Molecular networking based LC/MS reveals novel biotransformation products of green coffee by ex vivo cultures of the human gut microbiome
ConclusionOur finding reveals new biotransformation products of cinnamate esters by the gut microbiome mediated via oxidative reactions such as dehydrogenation and hydroxylation, along with methylation, decarboxylation, and deglycosylation. These findings reveal potential interactions between the gut microbiome and green coffee constituents, and paves the way towards studying the effects of these interactions on both microbiome and the human host.Graphic abstract (Source: Metabolomics)
Source: Metabolomics - August 3, 2020 Category: Biology Source Type: research

Can we trust biomarkers identified using different non-targeted metabolomics platforms? Multi-platform, inter-laboratory comparative metabolomics profiling of lettuce cultivars via UPLC-QTOF-MS
This study compared the ability of two platforms (Agilent UPLC-ESI-QTOF-MS and Waters UPLC-IMS-QTOF-MS) to identify biomarkers in butterhead and romaine lettuce cultivars.MethodsTwo case studies by different metabolomics platforms: (1) Waters and Agilent datasets processed by the same data pre-processing software (Progenesis QI), and (2) Datasets processed by different data pre-processing software.ResultsA higher number of candidate biomarkers shared between sample groups in case 2 (101) than in case 1 (26) was found. Thirteen metabolites were common to both cases. Romaine lettuce was characterised by phenolic compounds in...
Source: Metabolomics - July 31, 2020 Category: Biology Source Type: research

Correction to: Use of information dependent acquisition mass spectra and sequential window acquisition of all theoretical fragment-ion mass spectra for fruit juices metabolomics and authentication
Following publication of the original article, the authors would like to correct the authors and author affiliations. (Source: Metabolomics)
Source: Metabolomics - July 30, 2020 Category: Biology Source Type: research

Combining lipidomics and machine learning to measure clinical lipids in dried blood spots
ConclusionDBSs represent an alternative to venous blood, however further work is required to improve the combined lipidomics and machine learning approach to develop it for use in health monitoring. (Source: Metabolomics)
Source: Metabolomics - July 24, 2020 Category: Biology Source Type: research

NMR metabolomic analysis of bacterial resistance pathways using multivalent quaternary ammonium functionalized macromolecules
ConclusionThe metabolic profile suggests thatE. coli change their peptidoglycan composition in order to garner protection from the highly positively charged and multivalent C16-DABCO and mannose functionalized dendrimer. (Source: Metabolomics)
Source: Metabolomics - July 23, 2020 Category: Biology Source Type: research

Use of information dependent acquisition mass spectra and sequential window acquisition of all theoretical fragment-ion mass spectra for fruit juices metabolomics and authentication
ConclusionSWATH-MS excels at the MS2 acquisition of juice components and potential markers. This study provides an overall performance comparison between IDA-MS and SWATH-MS, and guidance for the method selection on fruit juice metabolomics and juice authenticity determination. Two of the potential markers determined, umbelliferone and chlorogenic acid, could be used as apple juice indicators in orange juice. (Source: Metabolomics)
Source: Metabolomics - July 7, 2020 Category: Biology Source Type: research

Post-mortem changes in metabolomic profiles of human serum, aqueous humor and vitreous humor
ConclusionsThe obtained results demonstrate that the metabolomic analysis of AH and VH is more suitable for the PMI estimation than that of serum. The compounds with good positive time correlation can be considered as potential PMI biomarkers. (Source: Metabolomics)
Source: Metabolomics - July 1, 2020 Category: Biology Source Type: research

Untargeted metabolomics as a hypothesis-generation tool in plant protection product discovery: Highlighting the potential of trehalose and glycerol metabolism of fungal conidiospores as novel targets
ConclusionThe ineffectiveness to introduce active ingredients that exhibit new mode(s)-of-action as fungicides, dictates the urge for the discovery of PPPs, which could be exploited to combat major plant protection issues. Based on the crucial role of trehalose hydrolysis in conidiospore dormancy breakage, and the subsequent involvement of glycerol in their germination, it is plausible to suggest their biosynthesis pathways as potential novel targets for the next-generation antifungal PPPs. Our study confirmed the applicability of untargeted metabolomics as a hypothesis-generation tool in PPPs ’ research and discover...
Source: Metabolomics - June 29, 2020 Category: Biology Source Type: research

Novel mitochondrial and cytosolic purification pipeline for compartment-specific metabolomics in mammalian disease model tissues
ConclusionThis study provides a simple and flexible solution for mitochondrial and cytosolic metabolomics in animal model tissues, towards large-scale application of such methodologies in disease research. (Source: Metabolomics)
Source: Metabolomics - June 23, 2020 Category: Biology Source Type: research

Metabolic signatures provide novel insights to Picrorhiza kurroa adaptation along the altitude in Himalayan region
AbstractIntroductionAlong the altitude, environmental conditions vary significantly that might influence plant performance and distribution. Adaptation to these changing conditions is a complex biological process that involves reprogramming of genes, proteins and metabolites. The metabolic response of medicinal plants along the altitude has been less explored yet.ObjectivesIn the present study, we investigated the adaptation strategies ofPicrorhiza kurroa Royle ex Benth. along the altitude in organ specific manner using metabolomic approach.MethodsPicrorhiza kurroa plants at flowering stage were randomly sampled from three...
Source: Metabolomics - June 23, 2020 Category: Biology Source Type: research

GlycA, a novel marker for low grade inflammation, reflects gut microbiome diversity and is more accurate than high sensitive CRP in reflecting metabolomic profile
AbstractIntroductionGut microbiota is, along with adipose tissue, recognized as a source for many metabolic and inflammatory disturbances that may contribute to the individual ’s state of health.ObjectivesWe investigated in cross-sectional setting the feasibility of utilizing GlycA, a novel low grade inflammatory marker, and traditional low grade inflammatory marker, high sensitivity CRP (hsCRP), in reflecting serum metabolomics status and gut microbiome diversity.MethodsFasting serum samples of overweight/obese pregnant women (n  = 335, gestational weeks: mean 13.8) were analysed for hsCRP by immunoass...
Source: Metabolomics - June 20, 2020 Category: Biology Source Type: research

Preliminary evidence of effects of potassium chloride on a metabolomic path to diabetes and cardiovascular disease
ConclusionsKCl supplementation may improve circulating BCAA levels, which may reflect improvements in overall cardiometabolic risk profile.Clinical Trials RegistryClinicaltrials.gov identifier: NCT02236598;https://clinicaltrials.gov/ct2/show/NCT02236598. (Source: Metabolomics)
Source: Metabolomics - June 18, 2020 Category: Biology Source Type: research

Plasma metabolomic profile in prostatic intraepithelial neoplasia and prostate cancer and associations with the prostate-specific antigen and the Gleason score
AbstractIntroductionThe metabolic alterations reflecting the influence of prostate cancer cells can be captured through metabolomic profiling.ObjectiveTo characterize the plasma metabolomic profile in prostatic intraepithelial neoplasia (PIN) and prostate cancer (PCa).MethodsMetabolomics analyses were performed in plasma samples from individuals classified as non-cancerous control (n  = 36), with PIN (n = 16), or PCa (n = 27). Untargeted [26 moieties identified after pre-processing by gas chromatography/mass spectrometry (GC/MS)] and targeted [46 amino acids, carbohydrates, organic...
Source: Metabolomics - June 17, 2020 Category: Biology Source Type: research

Serum metabolomics identifies metabolite panels that differentiate lame dairy cows from healthy ones
ConclusionMultiple metabolite and pathway alterations were identified in the serum of pre-lame, lame, and post-lame cows that through light into the pathobiology of the disease and that can be used as potential biomarker sets that can predict the risk of lameness in dairy cows. (Source: Metabolomics)
Source: Metabolomics - June 13, 2020 Category: Biology Source Type: research

Metabolomic study of disease progression in scrapie prion infected mice; validation of a novel method for brain metabolite extraction
ConclusionWe report a novel metabolite extraction method for lipid-rich tissue. As all the major metabolites are identifiable and quantifiable by magnetic resonance spectroscopy, this study suggests that tracking of neurochemical profiles could be effective in monitoring the progression of neurodegenerative diseases and useful for assessing the efficacy of candidate therapeutics. (Source: Metabolomics)
Source: Metabolomics - June 12, 2020 Category: Biology Source Type: research

SWATH-MS for metabolomics and lipidomics: critical aspects of qualitative and quantitative analysis
ConclusionsAlthough the hardware and acquisition modes are well defined for SWATH-MS, a major challenge for routine use remains the lack of appropriate software tools capable of handling large datasets and large numbers of analytes. (Source: Metabolomics)
Source: Metabolomics - June 5, 2020 Category: Biology Source Type: research

Metabolic characterisation of disturbances in the APOC3 /triglyceride-rich lipoprotein pathway through sample-based recall by genotype
ConclusionOverall, our results suggest that therapies targeting apoC-III may potentially achieve a broad shift in lipid profile that favours better metabolic health. (Source: Metabolomics)
Source: Metabolomics - June 3, 2020 Category: Biology Source Type: research

New findings on urinary prostate cancer metabolome through combined GC –MS and 1 H NMR analytical platforms
ConclusionThese findings confirmed the complementary information provided by GC –MS and1H NMR, enabling a more comprehensive picture of the altered metabolites, underlying pathways and deepening the understanding of PCa development and progression. (Source: Metabolomics)
Source: Metabolomics - June 3, 2020 Category: Biology Source Type: research

The key points in the pre-analytical procedures of blood and urine samples in metabolomics studies
AbstractBackgroundMetabolomics provides measurement of numerous metabolites in human samples, which can be a useful tool in clinical research. Blood and urine are regarded as preferred subjects of study because of their minimally invasive collection and simple preprocessing methods. Adhering to standard operating procedures is an essential factor in ensuring excellent sample quality and reliable results.Aim of reviewIn this review, we summarize the studies about the impacts of various preprocessing factors on metabolomics studies involving clinical blood and urine samples in order to provide guidance for sample collection ...
Source: Metabolomics - May 25, 2020 Category: Biology Source Type: research

Correction to: A comparison of high ‑throughput plasma NMR protocols for comparative untargeted metabolomics
Following publication of the original article, the authors would like to correct a sentence in the paragraph “1H-NMR spectra were recorded at 298  K…” under the heading “NMR experiments”. (Source: Metabolomics)
Source: Metabolomics - May 20, 2020 Category: Biology Source Type: research

A review of strategies for untargeted urinary metabolomic analysis using gas chromatography –mass spectrometry
AbstractBackgroundHuman urine gives evidence of the metabolism in the body and contains different metabolites at various concentrations. A number of analytical techniques including mass spectrometry (MS) and nuclear magnetic resonance (NMR) have been used to obtain metabolites levels in urine samples. However, gas chromatography –mass spectrometry (GC–MS) is one of the most widely used techniques for urinary metabolomics studies due to its higher sensitivity, resolution, reproducibility, reliability, relatively low cost and ease of operation compared to liquid chromatography–mass spectrometry and NMR.Aim ...
Source: Metabolomics - May 18, 2020 Category: Biology Source Type: research

Tissue metabolic profiling shows that saccharopine accumulates during renal ischemic-reperfusion injury, while kynurenine and itaconate accumulate in renal allograft rejection
AbstractTo examine metabolic differences between renal allograft acute cellular rejection (ACR) and ischemic-reperfusion injury (IRI), we transplanted MHC-mismatched kidneys and induced 28  min warm-IRI, and collected the ACR and IRI kidneys as well as their respective native and collateral control kidneys. We extracted metabolites from the kidney tissues and found the lysine catabolite saccharopine 12.5-fold enriched in IRI kidneys, as well as the immunometabolites itaconate and kyn urenine in ACR kidneys. Saccharopine accumulation is known to be toxic to mitochondria and may contribute to IRI pathophysiology, while ...
Source: Metabolomics - May 4, 2020 Category: Biology Source Type: research

A comparison of high-throughput plasma NMR protocols for comparative untargeted metabolomics
AbstractIntroductionWhen analyzing the human plasma metabolome with Nuclear Magnetic Resonance (NMR) spectroscopy, the Carr –Purcell–Meiboom–Gill (CPMG) experiment is commonly employed for large studies. However, this process can lead to compromised statistical analyses due to residual macromolecule signals. In addition, the utilization of Trimethylsilylpropanoic acid (TSP) as an internal standard often leads to qu antification issues, and binning, as a spectral summarization step, can result in features not clearly assignable to metabolites.ObjectivesOur aim was to establish a new complete protocol for l...
Source: Metabolomics - May 1, 2020 Category: Biology Source Type: research

Differential annotation of converted metabolites (DAC-Met): Exploration of Maoto (Ma-huang-tang)-derived metabolites in plasma using high-resolution mass spectrometry
ConclusionThe results demonstrated that time-resolved comprehensive metabolite profiling in plasma using the DAC-Met strategy is highly useful for elucidating the complex nature of THM. (Source: Metabolomics)
Source: Metabolomics - April 25, 2020 Category: Biology Source Type: research

Differential correlation network analysis identified novel metabolomics signatures for non-responders to total joint replacement in primary osteoarthritis patients
ConclusionThe differential networks suggest that inflammation, muscle breakdown, wound healing, and metabolic syndrome may all play roles in TJR response, warranting further investigation. (Source: Metabolomics)
Source: Metabolomics - April 25, 2020 Category: Biology Source Type: research

Metabolomics and hormonomics to crack the code of filbert growth
ConclusionSeven novel hypotheses were generated to guide future studies to understand the regulatory control(s) of shoot organogenesis. (Source: Metabolomics)
Source: Metabolomics - April 25, 2020 Category: Biology Source Type: research

In memory of Michael J. O. Wakelam (1955 –2020): a pioneer in lipid signalling and lipidomics
(Source: Metabolomics)
Source: Metabolomics - April 25, 2020 Category: Biology Source Type: research

Targeted metabolomics highlights perturbed metabolism in the brain of autism spectrum disorder sufferers
AbstractIntroductionAutism spectrum disorder (ASD) is a group of neurodevelopmental disorders characterized by deficiencies in social interactions and communication, combined with restricted and repetitive behavioral issues.ObjectivesAs little is known about the etiopathophysiology of ASD and early diagnosis is relatively subjective, we aim to employ a targeted, fully quantitative metabolomics approach to biochemically profile post-mortem human brain with the overall goal of identifying metabolic pathways that may have been perturbed as a result of the disease while uncovering potential central diagnostic biomarkers.Method...
Source: Metabolomics - April 24, 2020 Category: Biology Source Type: research

Metabolic changes in early neonatal life: NMR analysis of the neonatal metabolic profile to monitor postnatal metabolic adaptations
ConclusionsNewborn ’s urine metabolic profiles confirmed the rapid changes in their metabolism after birth. Further, ongoing research will enable us to develop one reference model of urinary metabolomics in healthy newborns during the period of adaptation to the extra-uterine life. (Source: Metabolomics)
Source: Metabolomics - April 24, 2020 Category: Biology Source Type: research

GC/MS-based metabolic profiling for the evaluation of solid state fermentation to improve quality of Arabica coffee beans
ConclusionThe controlled-second fermentation was effective to increase the quality of coffee and alter metabolite composition of coffee that were associated with changes in taste profile of coffee. This report may serve as basis for producing coffee with better taste quality with higher polyphenols content through standardized fermentation production in industrial scale. (Source: Metabolomics)
Source: Metabolomics - April 23, 2020 Category: Biology Source Type: research

Environmental lipidomics: understanding the response of organisms and ecosystems to a changing world
AbstractBackgroundUnderstanding the interaction between organisms and the environment is important for predicting and mitigating the effects of global phenomena such as climate change, and the fate, transport, and health effects of anthropogenic pollutants. By understanding organism and ecosystem responses to environmental stressors at the molecular level, mechanisms of toxicity and adaptation can be determined. This information has important implications in human and environmental health, engineering biotechnologies, and understanding the interaction between anthropogenic induced changes and the biosphere. One class of mo...
Source: Metabolomics - April 19, 2020 Category: Biology Source Type: research

Lipidomics reveals associations between rice quality traits
ConclusionsThis study demonstrates the strength of untargeted lipidomics in putatively determining features that differentiate varieties from each other, and reveals the role of specific lipids on the physical and textural quality of rice. (Source: Metabolomics)
Source: Metabolomics - April 18, 2020 Category: Biology Source Type: research

The 2020 metabolomics publication awards
(Source: Metabolomics)
Source: Metabolomics - April 18, 2020 Category: Biology Source Type: research

Cultivar, site or harvest date: the gordian knot of wine terroir
ConclusionsThe combination of a metabolomics and multiblock data decomposition approach may be successfully used to profile and elucidate the contribution of abiotic factors to grape and wine composition and provide improved understanding of the terroir concept. (Source: Metabolomics)
Source: Metabolomics - April 17, 2020 Category: Biology Source Type: research

Dual mass spectrometry as a tool to improve annotation and quantification in targeted plasma lipidomics
ConclusionsThis methodology might have a great potential to achieve a better specificity in the quantification of lipids by targeted lipidomics in high-throughput studies. (Source: Metabolomics)
Source: Metabolomics - April 17, 2020 Category: Biology Source Type: research

Metabolic characterization of colorectal cancer cells harbouring different KRAS mutations in codon 12, 13, 61 and 146 using human SW48 isogenic cell lines
ConclusionsMetabolic differences among differentKRAS mutations might play a role in their different responses to anticancer treatments and hence could be exploited as novel metabolic vulnerabilities to develop more effective therapies against oncogenicKRAS. (Source: Metabolomics)
Source: Metabolomics - April 16, 2020 Category: Biology Source Type: research

Metabolomic changes of the multi (-AGC-) kinase inhibitor AT13148 in cells, mice and patients are associated with NOS regulation
ConclusionAT13148 affects metabolites associated with NOS in cells, mice and patients which is consistent with the clinical dose-limiting hypotension. (Source: Metabolomics)
Source: Metabolomics - April 13, 2020 Category: Biology Source Type: research

Disease progression-associated alterations in fecal metabolites in SAMP1/YitFc mice, a Crohn ’s disease model
ConclusionThe fecal metabolites showing characteristic fluctuations may help to understand the inflammatory mechanism associated with CD, and might be utilized as potential biomarkers in predicting CD pathology. (Source: Metabolomics)
Source: Metabolomics - April 10, 2020 Category: Biology Source Type: research

Metabolite profiling of whiteleg shrimp Litopenaeus vannamei from super-intensive culture in closed aquaculture systems: a recirculating aquaculture system and a hybrid zero water discharge –recirculating aquaculture system
ConclusionOur findings showed that shrimp cultured in different aquaculture systems exhibited distinct metabolite profiles, and the metabolites showing high VIP scores, including shikimic acid, β-alanine, uric acid, hypoxanthine, inosine, homocysteine, methionine, phenylalanine, tryptophan and lysine, may serve as candidate markers to indicate the differences in shrimp from different production systems. (Source: Metabolomics)
Source: Metabolomics - April 10, 2020 Category: Biology Source Type: research

Nuclear magnetic resonance analysis of female and male pre-hatching embryo metabolites at the embryo-maternal interface
Conclusions1H NMR is sensitive enough to perform quantitative analysis of sex-induced differences in the EMI. These results may help to understand the embryo-maternal dialogue on the basis of embryonic sex. (Source: Metabolomics)
Source: Metabolomics - April 8, 2020 Category: Biology Source Type: research

An LC-QToF MS based method for untargeted metabolomics of human fecal samples
ConclusionThe suggested sample preparation is simple, efficient and suitable for large-scale human fecal metabolomics. (Source: Metabolomics)
Source: Metabolomics - April 3, 2020 Category: Biology Source Type: research

Urine metabolomic analysis for monitoring internal load in professional football players
ConclusionsThere was a significant association between the external load and the urinary metabolic profile, with alteration of biochemical pathways associated with long-term adaptation to training. Future studies should focus on the validation of these findings and the development of metabolic models to identify professional football players at risk of developing muscular injuries. (Source: Metabolomics)
Source: Metabolomics - March 28, 2020 Category: Biology Source Type: research

Improving lipid mapping in Genome Scale Metabolic Networks using ontologies
ConclusionThis new method being generic, it can be applied to any metabolomics data and therefore improve our comprehension of metabolic modulations. (Source: Metabolomics)
Source: Metabolomics - March 25, 2020 Category: Biology Source Type: research

A population-based resource for intergenerational metabolomics analyses in pregnant women and their children: the Generation R Study
ConclusionOur results suggest that unique metabolic profiles are present among pregnant women, newborns and school aged children, with limited intergenerational correlations between metabolite profiles. These data will form a valuable resource to address the early metabolic origins of cardio-metabolic disease. (Source: Metabolomics)
Source: Metabolomics - March 23, 2020 Category: Biology Source Type: research

Combining rapid 2D NMR experiments with novel pre-processing workflows and MIC quality measures for metabolomics
ConclusionIn conclusion, it is demonstrated that conventional COSY spectra recorded with only one transient per increment and COSY spectra recorded with 50% of non-uniform sampling provide very similar MIC results as the initial COSY recorded with four transients, but in a much shorter time. Consequently, using techniques like the reduction of the number of transients or NUS can really open the door to a potential high-throughput use of 2D COSY spectra in metabolomics. (Source: Metabolomics)
Source: Metabolomics - March 18, 2020 Category: Biology Source Type: research

Integration analysis of metabolites and single nucleotide polymorphisms improves the prediction of drug response of celecoxib
ConclusionThis study provides a new route for personalized medicine, the integration of genetic and metabolic biomarkers can predict drug response with a higher accuracy. (Source: Metabolomics)
Source: Metabolomics - March 14, 2020 Category: Biology Source Type: research

New markers for sepsis caused by Pseudomonas aeruginosa during burn infection
ConclusionIn all, 26 metabolites were identified, including a unique combination of five metabolites (trans-4-hydroxyproline, 5-oxoproline, glycerol-3-galactoside, indole-3-acetate, and indole-3-propionate) that could serve as a set of biomarkers for early diagnosis of sepsis caused byP. aeruginosa in burn patients. (Source: Metabolomics)
Source: Metabolomics - March 13, 2020 Category: Biology Source Type: research

Oxidative stress contributes to cerebral metabolomic profile changes in animal model of blast-induced traumatic brain injury
ConclusionTogether these studies indicate that blast injury reduces both cerebral energy and neurotransmitter amino acid metabolism and that oxidative stress contributes to these processes. Thus, strategies aimed at reducing oxidative stress can have a therapeutic benefit in mitigating metabolic changes following BINT. (Source: Metabolomics)
Source: Metabolomics - March 12, 2020 Category: Biology Source Type: research

Longitudinal analysis of the salivary metabolome of breast-fed and formula-fed infants over the first year of life
ConclusionThis work shows that the salivary metabolome should be considered when studying the changes occurring during infancy. (Source: Metabolomics)
Source: Metabolomics - March 11, 2020 Category: Biology Source Type: research

Malignancy prediction among tissues from Oral SCC patients including neck invasions: a 1 H HRMAS NMR based metabolomic study
ConclusionThe efficiency of the models in malignancy prediction based on tumor induced metabolic perturbations supported by histopathological validation may revolutionize the OSCC assessment. Further, the results may enable machine learning to trace tumor induced altered metabolic pathways for better pattern recognition. Thus, it complements the newly developed REIMS-MS iKnife real time precession during surgery. (Source: Metabolomics)
Source: Metabolomics - March 11, 2020 Category: Biology Source Type: research