N. A.
AU - Videnkina, A. A.
AU - Сотникова, Мария
AU - Сотникова, Юлия Сергеевна
AU - Патрушев, Юрий Валерьевич
AU - Гайслер, Евгений Владимирович
AU - Басов, Никита Вячеславович
AU - Рогачев, Артем Дмитриевич
AU - Покровский, Андрей Георгиевич
AU - Прокопьева, Елена Александровна
AU - Shcherbakov, Dmitry N.
AU - Irkitova, A. N.
N1 - Zatolotskaya, Y.A., Dudnik, D.E., Titenko, A.S. et al. Pathway-Weighted Multidimensional Scaling in Exometabolomic Profiling of Lactiplantibacillus plantarum Strains by LC–MS/MS. J Anal Chem 80, 2247–2256 (2025). This study was supported by the Strategic Academic Leadership Program “Priority-2030.”
PY - 2025/12
Y1 - 2025/12
N2 - 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.
AB - 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.
KW - mass spectrometry
KW - LC–MS/MS
KW - metabolomics
KW - exometabolomics
KW - Lactiplantibacillus plantarum
KW - PCA
KW - PLS-DA
KW - MDS
KW - biological products
UR - https://www.scopus.com/pages/publications/105035158478
U2 - 10.1134/S106193482670005X
DO - 10.1134/S106193482670005X
M3 - Article
VL - 80
SP - 2247
EP - 2256
JO - Journal of Analytical Chemistry
JF - Journal of Analytical Chemistry
SN - 1061-9348
IS - 14
ER -
ID: 76001903