Using a lipidomics approach for nutritional phenotyping in response to a test meal containing gamma-linolenic acid
Conclusion Using polyunsaturated fatty acid metabolism as an example, this study demonstrates inter-individual differences in enzymatic capacities to inform exact nutritional and metabolic phenotyping that could be used for precision medicine. Graphical Abstract (Source: Metabolomics)
Source: Metabolomics - July 12, 2016 Category: Biology Source Type: research

Metabolomics and lipidomics reveal perturbation of sphingolipid metabolism by a novel anti-trypanosomal 3-(oxazolo[4,5- b ]pyridine-2-yl)anilide
Conclusion These findings clearly demonstrate perturbation of ceramide metabolism by OXPA and indicate that the sphingolipid pathway is a promising drug target in T. brucei. (Source: Metabolomics)
Source: Metabolomics - July 9, 2016 Category: Biology Source Type: research

Urinary antihypertensive drug metabolite screening using molecular networking coupled to high-resolution mass spectrometry fragmentation
Conclusions The approach offers unprecedented capability in the untargeted identification of drugs and their metabolites at the population level and has great potential to contribute to understanding stratified responses to drugs where differences in drug metabolism may determine treatment outcome. (Source: Metabolomics)
Source: Metabolomics - July 5, 2016 Category: Biology Source Type: research

Treatment of lean and diet-induced obesity (DIO) mice with a novel stable obestatin analogue alters plasma metabolite levels as detected by untargeted LC–MS metabolomics
Conclusion This investigation demonstrates that obestatin treatment affects phospholipid turnover and influences lipid homeostasis, whilst providing convincing evidence that obestatin may be acting to ameliorate diet-induced impairments in lipid metabolism, and it may influence steroid, bile acid, PAF and glutathione metabolism. (Source: Metabolomics)
Source: Metabolomics - July 5, 2016 Category: Biology Source Type: research

Pharmacometabolomics in drug safety and drug-exposome interactions
Abstract Background Pharmacometabolomics is a relatively new field that measures an individual’s metabolome in biofluids to detect prognostic and diagnostic biomarkers of drug response and to provide an effective means to predict variation in a subject’s response to drug treatment. Pharmacometabolomics has the potential to help clinicians determine the effectiveness and safety of a drug on an individual basis. Aim of Review To provide information from the current literature in pharmocometabolomics relevant to drug safety including fact...
Source: Metabolomics - July 2, 2016 Category: Biology Source Type: research

Erratum to: Temporal characterization of serum metabolite signatures in lung cancer patients undergoing treatment
(Source: Metabolomics)
Source: Metabolomics - July 2, 2016 Category: Biology Source Type: research

Pharmacometabolomics informs pharmacogenomics
Conclusion This “Brief Review” outlines the emerging discipline of pharmacometabolomics-informed pharmacogenomics in which metabolic profiles are associated with both clinical phenotypes and genetic variants to identify novel genetic variants associated with drug response phenotypes based on metabolic profiles. (Source: Metabolomics)
Source: Metabolomics - July 1, 2016 Category: Biology Source Type: research

Response of Degarelix treatment in human prostate cancer monitored by HR-MAS 1 H NMR spectroscopy
Conclusions The reduced concentrations of lactate and t-choline metabolites due to Degarelix could in principle be monitored by in vivo 1H MRS, which suggests that it would be possible to monitor the effects of physical or chemical castration in patients by that non-invasive method. (Source: Metabolomics)
Source: Metabolomics - June 30, 2016 Category: Biology Source Type: research

Preclinical models for interrogating drug action in human cancers using Stable Isotope Resolved Metabolomics (SIRM)
Conclusions Development of ex vivo human tissue and animal models with humanized organs including bone marrow and liver show considerable promise for analyzing drug responses that are more relevant to humans. Similarly using stable isotope tracer methods with these improved models in advanced stages of the drug development pipeline, in conjunction with tissue biopsy is expected significantly to reduce the high failure rate of experimental drugs in Phase II and III clinical trials. (Source: Metabolomics)
Source: Metabolomics - June 29, 2016 Category: Biology Source Type: research

NEWS: the 2016 Metabolomics publication awards
(Source: Metabolomics)
Source: Metabolomics - June 29, 2016 Category: Biology Source Type: research

Normalization techniques for PARAFAC modeling of urine metabolomic data
Conclusion For urine metabolomics studies, we advocate the use of compositional data analysis approaches. They are easy to use, well established and proof to give reliable results. (Source: Metabolomics)
Source: Metabolomics - June 23, 2016 Category: Biology Source Type: research

Serum metabolomics for early diagnosis of esophageal squamous cell carcinoma by UHPLC-QTOF/MS
Conclusion These findings suggest serum metabolomics, performed in a minimally noninvasive and convenient manner, may possess great potential for early diagnosis of ESCC patients. (Source: Metabolomics)
Source: Metabolomics - June 23, 2016 Category: Biology Source Type: research

Metabolomics meets functional assays: coupling LC –MS and microfluidic cell-based receptor-ligand analyses
Conclusion Our results demonstrate that the TRPV1 biosensor is suitable for detecting bioactive metabolites. Novel opportunities may lie in the development of a continuous functional assay, where the biosensor is directly coupled to the LC –MS. (Source: Metabolomics)
Source: Metabolomics - June 22, 2016 Category: Biology Source Type: research

Metabolomics meets functional assays: coupling LC–MS and microfluidic cell-based receptor-ligand analyses
Conclusion Our results demonstrate that the TRPV1 biosensor is suitable for detecting bioactive metabolites. Novel opportunities may lie in the development of a continuous functional assay, where the biosensor is directly coupled to the LC–MS. (Source: Metabolomics)
Source: Metabolomics - June 22, 2016 Category: Biology Source Type: research

LC –MS based global metabolite profiling: the necessity of high data quality
Abstract LC –MS based global metabolite profiling currently lacks detailed guidelines to demonstrate that the obtained data is of high enough analytical quality. Insufficient data quality may result in the failure to generate a hypothesis, or in the worst case, a false or skewed hypothesis. After assessing th e literature, it is apparent that an analytically focused summary and critical discussion related to this subject would be beneficial for both beginners and experts engaged in this field. A particular focus will be placed on data quality, which we here define as the degree to which a set of paramete rs fulfills...
Source: Metabolomics - June 21, 2016 Category: Biology Source Type: research

Regular expressions of MS/MS spectra for partial annotation of metabolite features
Conclusion The MS/MS spectral motifs represent a method for partial annotation or characterization of metabolite features. A regular expression of MS/MS data holds promise for further enrichment of metabolite annotations and for easy sharing of ambiguous annotation data among metabolomic studies. (Source: Metabolomics)
Source: Metabolomics - June 21, 2016 Category: Biology Source Type: research

Metabolic analysis of the response of Pseudomonas putida DOT-T1E strains to toluene using Fourier transform infrared spectroscopy and gas chromatography mass spectrometry
Conclusion The combination of metabolic fingerprinting and profiling with suitable multivariate analysis revealed some interesting leads for understanding the mechanism of Pseudomonas strains response to organic solvent exposure. (Source: Metabolomics)
Source: Metabolomics - June 21, 2016 Category: Biology Source Type: research

Untargeted polar metabolomics of transformed MDA-MB-231 breast cancer cells expressing varying levels of human arylamine N -acetyltransferase 1
Conclusion These data suggest a link between increased levels of NAT1 activity and decreased flux of acetyl-CoA through this portion of the fatty acid synthesis pathway. (Source: Metabolomics)
Source: Metabolomics - June 21, 2016 Category: Biology Source Type: research

LC–MS based global metabolite profiling: the necessity of high data quality
Abstract LC–MS based global metabolite profiling currently lacks detailed guidelines to demonstrate that the obtained data is of high enough analytical quality. Insufficient data quality may result in the failure to generate a hypothesis, or in the worst case, a false or skewed hypothesis. After assessing the literature, it is apparent that an analytically focused summary and critical discussion related to this subject would be beneficial for both beginners and experts engaged in this field. A particular focus will be placed on data quality, which we here define as the degree to which a set of parameters fu...
Source: Metabolomics - June 21, 2016 Category: Biology Source Type: research

A putative urinary biosignature for diagnosis and follow-up of tuberculous meningitis in children: outcome of a metabolomics study disclosing host–pathogen responses
Conclusions This study is the first to illustrate holistically the metabolic complexity of TBM and provided proof-of-concept that a biosignature of urinary metabolites can be defined for non-invasive diagnosis and prognosis of paediatric TBM patients. The biosignature should be developed and validated through future prospective studies to generate a medical algorithm for diagnosis in the initial stages of the disease and for monitoring of treatment strategies. (Source: Metabolomics)
Source: Metabolomics - June 10, 2016 Category: Biology Source Type: research

Recon 2.2: from reconstruction to model of human metabolism
Conclusion Through these updates we have achieved the most complete and best annotated consensus human metabolic reconstruction available, thereby increasing the ability of this resource to provide novel insights into normal and disease states in human. The model is freely available from the Biomodels database (http://identifiers.org/biomodels.db/MODEL1603150001). (Source: Metabolomics)
Source: Metabolomics - June 7, 2016 Category: Biology Source Type: research

Altered plasma acylcarnitine and amino acid profiles in type 2 diabetic kidney disease
Abstract Introduction Dysregulation of acylcarnitines (AcylCNs) and amino acids metabolism have implicated in abnormality of fatty acid oxidation in type 2 diabetes (T2D). However, it is not well known whether altered plasma AcylCN, and amino acid profiles are associated with albuminuria or diabetic nephropathy (DN) in T2D. Objective The aim of this study was to elucidate alterations in plasma levels of AcylCNs and amino acids with respect to the T2D patients with various stages of albuminuria. Methods W...
Source: Metabolomics - May 25, 2016 Category: Biology Source Type: research

Where imaging mass spectrometry stands: here are the numbers
Conclusion With the results of this survey (http://metaspace2020.eu/survey2015), for the first time we can draw a picture of the diverse imaging MS community, identify areas of concentrated application and estimate the volume of data generated worldwide. This provides an insight into where cross-disciplinary developments need to be focussed in order to support this field through the coming years where there is an expectation of continued growth. The survey quantifies, for the first time, the breadth of technologies and applications that is spanned by imaging MS. (Source: Metabolomics)
Source: Metabolomics - May 18, 2016 Category: Biology Source Type: research

LC–MS-based metabolome analysis on steroid metabolites from the starfish Patiria (= Asterina ) pectinifera in conditions of active feeding and stresses
Conclusion Our results indicate that various metabolic changes in polar steroid constituents of P. pectinifera are induced by feeding and stresses. We believe that these responses are connected with biological multifunctionality of these compounds. (Source: Metabolomics)
Source: Metabolomics - May 13, 2016 Category: Biology Source Type: research

Fruit metabolite networks in engineered and non-engineered tomato genotypes reveal fluidity in a hormone and agroecosystem specific manner
Conclusion This study portrays how metabolite relationships change, both in mean and in correlation, under different genotypic and environmental conditions. Although these networks are surprisingly dynamic, we also find examples of selectively conserved associations. (Source: Metabolomics)
Source: Metabolomics - May 11, 2016 Category: Biology Source Type: research

Metabolic profiling of maternal urine can aid clinical management of gestational diabetes mellitus
Conclusion A 12-resonance metabolic signature of GDN at the time of diagnosis was identified and the evaluation of the impact of insulin and/or diet therapies enabled responsive/resistant metabolic pathways and treatment side-effects to be identified. (Source: Metabolomics)
Source: Metabolomics - May 11, 2016 Category: Biology Source Type: research

A causal network analysis in an observational study identifies metabolomics pathways influencing plasma triglyceride levels
Conclusion These results demonstrate the utility of integrating multi-omics data in a granularity framework to identify novel candidate pathways to lower risk factor levels. (Source: Metabolomics)
Source: Metabolomics - May 11, 2016 Category: Biology Source Type: research

Serum metabolomic markers for traumatic brain injury: a mouse model
Conclusion Using serum metabolomic analysis we were able to identify novel putative serum biomarkers of TBI. They were accurate for detecting and determining the timing of TBI. In addition, pathway analysis provided important insights into the biochemical mechanisms of brain injury. Potential clinical implications for diagnosis, timing, and monitoring brain injury are discussed. (Source: Metabolomics)
Source: Metabolomics - May 2, 2016 Category: Biology Source Type: research

NMR analysis of the CSF and plasma metabolome of rigorously matched amyotrophic lateral sclerosis, Parkinson’s disease and control subjects
Conclusions The results for the ALS patients suggest an affected creatine/creatinine pathway and an altered branched chain amino acid (BCAA) metabolism, and suggest links to glucose and energy metabolism. Putative metabolic markers specific for ALS (e.g. creatinine and lactic acid) and PD (e.g. 3-hydroxyisovaleric acid and mannose) were identified, while several (e.g. creatine and BCAAs) were shared between ALS and PD, suggesting some overlap in metabolic alterations in these disorders. (Source: Metabolomics)
Source: Metabolomics - May 2, 2016 Category: Biology Source Type: research

1 H NMR based metabolomic approach to monitoring of the head and neck cancer treatment toxicity
Conclusion NMR-based metabolomics provides relevant biomarkers of RT/CHRT toxicity (ARS) in HNSCC patients. The results indicate at least three concomitant processes related to high ARS: inflammation, altered energy metabolism and disturbed membrane metabolism, and indicate an exciting potential of J-resolved NMR spectroscopy combined with multivariate projection techniques. (Source: Metabolomics)
Source: Metabolomics - May 2, 2016 Category: Biology Source Type: research

Identification of serum metabolic markers for diagnosis of women with dormant genital tuberculosis
Conclusions The set of identified metabolites may be considered as candidate markers for the diagnosis of dormant GTB and help clinicians in early therapeutic management. (Source: Metabolomics)
Source: Metabolomics - April 30, 2016 Category: Biology Source Type: research

Improved metabolite identification with MIDAS and MAGMa through MS/MS spectral dataset-driven parameter optimization
Conclusion We were able to achieve an incremental increase in the identification accuracy of MIDAS and MAGMa. A wrapper script (MAGMa+) capable of calling MAGMa with tailored parameters is made available for download. (Source: Metabolomics)
Source: Metabolomics - April 29, 2016 Category: Biology Source Type: research

LacaScore: a novel plasma sample quality control tool based on ascorbic acid and lactic acid levels
Conclusions We have established a novel blood sample quality control marker, the LacaScore, based on the ascorbic acid to lactic acid ratio in plasma, which can be used as an indicator of the blood pre-centrifugation conditions, and hence the suitability of the sample for metabolome analyses. This method can be applied in research institutes and biobanks, enabling assessment of the quality of their plasma sample collections. (Source: Metabolomics)
Source: Metabolomics - April 27, 2016 Category: Biology Source Type: research

Metabolic profile of Mycobacterium smegmatis reveals Mce4 proteins are relevant for cell wall lipid homeostasis
Conclusion These results, together with the finding that the cell surface of the Δmce4 mutant is significantly altered, support a role for Mce4 in maintaining the cell wall lipids architecture of M. smegmatis, which, when altered, induces a redox imbalance that results in the accumulation of the stress-related compounds. (Source: Metabolomics)
Source: Metabolomics - April 27, 2016 Category: Biology Source Type: research

Human amylin proteotoxicity impairs protein biosynthesis, and alters major cellular signaling pathways in the heart, brain and liver of humanized diabetic rat model in vivo
Conclusion DECREASED phenylalanine may serve as a unique marker of cardiac and brain dysfunction due to hyperamylinemia that can be differentiated from alterations in T2D in the plasma. While the deficiency in phenylalanine was seen across tissues including plasma and could be monitored, reduced tyrosine was seen only in the brain. The 50 % reduction in phenylalanine and tyrosine in HIP brains is significant given their role in supporting brain chemistry as a precursor for catecholamines (dopamine, norepinephrine, epinephrine), which may contribute to the increased morbidity and mortality in diabetics at a ...
Source: Metabolomics - April 23, 2016 Category: Biology Source Type: research

Noninvasive characterization of metabolites secreted in culture media by bovine embryos during in vitro production
Conclusion We propose that the analysis of culture media by MALDI–TOF–MS can be used for qualitative characterization of bovine embryos, allowing the identification of key molecules during in vitro culture. (Source: Metabolomics)
Source: Metabolomics - April 15, 2016 Category: Biology Source Type: research

Non-targeted UHPLC-MS metabolomic data processing methods: a comparative investigation of normalisation, missing value imputation, transformation and scaling
Conclusion The appropriate choice of normalisation, missing value imputation, transformation and scaling methods differs depending on the data analysis method and the choice of method is essential to maximise the biological derivations from UHPLC-MS datasets. (Source: Metabolomics)
Source: Metabolomics - April 15, 2016 Category: Biology Source Type: research

Metabolic fingerprints of human primary endothelial and fibroblast cells
Conclusion Taken together, we show for the first time that this simple energetics assay platform enables metabolic characterization of primary cells and that each of the three human cell types examined gives a unique and distinguishable profile. (Source: Metabolomics)
Source: Metabolomics - April 7, 2016 Category: Biology Source Type: research

Annotation of the human cerebrospinal fluid lipidome using high resolution mass spectrometry and a dedicated data processing workflow
Conclusion This work provides an extensive LC/HRMS database of the human CSF lipidome which constitutes a relevant foundation for future studies aimed at finding biomarkers of neurological disorders. (Source: Metabolomics)
Source: Metabolomics - April 7, 2016 Category: Biology Source Type: research

Metabolomics-guided analysis of isocoumarin production by Streptomyces species MBT76 and biotransformation of flavonoids and phenylpropanoids
Conclusion Our results show the applicability of NMR-based metabolic profiling to streamline microbial biotransformation and to determine the optimal harvesting time of actinomycetes for antibiotic production. (Source: Metabolomics)
Source: Metabolomics - March 30, 2016 Category: Biology Source Type: research

Normalization and integration of large-scale metabolomics data using support vector regression
Conclusion SVR normalization can effectively remove the unwanted intra- and inter-batch variations, and is much better than other common normalization methods. (Source: Metabolomics)
Source: Metabolomics - March 26, 2016 Category: Biology Source Type: research

Predictive biomarkers and metabolic hallmark of postoperative hypoxaemia
Conclusion Our results indicate unique phenotypes triggering progression into pulmonary dysfunction resulting in postoperative hypoxaemia. The metabolic hallmarks identified offer important targets for future treatments. (Source: Metabolomics)
Source: Metabolomics - March 18, 2016 Category: Biology Source Type: research

Improved batch correction in untargeted MS-based metabolomics
Conclusion The use of quality control samples for batch correction leads to good results when enough QCs are available. If an experiment is properly set up, batch correction using the study samples usually leads to a similar high-quality correction, but has the advantage that more metabolites are corrected. The strategy for handling non-detects is important: choosing small values like zero can lead to suboptimal batch corrections. (Source: Metabolomics)
Source: Metabolomics - March 18, 2016 Category: Biology Source Type: research

Plasma metabolomic response to postmenopausal weight loss induced by different diets
Conclusions Using metabolomics, we detected changes in the plasma metabolite profiles associated with weight loss in postmenopausal women by different diets. The metabolic profiles following 6 months of PD were linked to beneficial effects on insulin sensitivity compared to NNR. Graphical Abstract (Source: Metabolomics)
Source: Metabolomics - March 16, 2016 Category: Biology Source Type: research

Metabolic profiling of Daphnia magna exposed to environmental stressors by GC–MS and chemometric tools
Conclusions The proposed untargeted GC–MS metabolomics strategy and multivariate data analysis tools were useful to investigate D. magna metabolome under environmental stressed conditions. (Source: Metabolomics)
Source: Metabolomics - March 16, 2016 Category: Biology Source Type: research

Evaluation of metabolomics profiles of grain from maize hybrids derived from near-isogenic GM positive and negative segregant inbreds demonstrates that observed differences cannot be attributed unequivocally to the GM trait
Conclusion The effect of GM on metabolomics variation was determined to be negligible and supports that there is no scientific rationale for prioritizing GM as a source of variation. (Source: Metabolomics)
Source: Metabolomics - March 15, 2016 Category: Biology Source Type: research

Serum fatty acid and lipoprotein subclass concentrations and their associations in prepubertal healthy Norwegian children
Conclusion Good predictive models were obtained for TGs, VLDL and chylomicrons with C14–C18 FAs as major contributors. Weak predictive associations were observed for HDL and Apolipoprotein A1 (ApoA1) with C20–C24 FAs as contributors. (Source: Metabolomics)
Source: Metabolomics - March 15, 2016 Category: Biology Source Type: research

Maternal-fetal hepatic and placental metabolome profiles are associated with reduced fetal growth in a rat model of maternal obesity
Conclusion Excess of linoleic and α-linoleic acid (essential fatty acids) may be detrimental during placentation and associated with a reduction in fetal weight. Additionally, maternal, placental and fetal response to increased fat consumption seems likely to involve palmitoleic acid utilization as an adaptive response during maternal obesity. (Source: Metabolomics)
Source: Metabolomics - March 15, 2016 Category: Biology Source Type: research

Daily variation and effect of dietary folate on urinary pteridines
Conclusions Urinary pteridine levels were found to be responsive to both daily variation and folate supplementation. These findings provide new insights into pteridine biosynthesis and regulation as well as useful information for the design of future clinical translational research. (Source: Metabolomics)
Source: Metabolomics - March 15, 2016 Category: Biology Source Type: research

Digestive-resistant carbohydrates affect lipid metabolism in rats
Conclusion These results indicated an impact on both n-3 and n-6 fatty acid metabolism as a result of inulin dietary intake. Increased intestinal concentrations of SCFA were detected in rats fed DRC, but only inulin caused appreciable changes to serum lipid profiles. (Source: Metabolomics)
Source: Metabolomics - March 15, 2016 Category: Biology Source Type: research