The mobilization and redistribution of organic contaminants in groundwater is the basis and key to explore its dynamic evolution and appropriate remediation. The naturally occurring diametrical temperature gradient during freezing and thawing cycle leads to distinct behaviors of organic contaminants in groundwater. In this study, the pore-scale distribution of diesel oil in the porous media was quantitatively divided into capillary fluid state (CFS) and free fluid state (FFS) based on multiphase flow dynamics, employing low-field nuclear magnetic resonance (LF-NMR) technology. The pore-scale distribution of diesel oil depends not only on the freezing and thawing cycle but also on the temperature gradient according to LF-NMR results. The content of diesel oil in the CFS generally increases with a positive temperature gradient (e.g. freezing) compared to a negative temperature gradient (e.g. thawing), while the content of diesel oil in the FFS generally decreases. This dependence of the temperature gradient on pore-scale distribution of the diesel oil is positively correlated with the particle size of the porous medium. Furthermore, the pore-scale distribution of the diesel oil during the freezing and thawing cycle is influenced by the kinematic viscosity of the diesel oil. There is an exponential relationship between the diesel oil content and the kinematic viscosity, independent of the freezing or thawing process. During the freezing process, the diesel oil migrates from FFS to CFS, while this migration is reversed during the thawing process. The reverse migration of the diesel oil between the freezing and thawing processes leads to a spatial redistribution of the diesel oil, which is controlled by both the fluid energy and the capillary force. The present work provide meaningful guidance for the remediation of groundwater contamination in cold regions.

Chili peppers (Capsicum annuum L.) are economically valuable crops belonging to the Solanaceae family and are popular worldwide because of their unique spiciness and flavor. In this study, differences in the metabolomes of landrace (Subicho) and disease-resistant pepper cultivars (Bulkala and Kaltanbaksa) widely grown in Korea are investigated using a 1H NMR-based metabolomics approach. Specific metabolites were abundant in the pericarp (GABA, fructose, and glutamine) and placenta (glucose, asparagine, arginine, and capsaicin), highlighting the distinct physiological and functional roles of these components. Both the pericarp and placenta of disease-resistant pepper cultivars contained higher levels of sucrose and hexoses and lower levels of alanine, proline, and threonine than the traditional landrace cultivar. These metabolic differences are linked to enhanced stress tolerance and the activation of defense pathways, imbuing these cultivars with improved resistance characteristics. The present study provides fundamental insights into the metabolic basis of disease resistance in chili peppers, emphasizing the importance of multi-resistant varieties to ensure sustainable agriculture and food security. These resistant varieties ensure a stable supply of high-quality peppers, contributing to safer and more sustainable food production systems.

The present investigation has evaluated the use of effluents from a secondary municipal wastewater treatment plant for biomass production and potential of the biomass for biodiesel production. Cultivations of Chlorella vulgaris using wastewater, wastewater with supplementation, and WC medium were carried out. Effect of wastewater collected in different months on biomass productivity (BP) and lipid composition was studied. Methods based on NMR and GC-MS techniques were applied for determining the composition of the lipids and their fatty acid profile including poly unsaturated fatty acids (PUFAs). Lipids extracted are comprised of both neutral (tri acyl glycerides, TAG; free fatty acids, FFA) and polar (glyco glycero/phospho) lipids. The TAG content of the extracted lipids was determined in the range of 22.5-41.3% w/w. The NMR and GC-MS compositional results of microalgal lipids of biomasses cultivated in wastewater without nutrient supplementation, collected in different months, showed potential for biodiesel production. The fatty acid profiles of neutral and polar lipids, which are mainly comprised of saturated and unsaturated long alkyl chain (C16-C22) fatty acids, are potential sources for the biodiesel and food industry. The concentration of nitrates (45-78 mg L-1) in wastewater without supplementation, collected in different months, was found to be optimum to enable cultivation of biomasses with reasonably good BP of 21.5-28.1 mg L-1 day-1. Similar results have been obtained in the present work as well as reported in the literature in the case of WC medium (nitrate, 69 mg L-1) with BP of 25.5-28.2 mg L-1 day-1, thus highlighted the significance of the presented work.

This study explored the extracellular metabolomic responses of three different Salmonella enterica serotype Typhimurium (S. Typhimurium) strains-ATCC 13311 (STy1), NCCP 16964 (STy4), and NCCP 16958 (STy8)-cultured at refrigeration temperatures. The objective was to identify the survival mechanisms of S. Typhimurium under cold stress by analyzing variations in their metabolomic profiles. Qualitative and quantitative assessments identified significant metabolite alterations on day 6, marking a critical inflection point. Key metabolites such as trehalose, proline, glycerol, and tryptophan were notably upregulated in response to cold stress. Through multivariate analyses, the strains were distinguished using three metabolites-4-aminobutyrate, ethanol, and uridine-as potential biomarkers, underscoring distinct metabolic responses to refrigeration. Specifically, STy1 exhibited unique adaptive capabilities through enhanced metabolism of betaine and 4-aminobutyrate. These findings highlight the variability in adaptive strategies among S. Typhimurium strains, suggesting that certain strains may possess more robust metabolic pathways for enhancing survival in refrigerated conditions.

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BACKGROUND: Acute flaccid paralysis (AFP) is a complex clinical syndrome with various aetiologies. If untreated, AFP may lead to death due to failure of respiratory muscles. Tick paralysis, which is a noninfectious neurologic syndrome of AFP, occurs following tick attachment, engorgement, and injection of tick saliva toxins. There is no specific diagnostic test for tick paralysis, and mortality increases as definitive diagnosis is delayed. Although metabolomic investigation of tick saliva was conducted, there is a lack of research on metabolomic evaluation of hosts affected by tick paralysis.
OBJECTIVE: Thus, the aim of this study is to investigate metabolomic changes in serum samples of dogs with tick paralysis due to Rhipicephalus sanguineus using NMR-based metabolomics and to identify potential diagnostic/prognostic markers.
METHODS: Forty dogs infested with R. sanguineus, with clinical findings compatible with AFP and with a confirmed tick paralysis diagnosis ex juvantibus, constituted the Paralysis Group. Ten healthy dogs, which were admitted either for vaccination and/or check-up purposes, constituted the Control Group. After the confirmation tick paralysis, medical history, vaccination and nutritional status, body surface area and estimated tick numbers of all the dogs were noted. Physical examination included body temperature, heart and respiratory rate, capillary refill time evaluation and Modified Glasgow Coma Scale calculation. Serum samples were extracted from venous blood samples of all the dogs and were prepared for NMR analysis, and NMR-based metabolomics identification and quantification were performed.
RESULTS: NMR-based serum metabolomics of the present study revealed distinct up/down-regulated expressions, presenting a promising avenue. Moreover, it was observed that energy metabolism and especially liver functions were impaired in dogs with tick paralysis, and not only the respiratory system but also the kidneys were affected.
CONCLUSIONS: It was concluded that the present approach may help to better understand the pathological mechanisms developing in cases of AFP due to tick paralysis.

BACKGROUND: This study aims to identify metabolomic signatures in uterine fluid of women with idiopathic recurrent spontaneous miscarriage (IRSM) during window of implantation (WOI). Also, glucose transporters GLUT3 and GLUT4 and proteins of PI3K-Akt signaling pathway in endometrial tissue are assessed.
METHODS: Paired uterine fluid and endometrial biopsies were collected during WOI from women with IRSM (n = 24) and healthy women with azoospermic male partners as controls (n = 15). NMR metabolomics was used to identify the dysregulated metabolites in uterine fluid of IRSM women. Additionally, proteins and glucose transporters were investigated in the endometrial tissue using immunohistochemistry (IHC) and western blotting.
RESULTS: Uterine fluid metabolomics indicated eleven metabolites to be significantly downregulated in IRSM. While expression levels of PI3K (p85), PI3K (p110), p-Akt (Thr308), p-Akt (Ser473), GLUT3 and GLUT4 were significantly downregulated in endometrial tissue of these women, p-IKK α/β (Ser176/180) and p-NFkBp65 (Ser536) were significantly increased.
CONCLUSIONS: Our findings suggest that dysregulation of PI3K/Akt pathway in the uterine microenvironment could be a likely cause of endometrial dysfunction, thereby affecting implantation. Further studies on the downstream effects of the Akt signaling pathway in-vitro for improved understanding of the Akt-mediated cellular responses in IRSM is, therefore, warranted.

BACKGROUND: Metabolomics data is often complex due to the high number of metabolites, chemical diversity, and dependence on sample preparation. This makes it challenging to detect significant differences between factor levels and to obtain accurate and reliable data. To address these challenges, the use of Design of Experiments (DoE) techniques in the setup of metabolomic experiments is crucial. DoE techniques can be used to optimize the experimental design space, ensuring that the maximum amount of information is obtained from a limited sample space.
OBJECTIVE: This review aims at providing a baseline workflow for applying DoE when generating metabolomics data.
UNASSIGNED: The review provides insights into the theory of DoE. The review showcases the theory being put into practice by highlighting different examples DoE being applied in metabolomics throughout the literature, considering both targeted and untargeted metabolomic studies in which the data was acquired using both nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry techniques. In addition, the review presents DoE concepts not currently being applied in metabolomics, highlighting these as potential future prospects.

Flowers are gaining considerable interest among consumers as ingredients in food, beverages, cosmetics, and natural health products. The supply chain trades in multiple forms of botanicals, including fresh whole flowers, which are easier to identify than dried flowers or flowers processed as powdered or liquid extracts. There is a gap in the scientific methods available for the verification of flower species ingredients traded in the supply chains of multiple markets. The objective of this paper is to develop methods for flower species ingredient verification using two orthogonal methods. More specifically, the objectives of this study employed both (1) DNA-based molecular diagnostic methods and (2) NMR metabolite fingerprint methods in the identification of 23 common flower species ingredients. NMR data analysis reveals considerable information on the variation in metabolites present in different flower species, including color variants within species. This study provides a comprehensive comparison of two orthogonal methods for verifying flower species ingredient supply chains to ensure the highest quality products. By thoroughly analyzing the benefits and limitations of each approach, this research offers valuable insights to support quality assurance and improve consumer confidence.

Fmr1 (fragile X messenger ribonucleoprotein 1)-knockout (KO) rats, modeling the human Fragile X Syndrome (FXS), are of particular interest for exploring the ASD-like phenotype in preclinical studies. Gestational exposure to chlorpyrifos (CPF) has been associated with ASD diagnosis in humans and ASD-like behaviors in rodents and linked to the microbiota-gut-brain axis. In this study, we have used both Fmr1-KO and wild-type male rats (F2 generation) at postnatal days (PND) 7 and 40 obtained after F1 pregnant females were randomly exposed to 1 mg/kg/mL/day of CPF or vehicle. A nuclear magnetic resonance (NMR) metabolomics approach together with gene expression profiles of these F2 generation rats were employed to analyze different brain regions (such as prefrontal cortex, hippocampus, and cerebellum), whole large intestine (at PND7) and gut content (PND40). The statistical comparison of each matrix spectral profile unveiled tissue-specific metabolic fingerprints. Significant variations in some biomarker levels were detected among brain tissues of different genotypes, including taurine, myo-inositol, and 3-hydroxybutyric acid, and exposure to CPF induced distinct metabolic alterations, particularly in serine and myo-inositol. Additionally, this study provides a set of metabolites associated with gastrointestinal dysfunction in ASD, encompassing several amino acids, choline-derived compounds, bile acids, and sterol molecules. In terms of gene expression, genotype and gestational exposure to CPF had only minimal effects on decarboxylase 2 (gad2) and cholinergic receptor muscarinic 2 (chrm2) genes.