Non-targeted Approach Research Articles

Non-Targeted Metabolomics Analysis Reveals Metabolite Profiles Change During Whey Fermentation with Kluyveromyces marxianus

Background: Whey fermentation could produce bioactive substances with immunomodulatory effects, metabolic syndrome modulation, and antioxidant properties, thereby imparting functional characteristics to products and facilitating the development of novel foods with health-promoting potential. Methods: A non-targeted metabolomics approach using liquid chromatography–mass spectrometry (LC-MS) was employed to investigate changes in the metabolite profiles of whey fermented by Kluyveromyces marxianus strain KM812 over varying fermentation durations. Results: The findings demonstrated a progressive enrichment of metabolites over time. A total of 151 differential metabolites were identified and categorized primarily into amino acids, peptides, and analogues, fatty acids and conjugates, and carbohydrates and conjugates, as well as benzoic acids and derivatives. The highest relative content of whey metabolites was observed at 48 h of fermentation, with a cumulative increase of 1.45-fold, 1.49-fold, 3.39-fold, and 1.24-fold for peptides and amino acids, peptides, and analogues, fatty acids and conjugates, and carbohydrates and conjugates, respectively. Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis revealed associations with 23 specific metabolites and delineated 9 metabolic pathways, predominantly involved in amino acid and lipid metabolism. Conclusions: Based on the above, KM812 could effectively degrade macromolecular substances in whey into small molecules such as L-isoleucine, ornithine, betaine, α-linolenic acid, and palmitoleic acid, thereby influencing the nutritional and functional properties of whey. In-depth analysis of the metabolic products in KM812-fermented whey could provide a theoretical basis for the development of functional foods derived from small molecules in the future.

Integrated Transcriptomic and Metabolomic Analyses Reveal Changes in Aroma- and Taste-Related Substances During the Withering Process of Black Tea

Withering is one of the major processing steps critical for the quality of black tea. In this study, we investigated the mechanisms underlying the physicochemical changes in metabolites and gene expression during the withering process of black tea using metabolomic and transcriptomic approaches, respectively. Based on gas chromatography/mass spectrometry non-targeted metabolomic approaches (GC-MS) and ultra-high performance liquid chromatograph–tandem mass spectrometry (UHPLC-MS/MS), a total of 76 volatile compounds and 160 non-volatile compounds were identified from tea leaves, respectively. RNA-seq analysis revealed that the number of differentially expressed genes (DEGs) for the comparative combination of withering time (i.e., W4h, W6h, W8h, W10h, and W12h) compared with CK (i.e., fresh leaves) were 3634, 2906, 4127, 5736, and 7650, respectively. The core genes in starch metabolism, namely alpha-amylase (AMY) and beta-amylase (BAM), were upregulated as withering time increased. AMY and BAM contributed to the decomposition of starch to increase the soluble sugars. The content of tea leaf alcohols and aldehydes, which are the vital contributors for greenish aroma, gradually decreased as withering time increased due to the downregulation of associated genes while the compounds related to sweet and fruity characteristics increased due to the upregulated expression of related genes. Most DEGs involved in amino acids were significantly upregulated, leading to the increase in free amino acids content. However, DEGs involved in catechins metabolism were generally downregulated during withering, and resulted in a reduction in catechins content and the accumulation of theaflavins. The same trend was observed in alpha-linolenic acid metabolism-related genes that were downregulated and enhanced the reduction in grassy aroma in black tea. The weighted gene co-expression network analysis (WGCNA) of DEGs showed that one module can be associated with more components and one component can be regulated by various modules. Our findings provide new insights into the quality formation of black tea during the withering process.

Nationwide human biomonitoring strategy in Korea: Prioritization of novel contaminants using GC/TOF-MS with suspect and non-target screening

According to global regulations on hazardous chemicals, numerous alternatives have been manufactured and used in various consumer products. Suspect and non-target analyses are advanced analytical techniques used for identifying novel contaminants. In the present study, suspect and non-target analytical approaches using a gas chromatography coupled to a time-of-flight mass spectrometer were applied to identify novel contaminants in 40 pooled serum samples from a sub-population (n = 400) of the 2015–2017 national biomonitoring program. Suspect screening analysis was performed using an in-house library based on retention times and quantifier and qualifier ions for 222 contaminants, including persistent organic pollutants and emerging contaminants. Non-target analysis was performed by matching deconvoluted mass spectra to the spectral library from the National Institute of Standards and Technology. The suspect screening analysis identified organochlorinated pesticides, organophosphate esters, phthalate esters, and alternative plasticizers. Among the 68 compounds identified in the non-target analysis, siloxanes, novel organophosphate esters, and UV ink photoinitiators were considered candidates for future inclusion in the biomonitoring program based upon significant human exposure. Our findings demonstrate the feasibility of suspect and non-target analysis to identify novel contaminants to prioritize for inclusion within a national human biomonitoring program.

Novel DART-MS approach for rapid and environmentally friendly determination of the geographical origin of hazelnuts (Corylus avellana L.)

Direct analysis in real time mass spectrometry (DART-MS) is a novel method for the authentication of food and feed that represents a serious alternative to established methods. This study aims to analyze hazelnuts from different origins and identify potential marker metabolites using a high-resolution DART-MS platform and a non-targeted metabolomics approach. To investigate the suitability of DART-MS for authenticating the origin of foods with a high fat content, 172 hazelnut samples from 5 countries were analyzed. Data evaluation using principal component analysis (PCA) and Random Forest-based classification led to an accuracy of 93.2 %, demonstrating the high valence of the DART-MS approach for verifying the origin of hazelnuts. In addition, 16 marker metabolites were identified and revealed the importance of di- and triacylglycerols for the authentication of hazelnuts. These results demonstrate the high suitability of DART-MS based analysis as a rapid, cost-effective, and environmentally friendly approach for food authentication.

Latest trends in the environmental analysis of PFAS including nontarget analysis and EOF-, AOF-, and TOP-based methodologies.

Ubiquitous environmental occurrence of per- and polyfluoroalkyl substances (PFAS) underscores the critical need to broaden investigative efforts in effective screening, risk assessment, and remediation. Owing to thebroad spectrum of PFAS, various analytical techniques have been extensively utilized to attain inclusivity, with notable attention given to methods such as extractable organic fluorine (EOF), adsorbable organic fluorine (AOF), and the total oxidizable precursor (TOP) assay. These techniques expand the scope of PFAS analysis by estimating perfluoroalkyl acid precursors or the total organochlorine fraction. This review offers a comprehensive comparative overview of up-to-date methodologies, alongside acknowledging the inherent limitations associated with their applications. When coupled with target analysis via low-resolution tandem mass spectrometry, these techniques offer a potential estimation of total PFAS concentrations. Yet, analytical challenges such as the limited availability of reference analytical standards, partial PFAS adsorption, and the entrapment of fluorinated inorganic anions on adsorbent materials often restrict the comprehensiveness of PFAS analysis. So, integrating nontarget analysis using high-resolution mass spectrometry (HRMS) tools fortifies these PFAS mass balance approaches, enabling the development of a more holistic approach for anenvironmental analysis framework. This review provides additional insights into the comparative advantages of PFAS analytical approaches and explores various data prioritization strategies in nontarget screening methods. It advocates for the necessary optimization of PFAS extraction methods, asserting that integrating the nontarget approach would foster the establishment of a comprehensive monitoring framework across diverse environmental matrices. Such integration holds promise for enhancing scientific comprehension of PFAS contamination across diverse environmental matrices.

Abstract 4145826: Atrial Fibrillation Screening During Sinus Rhythm Periods by Interrelated Systems Dynamics Analysis

Background: Previous studies have shown that AF screening in at-risk populations can reduce stroke incidence. However, non-targeted screening approaches often result in high false positive rates, placing an unnecessary burden on the healthcare system. In contrast, artificial intelligence-guided screening has been demonstrated to increase diagnostic yield in large prospective clinical trials. This approach, however, requires recording an ECG and a large-scale dataset for model training. Heart rate variability (HRV) analysis has proven effective in deciphering key heart dynamics. By analyzing HRV as interrelated dynamic systems, it may be possible to facilitate targeted AF screening using wearable devices that measure heart rate. The Koopman operator, used for data-driven modeling of interrelated dynamic systems, has been shown to accurately predict complex phenomena in chaotic systems such as climate forecasting and drug adverse reaction prediction. This is achieved by utilizing common characteristics of the systems for most model parameters, with only a small fraction of the parameters being specific to a certain system. Methods: Long (>10 hour) records from 361 individuals (AFDB, LTAFDB) and healthy individuals' datasets from PhysioNet and THEW were analyzed for inter-beat intervals. The unified dataset was then split into 94 training, 17 validation, and 250 test set patients. Recordings from the training set were used to train both the common and specific parts of the interrelated dynamic systems model for each patient, along with a shared small neural network classifying patients into low and high risk for AF based on the unique (not shared between patients) singular values of the dynamic system model. Patient-specific dynamic system models were then fitted for the validation and test sets to calculate the patient dynamic singular values, which were used to classify patients into low and high risk for AF groups. Results: Atrial fibrillation occurred in 48 of 202 (23%) patients classified as low risk and 35 of 48 (72.9%) patients classified as high risk (odds ratio 8.63, 95% CI 4.23-17.64), yielding 72.9% sensitivity with 76.2% specificity. Conclusion: In this retrospective analysis, classification of the dynamic system model singular values identified patients at high risk for atrial fibrillation from sinus rhythm period.

Application of metabolomics approach to investigate the flavor substance differences between triploid and diploid oysters (Crassostrea angulata)

Oysters, particularly Portuguese oyster (Crassostrea angulata), are highly valued for their nutritional and flavor qualities, making them important in global aquaculture. Triploid oysters have gained attention for maintaining higher meat quality year-round compared to diploids, but there is limited research on how ploidy affects their biochemical and flavor profiles. This study uses a non-targeted metabolomics approach, including gas chromatography-mass spectrometry (GC-MS) and liquid chromatography-mass spectrometry (LC-MS), to investigate flavor substance differences between triploid and diploid C. angulata. A total of 13 volatile compounds were identified in diploid oysters, while 28 were found in triploids. Significant upregulation of inosine, guanosine, L-aspartic acid, and taurine in triploids contributes to their enhanced flavor profile. Additionally, triploids showed higher nicotinamide concentrations, while diploids had increased 25-hydroxycholesterol. These findings highlight the advantages of triploid oysters in aquaculture for improved flavor and nutrition, supporting their potential for year-round production.

Qualitative and quantitative analysis of major components in Abelmoschus manihot flowers treated with different drying methods using UHPLC Q-exactive MS and HPLC-PDA

The flowers of Abelmoschus manihot (L.) Medic are commonly used in clinical practice in China to cure forms of chronic kidney disease. Despite a long history of traditional use, the flowers obtained by different drying technologies have never been fully chemically characterized, and the ranges of constituents between different drying methods have not been comprehensively reported. To establish a quality control and chemical characterization method, a total of 14 batches of samples corresponding to 14 postharvest treatments were studied. Seven flavonoids were quantified using a HPLC-PDA method. The method was validated in terms of linearity (r > 0.999), precision (intra- and inter-day: 0.7–1.4 %), accuracy (99.90–100.7 %), detection limit (0.34–0.46 µg/mL) and quantification limit (1.15–1.52 µg/mL). The contents of total flavonoids in manihot flowers were as follows in descending order: Infrared Drying (50.96 mg/g) > Microwave Drying (41.84 mg/g) ≈ Hot-air Drying (39.58 mg/g) ≈ Fresh (39.35 mg/g) ≈ Primary Drying (38.95 mg/g). Principal component analysis showed that samples processed with Fresh, Primary Drying, and the investigated three modern drying methods were well classified into three domains, indicating an important difference between drying methods. For the purpose of saving the flavonoids contents, infrared drying under 80–100 °C would be most acceptable. Furthermore, using UHPLC Q-Exactive Orbitrap MS data with targeted and non-targeted approaches, 28 compounds were identified in Abelmoschus manihot samples. Flavonoids were the main group of compounds found in Abelmoschus manihot flowers. The study could provide the scientific evidence for the selection and optimization of appropriate drying method for manihot flowers, and also provide the reference for the formation of generic primary drying processing technology for medicinal flowers containing flavonoids.

Metabolomics reveals the metabolic disturbance caused by arsenic in the mouse model of inflammatory bowel disease

Arsenic exposure has long been a significant global health concern due to its association with various human diseases. The adverse health effects of arsenic can be influenced by multiple factors, resulting in considerable individual variability. Individuals with inflammatory bowel disease (IBD) are particularly vulnerable to the effects of toxin exposure, yet the specific impact of arsenic in the context of IBD remains unclear. In this study, we employed a non-targeted metabolomics approach to investigate how arsenic exposure affects metabolic homeostasis in an IBD model using Helicobacter trogontum-infected interleukin-10 deficient mice. Our results demonstrated that arsenic exposure disrupted the balance of various metabolites, including tryptophan, polyunsaturated fatty acids, purine and pyrimidine metabolites, and branched-chain amino acids, in mice with colitis but not in those without colitis. Notably, several crucial metabolites involved in anti-inflammatory responses, oxidative stress, and energy metabolism were significantly altered in mice with colitis. These results indicate that arsenic exposure in an IBD context can lead to extensive metabolic disturbances, potentially exacerbating disease severity and impacting overall health. This study underscores the necessity of evaluating arsenic toxicity in relation to IBD to better understand and mitigate associated health risks.

Impaired unsaturated fatty acid elongation alters mitochondrial function and accelerates metabolic dysfunction-associated steatohepatitis progression

Background and aimsAlthough qualitative and quantitative alterations in liver Polyunsaturated Fatty Acids (PUFAs) are observed in MASH in humans, a causal relationship of PUFAs biosynthetic pathways is yet to be clarified. ELOVL5, an essential enzyme in PUFA elongation regulates hepatic triglyceride metabolism. Nonetheless, the long-term consequences of elongase disruption, particularly in murine models of MASH, have not been evaluated. Approach & resultsIn humans, transcriptomic data indicated that PUFAs biosynthesis enzymes and notably ELOVL5 were induced during MASH progression. Moreover, gene module association determination revealed that ELOVL5 expression was associated with mitochondrial function in both humans and mice. WT and Elovl5-deficient mice were fed a high-fat, high-sucrose (HF/HS) diet for four months. Elovl5 deficiency led to limited systemic metabolic alterations but significant hepatic phenotype was observed in Elovl5−/− mice after the HF/HS diet, including hepatomegaly, pronounced macrovesicular and microvesicular steatosis, hepatocyte ballooning, immune cell infiltration, and fibrosis. Lipid analysis confirmed hepatic triglyceride accumulation and a reshaping of FA profile. Transcriptomic analysis indicated significant upregulation of genes involved in immune cell recruitment and fibrosis, and downregulation of genes involved in oxidative phosphorylation in Elovl5−/− mice. Alterations of FA oxidation and energy metabolism were confirmed by non-targeted metabolomic approach. Analysis of mitochondrial function in Elovl5−/− mice showed morphological alterations, qualitative cardiolipin changes with an enrichment in species containing shorter unsaturated FAs, and decreased activity of I and III respiratory chain complexes. ConclusionEnhanced susceptibility to diet-induced MASH and fibrosis in Elovl5−/− mice is intricately associated with disruptions in mitochondrial homeostasis, stemming from a profound reshaping of mitochondrial lipids, notably cardiolipins.

Changes in the sugars and volatile compounds profiles associated with anthocyanin accumulation in oranges: Blood vs. blond varieties, and slightly pigmented vs. intensely pigmented blood fruit

The blood oranges accumulate anthocyanins in their peel and pulp, which give them their characteristic red colour. To investigate whether there is a specific volatile compounds profile for blood oranges, we compared the volatile composition of the blood varieties ‘Moro’, ‘Tarocco Rosso’ and ‘Sanguinelli’ to that of the blond ones ‘Cadenera’, ‘Salustina’ and ‘Hamlim’ using a non-targeted approach based on HS–SPME–GC–MS. Moreover, fruits from each blood orange variety were divided into slightly and intensely pigmented fruits, and individual sugars and anthocyanins were determined by liquid chromatography to investigate whether their profiles depend on the degree of pulp pigmentation. A total of 101 volatile compounds were identified in this study. Hierarchical Cluster Analysis, including all compounds, revealed that blood oranges have no unique volatiles profile that makes them more similar to one another than to the blond varieties. For blood orange varieties, our results corroborated that greater anthocyanin accumulation in the most intensely pigmented fruit is associated with higher sugar content (an increase of 0.8–2.3 % depending on the variety). Moreover, we reported for the first time that anthocyanin accumulation is also associated with changes in the volatiles profile. A Multifactor Analysis including data on volatiles, sugars and anthocyanin showed that sucrose is the sugar more strongly linked to anthocyanin accumulation. A group of volatile compounds, mainly esters (ethyl acetate, ethyl-2-methyl butanoate and ethyl-2-butenoate) along with ethanol, are present at increased levels, sometimes even doubling in the most intensely pigmented samples compared to the slightly pigmented ones. These results open the door to further investigate the possible metabolic link between sugars and anthocyanins accumulation and changes in volatile compounds.

Identification of Specific Hemoglobin Adduct Patterns in Users of Different Tobacco/nicotine Products by Nontargeted GC-MS/MS Analysis.

Tobacco smoke contains several electrophilic constituents which are capable of forming adducts with nucleophilic sites in DNA and proteins like hemoglobin (Hb) and albumin. New nicotine and tobacco products are discussed as less harmful forms of tobacco use compared to smoking combustible cigarettes (CC) due to reduced exposure to harmful constituents. Hence, the adduct profile in users of various tobacco/nicotine products is expected to differ characteristically. In this article, we present a novel nontargeted screening strategy using GC-MS/MS for Hb adducts based on the analysis of the respective derivatized N-terminal valine adducts after modified Edman degradation. We analyzed blood samples from a clinical study with habitual users of CCs, electronic cigarettes, heated tobacco products (HTPs), oral tobacco, nicotine replacement therapy products and nonusers of any tobacco/nicotine products. Our nontargeted approach revealed significant differences in the Hb adduct profiles of the investigated tobacco/nicotine product user groups. Adduct identification was performed by means of an internal database, retention time estimations based on the theoretical boiling points, as well as in-house synthesized reference compounds. Several chemicals that form adducts with Hb could be identified: methylating and ethylating agents, ethylene oxide, acrylonitrile, acrylamide, glycidamide and 4-hydroxybenzaldehyde. Levels were elevated in smokers compared to all other groups for Hb adducts from methylating agents, ethylene oxide, acrylonitrile, acrylamide and glycidamide. Our approach revealed higher concentrations of Hb adducts formed by ethylation, acrylamide and glycidamide in users of HTPs compared to nonusers. However, concentrations for the latter two were still lower than in smokers. Due to their long half-lives, Hb adducts related to acrylonitrile, acrylamide (glycidamide), and ethylene oxide exposure may be useful for the biochemical verification of subjects̀ compliance in longitudinal and cross-sectional studies with respect to smoking and HTP use/abstinence.

Untargeted Metabolite Profiling Reveals Acute Toxicity of Pentosidine on Adipose Tissue of Rats.

Background: Pentosidine is an advanced glycation end product that is commonly found in heat-processed foods. Pentosidine has been involved in the occurrence and development of some chronic diseases. It was reported that pentosidine exposure can impair the function of the liver and kidneys. Adipose tissue, as an active endocrine organ, plays an important role in maintaining the normal physiological function of cells. However, the metabolic mechanism that causes pentosidine to induce toxicity in adipose tissue remains unclear. Methods: In the study, thirty male Sprague-Dawley rats were divided into a normal diet group, low dose group, and high dose group. A non-targeted metabolomics approach was used to compare the metabolic profiles of adipose tissue between the pentosidine and normal diet groups. Furthermore, histopathological observation and body weight change analysis were performed to test the results of the metabolomics analysis. Results: A total of forty-two differential metabolites were identified. Pentosidine mainly disturbed twelve metabolic pathways, such as ascorbate and aldarate metabolism, glycine, serine, and threonine metabolism, sulfur metabolism, pyruvate metabolism, etc. Additionally, pyruvic acid was identified as a possible key upregulated metabolite involved in thirty-four metabolic pathways. α-Ketoglutaric acid was named as a probable key downregulated metabolite involved in nineteen metabolic pathways based on enrichment network analysis. In addition, histopathological analysis and body weight changes confirmed the results of the metabolomics analysis. Conclusions: These results provided a new perspective for the molecular mechanisms of adipose tissue toxicity induced by pentosidine.

Cardiovascular Drugs as Water Contaminants and Analytical Challenges in the Evaluation of Their Degradation

Cardiovascular drugs have been a burning topic in the field of environmental analytical chemistry in the last few decades. Growing modern healthcare has led to the widespread use of pharmaceuticals. Among these, antihypertensives (sartans, angiotensin-converting enzyme inhibitors) and lipid-regulating drugs (fibrates and statins) are the most frequently consumed and, thus, excreted into wastewater. Their chemical fate during conventional and advanced wastewater treatment, such as ozonation, remains unclear. Analytical chemistry, providing sample pretreatment followed by instrumental analysis, has a tremendous role in water treatment evaluation, mostly from the perspective of parent contaminants’ removals and also assessment of transformation pathways. Ultrasensitive liquid chromatography–mass spectrometry (LC-MS) systems provide many opportunities. By carefully using planned workflows for chromatographic and mass-spectrometric data processing, i.e., suspect and non-target screening approaches, LC-MS allows for the identification and structural elucidation of unknown, predicted, suspected or selected transformation products. Accordingly, some examples and case studies on selected cardiovascular drugs in this review are presented to show the applicability of the used analytical approaches and workflows.

7902 Improvement In Follow-Up Of Post-Hospital Discharge Patients After Targeted Approach

Abstract Disclosure: S. Ward: None. Q. Aziz: None. A.L. Champion: None. K.E. Izuora: None. Improvement in Follow-up of Post-hospital Discharge Patients after Targeted Approach Introduction: Outpatient follow up after discharge from the hospital is a well-established factor affecting health outcomes in patients with chronic medical conditions. A prior QI project at our institution utilizing a Plan-Do-Study-Act (PDSA) cycle showed that overall follow up rate was 24% in patient expected to follow up in our outpatient clinic. The aim of this QI project was to identify and implement a targeted approach to improve outpatient follow up at our clinic. Methods: This study was a second round of a PDSA cycle with the goal of improving outpatient follow up. Analysis of prior data identified 54 patients referred for outpatient follow up in our endocrinology clinic after hospital discharge (non-targeted approach). Of these 54 only 13 patients had established follow up care (24%). We looked closer at the 39 patients who did not follow up to identify areas we could act on to improve follow up; 38% of these patients did not follow due to one of the following: did not know they needed to follow up, lack of knowledge of how to contact office, unable to reach office by phone. To overcome these obstacles, we developed a targeted approach for all patients seen in the hospital who were expected to follow up in the outpatient setting. This approach included the following: clinic business card with contact information given to patient, follow up instructions included in discharge instructions including how and when to contact office, message sent from physician to outpatient clinic staff requesting staff contact patient and schedule follow up appointment. This targeted approach was implemented for all patients requiring outpatient follow up seen by the UNLV Endocrinology consult service from August 1, 2023 to September 30, 2023. Results: During the two months of recruitment we identified 34 patients who needed outpatient follow up. All 34 of these patients had the targeted approach implemented. Of the 34 patients 12 have successfully followed up and one patient has a future appointment scheduled. This is a follow up rate of 35%, an increase of 11% compared with the prior QI data that did not use a targeted approach. If all future appointments are kept the follow up rate will be 38%. Five patients who had scheduled appointments did not show up to their appointment and are not counted in the successful follow group . Conclusions: Our targeted approach showed an improvement in outpatient follow up from 24% to 35% compared to a non-targeted approach. Five patients that scheduled appointments did not keep those appointments. Future steps would include evaluating reasons for no-show and identifying approaches to improve our no-show rate. . Presentation: 6/2/2024

Comparative Metabolomic Study of Prunus salicina and Prunus domestica subsp. syriaca and Their Immunological Activities

ABSTRACT In this study, a comparative metabolomic investigation of Prunus salicina and Prunus domestica subsp. syriaca along with their immunological studies were carried out. In preliminary studies fruits were examined for proximate compositions (moisture, ash, fiber, fat, and protein). We found that the total phenolic content of P. domestica peel was the highest (6.11 mg/g GAE) compared to P. salicina peel (4.93 mg/g GAE). Targeted metabolomics revealed chlorogenic acid as one of the major phenolic acid in plum. Using a non-targeted metabolomics approach, metabolite discriminations among the fruit sections are represented by a Venn diagram, heatmap, and PCA. Using the METLIN database, we identified 130 metabolites in fruit sections. The cytotoxic test showed no cell damage even at higher dosages for up to 48 hours. The present study offers fresh insights into the distribution of phytochemicals in the peel and pulp sections of the fruit and can be considered for health-beneficial products and nutraceuticals.

Non-Targeted Nuclear Magnetic Resonance Analysis for Food Authenticity: A Comparative Study on Tomato Samples.

Non-targeted NMR is widely accepted as a powerful and robust analytical tool for food control. Nevertheless, standardized procedures based on validated methods are still needed when a non-targeted approach is adopted. Interlaboratory comparisons carried out in recent years have demonstrated the statistical equivalence of spectra generated by different instruments when the sample was prepared by the same operator. The present study focused on assessing the reproducibility of NMR spectra of the same matrix when different operators performed individually both the sample preparation and the measurements using their spectrometer. For this purpose, two independent laboratories prepared 63 tomato samples according to a previously optimized procedure and recorded the corresponding 1D 1H NMR spectra. A classification model was built using the spectroscopic fingerprint data delivered by the two laboratories to assess the geographical origin of the tomato samples. The performance of the optimized statistical model was satisfactory, with a 97.62% correct sample classification rate. The results of this work support the suitability of NMR techniques in food control routines even when samples are prepared by different operators by using their equipment in independent laboratories.

Metabolomic characterization of COVID-19 survivors in Jilin province

BackgroundThe COVID-19 pandemic has escalated into a severe global public health crisis, with persistent sequelae observed in some patients post-discharge. However, metabolomic characterization of the reconvalescent remains unclear.MethodsIn this study, serum and urine samples from COVID-19 survivors (n = 16) and healthy subjects (n = 16) underwent testing via the non-targeted metabolomics approach using UPLC-MS/MS. Univariate and multivariate statistical analyses were conducted to delineate the separation between the two sample groups and identify differentially expressed metabolites. By integrating random forest and cluster analysis, potential biomarkers were screened, and the differential metabolites were subsequently subjected to KEGG pathway enrichment analysis.ResultsSignificant differences were observed in the serum and urine metabolic profiles between the two groups. In serum samples, 1187 metabolites were detected, with 874 identified as significant (457 up-regulated, 417 down-regulated); in urine samples, 960 metabolites were detected, with 39 deemed significant (12 up-regulated, 27 down-regulated). Eight potential biomarkers were identified, with KEGG analysis revealing significant enrichment in several metabolic pathways, including arginine biosynthesis.ConclusionsThis study offers an overview of the metabolic profiles in serum and urine of COVID-19 survivors, providing a reference for post-discharge monitoring and the prognosis of COVID-19 patients.

The iodinated contrast agent diatrizoic acid has an impact on the metabolome of the mollusc Dreissena polymorpha

The occurrence of iodinated contrast agents (ICAs) in the aquatic environment is relatively well documented, showing that these compounds can be found at several µg/L in natural waters, and up to hundreds of µg/L in waste water treatment plants inlets. Nevertheless, only few studies address their potential impacts and fate in aquatic organisms mainly because these compounds are considered non-toxic due to their intrinsic properties. However, as aquatic organisms are continuously exposed to these compounds, they could nonetheless induce some adverse effects on aquatic populations like filter feeder organisms. To verify this, we exposed model organisms, Dreissena polymorpha mollusks, to 100 µg/L of an ICA, diatrizoic acid (DTZ), to determine the potential biological effects caused by this compound using a non-targeted metabolomic approach based on liquid chromatography coupled to high resolution mass spectrometry. Metabolic profiles showed a slight effect of DTZ, with some metabolome variations linked to exposure. Indeed, to avoid any misinterpretation of DTZ effects, we also studied the natural evolution of the metabolome over time in unexposed mussels, showing that control mussels exhibited metabolomic changes over the exposure period. During DTZ exposure, we showed that the carnitine shuttle pathway of fatty acids and pyrimidine metabolisms were impacted, leading to dysregulation of mussels’ energy metabolism. Thus, this study demonstrates for the first time that compounds considered non-toxic like ICAs can have an impact on aquatic organisms such as bivalves by slightly modulating their metabolome.

Mediterranean mussels (Mytilus galloprovincialis) exposure to fluoxetine: Bioaccumulation and biotransformation products

The significant rise in antidepressant consumption in recent years was accentuated by COVID-19 pandemic. Among these antidepressant, fluoxetine, a selective serotonin re-uptake inhibitor (SSRI), is the most prescribed worldwide. The present study investigated its bioaccumulation and metabolization in the mussel Mytilus galloprovincialis, generally recognized as a reliable bioindicator for assessing environmental quality and the accumulation of various contaminants. Mussels were exposed to a nominal concentration of fluoxetine (3.1 μg/L) for 28 days. Mussels were sacrificed at day 2, 7, 14 and 28 of exposure. The order of accumulation level was gills > digestive glands > soft tissues, and a regular increase in fluoxetine and norfluoxetine was observed across the various sampling days for both digestive glands and soft tissues. The calculated bioconcentration factor (BCF) ranged from 253 at D2 to 1734 at D28 for fluoxetine, and pseudo-BCF from 7 at D2 to 64 at D28 for norfluoxetine. Non-targeted approaches highlighted ten metabolites, which are reported for the first time in Mytilus, in addition to norfluoxetine. Notably, this study highlighted two phase I metabolites and one phase II metabolite previously unreported. These findings contribute to the understanding of fluoxetine accumulation and metabolism in Mytilus and enhance the knowledge of pharmaceuticals detoxification processes in non-target organisms.