Metabolomics最新文献

{"title":"Exploratory integrative analysis of infant gut microbiome and metabolome suggests diet- and microbiome-derived metabolites associated with childhood asthma.","authors":"Kedir N Turi, Xiliu Wu, Yajing Li, Christian Rosas-Salazar, Tebeb Gebretsadik, Meghan H Shilts, Suman R Das, James Gern, Yaomin Xu, Tina V Hartert","doi":"10.1007/s11306-026-02540-3","DOIUrl":"10.1007/s11306-026-02540-3","url":null,"abstract":"<p><strong>Background: </strong>Early-life gut microbiome composition has been linked to childhood asthma risk, but the metabolic pathways underlying this association remain unclear.</p><p><strong>Objective: </strong>To integrate infant gut microbiome and metabolome data to identify pathways associated with asthma risk.</p><p><strong>Methods: </strong>Participants were from the INSPIRE birth cohort with early infancy 16S rRNA microbiome data (n=402), urinary metabolomics (n=199), and stool metabolomics (n=58). Overlapping datasets included 89 (urine) and 58 (stool) infants. Current asthma at age 6 was assessed by validated questionnaires. Nested sparse partial least squares discriminant analysis prioritized metabolites and amplicon sequence variants (ASVs) feature selection, followed by Spearman rank correlations to evaluate metabolite-microbiome associations with Bonferroni correction.</p><p><strong>Results: </strong>Several significant correlations were identified in associations between the stool microbiome and metabolites, primarily involving lipid-related metabolites and microbiome taxa such as Staphylococcus sp. (unclassified), Enterobacteriaceae sp. (unclassified), Veillonella sp. (unclassified), Thomasclavelia ramosa, Bacteroides sp.(unclassified), and Clostridium innocuum group. The correlations between stool microbiome and urine metabolites were weak. Many associated metabolites are likely diet-derived, with microbiome co-metabolising.</p><p><strong>Conclusion: </strong>Exploratory microbiome-metabolite correlations suggest diet-related metabolites may link the infant gut environment to later asthma risk.</p>","PeriodicalId":18506,"journal":{"name":"Metabolomics","volume":"22 5","pages":""},"PeriodicalIF":3.5,"publicationDate":"2026-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13616850/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149069864","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Systematic mass-spectrometry-guided metabolic fingerprinting elucidates diversity of specialized metabolites across the Brassicaceae.","authors":"Felicia C Wolters, Tina Woldu, M Eric Schranz, Marnix H Medema, Klaas Bouwmeester, Justin J J van der Hooft","doi":"10.1007/s11306-026-02537-y","DOIUrl":"10.1007/s11306-026-02537-y","url":null,"abstract":"<p><strong>Background: </strong>Plants produce diverse bouquets of specialized metabolites (SMs), yet only a fraction of the vast phytochemical space hasbeen explored to date.Comparative analysis of SM profiles can reveal hotspots of biochemical novelty, while systematic profilingacross taxonomic levels does presently not cover large plant families.</p><p><strong>Materials and methods: </strong>To study core and accessory SM profiles in the Brassicaceae plant family, we fingerprinted 14 species by Liquid-ChromatographyMass-Spectrometry (LC-MS/MS). We develop standardized experimental and computational workflows integrating in silicoannotation tools to study consensus compound class and substructure distributions of SMs. Furthermore, we investigate thecongruence of chemotaxonomy and species phylogeny across an extended panel of 17 species.</p><p><strong>Results: </strong>Unique metabolite profiles were outstanding in Camelina sativa, Capsella rubella, and Barbarea vulgaris, with the largest uniqueterpenoid profile annotated in C. sativa, accounting for 33.5% and 55.6% in positive and negative ionization mode, respectively.Substructure motifs were found to overlap with compound class predictions, highlighted for triterpenoids in Camelinodae. Furthermore, dual-tissue chemotaxonomic clustering resembled relationships of Brassica nigra, B. oleracea, B. carinata, and B. juncea, and corresponding B and C subgenomes across tissues.</p><p><strong>Conclusion: </strong>We anticipate that our systematic approach can serve as a blueprint for investigating biochemical diversity in other plant lineagesand can boost the characterization of plant natural product pathways.</p>","PeriodicalId":18506,"journal":{"name":"Metabolomics","volume":"22 5","pages":""},"PeriodicalIF":3.5,"publicationDate":"2026-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13615159/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149062529","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"MStargetR: a reproducible, containerised workflow for end-to-end targeted (MRM/SRM) mass spectrometry data processing in R.","authors":"Harrison Szemray, Vimalnath Nambiar, Dana Hicks, Samantha Lodge, Julien Wist, Nathan G Lawler, Luke Whiley","doi":"10.1007/s11306-026-02541-2","DOIUrl":"10.1007/s11306-026-02541-2","url":null,"abstract":"<p><strong>Introduction: </strong>Targeted metabolic phenotyping by liquid chromatography-tandem mass spectrometry (LC-MS/MS) relies on a fragmented toolchain of proprietary vendor formats, manual integration steps, and ad hoc quality-control (QC) scripts, introducing user- and laboratory-level variation that undermines reproducibility and confounds cross-laboratory and retrospective comparison.</p><p><strong>Objectives: </strong>To provide an open-source, R-native workflow for targeted multiple reaction monitoring (MRM/SRM) mass spectrometry data that consolidates vendor file conversion, peak integration, and QC reporting into a single reproducible pipeline while preserving auditable, human-in-the-loop peak review.</p><p><strong>Methods: </strong>MStargetR builds on msConvert and Skyline through three modules: msConvertR (vendor-to-mzML conversion), PeakForgeR (peak boundary optimisation and automated peak integration executed through Skyline), and qcCheckR (normalisation, concentration calculation, signal and batch correction, and reporting). Additionally, MStargetR has a standalone correction module and a Shiny graphical user interface. Third-party tools are pinned in version-controlled Docker images (with Apptainer support for high-performance computing), and each analytical plate emits a fully populated sky document for inspection and reimport.</p><p><strong>Results: </strong>Applied to a published targeted lipidomics dataset of 128 human plasma samples targeting 1,161 lipid species, MStargetR processed all samples end-to-end, recovering all 1,161 targeted lipid features, 949 of which (81.7%) were detected and returned RSD < 30% across replicated long-term reference QCs. Analysis scaled linearly to 4,200 samples, averaging 4.1 s per sample.</p><p><strong>Conclusion: </strong>MStargetR delivers automated batch processing, auditable peak review, and a documented QC layer in a single reproducible pipeline, supporting FAIR-aligned targeted metabolomics.</p>","PeriodicalId":18506,"journal":{"name":"Metabolomics","volume":"22 5","pages":""},"PeriodicalIF":3.5,"publicationDate":"2026-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13615125/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149062553","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comparative ¹H-NMR profiling of plasma and serum metabolites in giraffes and white rhinoceroses.","authors":"G Osthoff, S Mason, L Schmidt, A Tordiffe, F Deacon","doi":"10.1007/s11306-026-02535-0","DOIUrl":"10.1007/s11306-026-02535-0","url":null,"abstract":"<p><strong>Background: </strong>Blood metabolite profiling can provide descriptive information on physiological variation in wildlife, but interpretation is sensitive to sampling design, specimen matrix and analytical batch.</p><p><strong>Objectives: </strong>To characterise quantified blood metabolites in apparently healthy giraffes and white rhinoceroses, examine sex-associated differences within each species, and conduct an exploratory matrix-matched interspecies comparison.</p><p><strong>Methods: </strong>Proton nuclear magnetic resonance spectra were available for 24 valid giraffe sampling occasions from 19 animals and for 45 white rhinoceroses. Metabolites were quantified jointly from the original spectra. Design-defined comparisons used log₂-transformed concentrations, Welch tests, Benjamini-Hochberg false-discovery correction, effect sizes and permutation, rank-based, leave-one-out and annotation-confidence sensitivity analyses.</p><p><strong>Results: </strong>No sex-associated metabolite differences were detected among the 2017 Rooipoort giraffe serum samples. Nine metabolites met the primary false-discovery criterion in the rhinoceros sex comparison, although only N-acetylglucosamine showed consistently strong evidence across all sensitivity analyses. In the comparison of six verified giraffe and 45 rhinoceros EDTA-plasma samples, 36 of 50 metabolites differed by the primary analysis; 28 formed a conservative core supported by all statistical tests and all leave-one-giraffe-out analyses. The core remained significant after adjustment for sex. Collection year was completely confounded with serum versus plasma in giraffes and was not tested inferentially.</p><p><strong>Conclusions: </strong>The two study groups had markedly different measured plasma metabolite profiles, with a coherent difference among branched-chain amino-acid-related metabolites. However, species was inseparable from NMR acquisition batch, and the small giraffe group limits biological and pathway-level inference. The concentrations provide exploratory baseline data rather than formal reference intervals.</p>","PeriodicalId":18506,"journal":{"name":"Metabolomics","volume":"22 5","pages":""},"PeriodicalIF":3.5,"publicationDate":"2026-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13601079/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149030906","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comparative metabolomics of paired maternal-cord samples identifies pathway-level divergence.","authors":"Ashley Van Winckel, Mrinalini Gupta, Rachel Klein, Jagadeesh Puvvula, Joseph M Braun, Kurt D Pennell, Emily A DeFranco, Shuk-Mei Ho, Yuet-Kin Leung, Ann M Vuong, Zana Percy, Priyanka Bhashyam, Raymund Lee, Dean P Jones, Vilinh Tran, Dasom V Kim, Shouxiong Huang, Aimin Chen, Katherine E Manz","doi":"10.1007/s11306-026-02528-z","DOIUrl":"10.1007/s11306-026-02528-z","url":null,"abstract":"<p><strong>Introduction: </strong>During pregnancy, the maternal and fetal metabolomes are linked and can influence one another through factors such as maternal diet. However, there is a lack of understanding of baseline maternal and neonate metabolomic similarities and differences.</p><p><strong>Objectives: </strong>To investigate whether, for typical dyads, maternal metabolomic profiles can serve as a proxy for fetal metabolomic profiles, we conducted a cross-sectional study among a cohort of 65 pregnant persons and their neonates.</p><p><strong>Methods: </strong>We collected maternal and cord blood at the time of the delivery and utilized high-resolution mass spectrometry to perform untargeted metabolomics on maternal (n = 65) and neonate (n = 65) samples. We performed principal component analysis of the detected features to assess differences between mothers and neonates. We then performed a metabolome-wide association study to identify significant features and subsequently performed pathway enrichment analysis to identify associated metabolic pathways.</p><p><strong>Results: </strong>We observed distinct separation between features detected in mothers and neonates from both negative and positive ionization data. Our pathway analysis indicated that maternal and neonate metabolomes differ with respect to five major classes of metabolism, with 16 pathways implicated in metabolic differences between mothers and neonates. We observed pathway-specific metabolomic differences in mothers only, for fatty acid and lipid metabolism, with neonate metabolomic differences driven by non-pathway specific alterations in the global fetal metabolic profile.</p><p><strong>Conclusion: </strong>Our study provides evidence to support that maternal metabolomes are not proxies for fetal metabolomes and provides important insight on neonate metabolic changes in the window immediately before and after birth.</p>","PeriodicalId":18506,"journal":{"name":"Metabolomics","volume":"22 5","pages":""},"PeriodicalIF":3.5,"publicationDate":"2026-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13601144/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149030898","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Metabolic profiling of Escherichia coli under deuterium oxide-induced stress.","authors":"Sahand Shams, Ivayla Roberts, Ahmed Nusaim Satheek Rehuman, Nigel Gotts, Yun Xu, Shwan Ahmed, Fabian Jourdan, Catherine Winder, Adam Burke, Royston Goodacre, Howbeer Muhamadali","doi":"10.1007/s11306-026-02532-3","DOIUrl":"10.1007/s11306-026-02532-3","url":null,"abstract":"<p><strong>Introduction: </strong>Some bacteria tolerate deuterium oxide (D₂O) and are able to grow efficiently, while others have slower growth phenotypes. Thus, for some bacteria D₂O perturbs hydrogen-dependent enzymatic processes through kinetic isotope effects, yet the resulting metabolic adaptations in bacteria are not fully understood. In particular, the biochemical factors underlying strain-specific tolerance to D₂O remain unclear.</p><p><strong>Objectives: </strong>This study aimed to characterise the global metabolic responses of D₂O-susceptible and D₂O-tolerant Escherichia coli isolates, and to identify pathways and metabolites associated with isotopic stress tolerance.</p><p><strong>Methods: </strong>Five uropathogenic E. coli isolates and the reference strain E. coli K-12 MG1655, were grown in minimal medium supplemented with glucose and casamino acids containing 0%, 40%, and 80% D₂O. Growth profiles were monitored, and intracellular metabolites were extracted at strain- and condition-specific time points corresponding approximately to the midpoint of the maximum observed OD₆₀₀ . Untargeted LC-MS analysis was performed in both positive (ESI+) and negative (ESI-) ionisation modes, and data were processed using established metabolomics workflows. Statistical analyses included PCA, PC-DFA, two-way ANOVA (FDR < 0.05), fold-change assessment, and pathway enrichment analysis.</p><p><strong>Results: </strong>Growth profiling showed strain-dependent and progressively greater inhibition with increasing D₂O concentration, with stronger effects in the susceptible isolates. Metabolomic analysis identified 44 significantly altered metabolites across nine metabolic pathways, including central carbon metabolism, amino acid degradation, nucleotide metabolism, and redox processes. Susceptible strains showed pronounced changes in metabolites associated with glutathione and polyamine metabolism, nicotinate and nicotinamide metabolism, nucleotide metabolism and central-carbon-associated processes. In contrast, tolerant strains generally showed more moderate abundance changes in several of these metabolite groups. Additional responses in susceptible isolates included changes in amino acid-, dipeptide- and polyamine-associated metabolites, whereas tolerant isolates generally showed more moderate responses.</p><p><strong>Conclusions: </strong>D₂O exposure was associated with significant abundance changes in metabolites involved in central carbon-associated, amino acid, nucleotide, nicotinate and nicotinamide, glutathione and polyamine metabolism in E. coli. The metabolic trajectories of susceptible versus tolerant isolates diverge significantly, revealing strain-specific adaptive strategies. These findings provide a biochemical basis for isotopic stress tolerance and enhance our understanding of how bacteria remodel metabolism under heavy-water exposure.</p>","PeriodicalId":18506,"journal":{"name":"Metabolomics","volume":"22 5","pages":""},"PeriodicalIF":3.5,"publicationDate":"2026-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13601189/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149030880","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Urinary metabolomic signatures of muscle injury and recovery in elite football players.","authors":"Guillermo Quintás, Ricard Pruna, Manuel Wong, Sandra Mechó, Pau Madrero, Juan Daniel Sanjuán-Herráez, Gil Rodas","doi":"10.1007/s11306-026-02530-5","DOIUrl":"10.1007/s11306-026-02530-5","url":null,"abstract":"<p><strong>Introduction: </strong>Muscle injuries are a leading cause of time-loss in elite football, highlighting the need for objective biomarkers capable of reflecting the athlete's physiological state. Monitoring strategies rely predominantly on external load metrics and may not fully capture internal physiological responses to training and competition. Urinary metabolomics offers a non-invasive approach to characterize injury related physiological processes.</p><p><strong>Objectives: </strong>To identify urinary metabolomic signatures associated with muscle injury in elite football players and to explore their potential utility for monitoring injury-related physiological stress and recovery.</p><p><strong>Methods: </strong>This observational longitudinal study included 287 urine samples collected from 121 elite male football players across two consecutive seasons. Samples were clinically classified as muscle injury (n = 30) or control (n = 257). Targeted UPLC-MS quantified amino acids and tryptophan-related metabolites. Univariate analysis, pathway over-representation analysis, and PLS-DA were applied to identify injury-associated metabolic patterns RESULTS: Muscle injury was associated with alterations in amino acid turnover, purine metabolism, energetic stress, and tryptophan catabolism. Exploratory pathway analysis suggested enrichment of amino acid-related pathways, although interpretation was limited by the targeted nature of the analytical panel. PLS-DA identified an injury-associated metabolic signature with a cross-validated AUROC of 0.88 (sensitivity 73%, specificity 88%; p < 0.003). Key discriminant metabolites included β-aminoisobutyric acid, hypoxanthine, xanthurenic acid, β-alanine, and alanine. Exploratory visual assessment of individual longitudinal trajectories suggested a return toward baseline during rehabilitation.</p><p><strong>Conclusions: </strong>Urinary metabolomics identifies coordinated metabolic alterations associated with muscle injury in elite football players, supporting its potential as a future complementary tool to external load monitoring. Further validation in larger cohorts is required before these systemic signatures can be applied to clinical monitoring or recovery assessment.</p>","PeriodicalId":18506,"journal":{"name":"Metabolomics","volume":"22 5","pages":""},"PeriodicalIF":3.5,"publicationDate":"2026-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13601168/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149030919","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Metabolic profiling analysis of cytochrome b₅ production in E. coli N4830-1 using GC-MS.","authors":"Thanyaporn Tengsuttiwat, Adam Burke, Naheed Nazly Kaderbhai, Joe Gallagher, Howbeer Muhamadali, Royston Goodacre","doi":"10.1007/s11306-026-02522-5","DOIUrl":"10.1007/s11306-026-02522-5","url":null,"abstract":"<p><strong>Introduction: </strong>Recombinant protein production is pivotal across diverse industries, necessitating efforts to enhance both quantity and quality.</p><p><strong>Objectives: </strong>We employed gas chromatography coupled with mass spectrometry (GC-MS) to investigate the metabolic effects of producing mammalian cytochrome b₅ in the bacterial host E. coli N4830-1. The model system studied involved the cyt b₅ gene being introduced on plasmids into the host with varying copy numbers (0-6) under a λP_L heat-sensitive promoter.</p><p><strong>Methods: </strong>Metabolic profiling involved GC-MS analysis with quality assessments using pooled QCs and multivariate chemometric analysis. This approach revealed specific metabolic features (identified to Level 2 of the Metabolomics Standards Initiative ) correlating significantly with different cultivation conditions and variable copy numbers of the cyt b₅ gene among the examined bacterial strains.</p><p><strong>Results: </strong>Our study shows that CYT b₅ production imposed a substantial energetic burden, reflected by depletion of metabolites associated with the tricarboxylic acid cycle, glycolysis/gluconeogenesis, pentose phosphate pathway, and glyoxylate metabolism, indicating increased ATP demand. Concurrent reductions in unsaturated fatty acids and changes in lipid-related metabolites suggest membrane remodeling in response to temperature induction (needed to initiate production of CYT b₅), as well as metabolic stress. Alterations in glyoxylate shunt and pentose phosphate pathway intermediates further indicate metabolic reprogramming to maintain carbon homeostasis, while significant changes in nucleotide- and amino acid-related metabolites suggest impacts on biosynthetic capacity associated with recombinant expression and gene copy number variation.</p><p><strong>Conclusion: </strong>Overall, these findings demonstrate that CYT b₅ production induces coordinated metabolic adjustments affecting energy-related metabolic pathways, bacterial cell wall and membrane biosynthesis, nucleotide metabolisms and bacterial stress responses, providing valuable insights that may be useful for the optimisation of recombinant protein production processes.</p>","PeriodicalId":18506,"journal":{"name":"Metabolomics","volume":"22 5","pages":""},"PeriodicalIF":3.5,"publicationDate":"2026-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13597647/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149025357","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Urinary metabolomics profile in children with ureteropelvic junction obstruction.","authors":"Lucas Henrique Ferreira da Silva, Marcos Figueiredo Mello, Felipe Guilherme Hamoy Kataoka, Umberto Fauze Amsei Filho, João Pedro Simon Farah, Lydia Fumiko Yamaguchi, Massuo Jorge Kato, Marcone Augusto Leal de Oliveira, Andréa Tedesco Faccio, Lucia Andrade, Francisco Tibor Dénes, Roberto Iglesias Lopes, Marina Franco Maggi Tavares","doi":"10.1007/s11306-026-02527-0","DOIUrl":"10.1007/s11306-026-02527-0","url":null,"abstract":"&lt;p&gt;&lt;strong&gt;Introduction: &lt;/strong&gt;Fetal hydronephrosis (HN) is detected in about 0.25-1% of fetuses, where ureteropelvic junction obstruction (UPJO) is the most commonly found congenital urinary tract anomaly, remaining the leading cause of kidney failure in infants and children. Since it is a spectral disease, UPJO represents a particularly challenging management. Severe UPJO must be treated surgically to avoid impairment of renal function, but children with non-obstructive hydronephrosis can be treated conservatively. There has been controversy regarding the indication for surgical intervention in asymptomatic patients.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Objectives: &lt;/strong&gt;This pilot study aimed at investigating urine samples from children with UPJO using gas- and high-performance liquid-chromatography coupled to mass spectrometry (GC- and HPLC-MS) via untargeted metabolomics to prospect discriminatory metabolites indicative of hydronephrosis spectral progression that may contribute to optimize clinical decision-making.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Methods: &lt;/strong&gt;Thirty-seven patients, whose clinical characteristics were recorded upon visits, had urinary samples collected, processed and analyzed by both GC- and HPLC-MS analytical platforms. Three distinct age-matched groups (2-12 years old) were inspected: 10 children with obstructive HN (OHN) established at initial imaging diagnosis, 15 asymptomatic children with non-obstructive HN (NOHN), and 12 children without any urinary tract problems as control group (CTR). Univariate analysis (including distribution checking and goodness-of-fit testing using ANOVA, Tukey test, and Benjamini-Hochberg procedure for FDR estimation) and multivariate analysis (PLS-DA, using cross-validation and permutation testing) were applied to the metabolomics data. Exploratory ROC curve analyses were performed using combinations of PLS-DA ranked features with VIP &gt; 1 to assess their discriminatory performance.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Results: &lt;/strong&gt;Metabolomics profiling revealed distinct expression patterns upon selected group comparisons. The inspection of discriminatory metabolites across the different study groups allowed a clear visualization of the disease progression at the molecular level. Moreover, the discrimination of asymptomatic patients (NOHN group) from those requiring surgical intervention (OHN group) is of upmost relevance and could also be delineated here. All univariate and multivariate methods applied to both GC- and HPLC-MS data exhibited good statistical performance (adjusted p-values &lt; 0.05, 0.04 &lt; q-values &lt; 0.1, and 0.662 &lt; AUC &lt; 0.882 for univariate analysis; p-value &lt; 0.03, 3 &lt; F &lt; 11.4, 0.984 &lt; R&lt;sup&gt;2&lt;/sup&gt;&lt;0.996, 0.714 &lt; Q&lt;sup&gt;2&lt;/sup&gt;&lt;0.859, and 0.923 &lt; AUC &lt; 0.995 for multivariate analysis) resulting in a total of 94 discriminatory metabolites, suggesting strong potential clinical value as a diagnostic/prognostic signature. Worth mentioning cystine and methionine sulfoxide exhibiting the largest positive fold change scores, 15","PeriodicalId":18506,"journal":{"name":"Metabolomics","volume":"22 5","pages":""},"PeriodicalIF":3.5,"publicationDate":"2026-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13597631/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149025376","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comparative analysis of amino acid profiles across pediatric groups stratified by asthma and IgE-dependent allergy showed differences in serum asparagine levels.","authors":"Natalia Rzetecka-Mańka, Martyna Pajewska-Szmyt, Joanna Matysiak, Paulina Sobkowiak, Irena Wojsyk-Banaszak, Anna Bręborowicz, Szymon Plewa, Dagmara Pietkiewicz, Jan Matysiak, Agnieszka Klupczyńska-Gabryszak","doi":"10.1007/s11306-026-02533-2","DOIUrl":"10.1007/s11306-026-02533-2","url":null,"abstract":"<p><strong>Background: </strong>Although childhood asthma and IgE-dependent allergy frequently co-occur, the characterization of amino acid profiles associated with these conditions remains incomplete. The diagnosis of asthma and IgE-dependent allergy in children under five years of age is mainly based on clinical criteria, repeated specialist assessments, therapeutic response, and the exclusion of alternative causes, with functional testing performed when feasible. Therefore, identifying molecular indicators could improve the characterization and diagnosis of asthma in pediatric patients.</p><p><strong>Materials and methods: </strong>The study included 113 serum samples from pediatric children. The study examined a comprehensive profile of free amino acids among four groups of children aged six months to five years. Three study groups were analyzed: children with asthma, children with asthma and IgE-dependent allergies, and children with IgE-dependent allergies along with one control group without asthma and IgE-dependent allergy. The targeted metabolomic analysis was performed using the Chromsystems kit. Samples were analyzed using a triple quadrupole tandem mass spectrometer coupled with a high-performance liquid chromatograph. Then, univariate statistical analyses were performed.</p><p><strong>Results: </strong>The method enabled quantification of 26 amino acids. The statistical analysis was conducted using the Mann-Whitney U and t-test. A significant difference in one amino acid concentration was found between patients with asthma and those with asthma and IgE-dependent allergy - asparagine (p-value 0.025). In addition, two amino acids distinguished the children with asthma from the control group: alpha-aminobutyric acid (p-value 0.011) and asparagine (p-value 0.017).</p><p><strong>Conclusions: </strong>The research suggests a potential connection between asparagine levels and childhood asthma, as well as asthma with IgE-dependent allergy. This study involving four groups of pediatric patients may provide a basis for further scientific research into the role of amino acids, particularly asparagine, in n the molecular mechanisms underlying asthma.</p>","PeriodicalId":18506,"journal":{"name":"Metabolomics","volume":"22 5","pages":""},"PeriodicalIF":3.5,"publicationDate":"2026-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13582370/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148983075","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}