Associations between sheep meat intake frequency and blood plasma levels of metabolites and lipoproteins in healthy Uzbek adults.

INTRODUCTION: Uzbekistan is one of the countries with the highest number of diet-related chronic diseases, which is believed to be associated with high animal fat intake. Sheep meat is high in fats (~ 5% in muscle), including saturated and monounsaturated fatty acids, and it contains nearly twice the higher amounts of n-3 polyunsaturated fatty acids and conjugated linoleic acids compared to beef. Nevertheless, sheep meat is considered health promoting by the locals in Uzbekistan and it accounts for around 1/3 of red meat intake in the country. OBJECTIVES: The aim of this study was to apply a metabolomics approach to investigate if sheep meat intake frequency (SMIF) is associated with alterations in fasting blood plasma metabolites and lipoproteins in healthy Uzbek adults. METHODS: The study included 263 subjects, 149 females and 114 males. For each subject a food intake questionnaire, including SMIF, was recorded and fasting blood plasma samples were collected for metabolomics. Blood plasma metabolites and lipoprotein concentrations were determined using 1H NMR spectroscopy. RESULTS AND CONCLUSION: The results showed that SMIF was confounded by nationality, sex, body mass index (BMI), age, intake frequency of total meat and fish in ascending order (p < 0.01). Multivariate and univariate data analyses showed differences in the levels of plasma metabolites and lipoproteins with respect to SMIF. The effect of SMIF after statistical adjustment by nationality, sex, BMI, age, intake frequency of total meat and fish decreased but remained significant. Pyruvic acid, phenylalanine, ornithine, and acetic acid remained significantly lower in the high SMIF group, whereas choline, asparagine, and dimethylglycine showed an increasing trend. Levels of cholesterol, apolipoprotein A1, as well as low- and high-density lipoprotein subfractions all displayed a decreasing trend with increased SMIF although the difference were not significant after FDR correction.

Dietary Fish Meal Level and a Package of Choline, ß-Glucan, and Nucleotides Modulate Gut Function, Microbiota, and Health in Atlantic Salmon (Salmo salar, L.).

Steatosis and inflammation have been common gut symptoms in Atlantic salmon fed plant rich diets. Choline has recently been identified as essential for salmon in seawater, and ß-glucan and nucleotides are frequently used to prevent inflammation. The study is aimed at documenting whether increased fishmeal (FM) levels (8 levels from 0 to 40%) and supplementation (Suppl) with a mixture of choline (3.0 g/kg), ß-glucan (0.5 g/kg), and nucleotides (0.5 g/kg) might reduce the symptoms. Salmon (186 g) were fed for 62 days in 16 saltwater tanks before samples were taken from 12 fish per tank for observation of biochemical, molecular, metabolome, and microbiome indicators of function and health. Steatosis but no inflammation was observed. Lipid digestibility increased and steatosis decreased with increasing FM levels and supplementation, seemingly related to choline level. Blood metabolites confirmed this picture. Genes in intestinal tissue affected by FM levels are mainly involved in metabolic and structural functions. Only a few are immune genes. The supplement reduced these FM effects. In gut digesta, increasing FM levels increased microbial richness and diversity, and changed the composition, but only for unsupplemented diets. An average choline requirement of 3.5 g/kg was indicated for Atlantic salmon at the present life stage and under the present condition.

Effects of functional ingredients on gut inflammation in Atlantic salmon (Salmo salar L).

Functional feed ingredients are frequently used in feeds for Atlantic salmon, often claimed to improve immune functions in the intestine and reduce severity of gut inflammation. However, documentation of such effects is, in most cases, only indicative. In the present study effects of two packages of functional feed ingredients commonly used in salmon production, were evaluated employing two inflammation models. One model employed soybean meal (SBM) as inducer of a severe inflammation, the other a mixture of corn gluten and pea meal (CoPea) inducing mild inflammation. The first model was used to evaluate effects of two packages of functional ingredients: P1 containing butyrate and arginine, and P2 containing ß-glucan, butyrate, and nucleotides. In the second model only the P2 package was tested. A high marine diet was included in the study as a control (Contr). The six diets were fed to salmon (average weight of 177g) in saltwater tanks (57 fish per tank), in triplicate, for 69 days (754 ddg). Feed intake was recorded. The growth rate of the fish was high, highest for the Contr (TGC: 3.9), lowest for SBM fed fish (TGC: 3.4). Fish fed the SBM diet showed severe symptoms of inflammation in the distal intestine as indicated by histological, biochemical, molecular, and physiological biomarkers. The number of differently expressed genes (DEG) between the SBM and Contr fed fish was 849 and comprised genes indicating alteration in immune functions, cellular and oxidative stress, and nutrient digestion, and transport functions. Neither P1 nor P2 altered the histological and functional symptoms of inflammation in the SBM fed fish importantly. Inclusion of P1 altered expression of 81 genes, inclusion of P2 altered 121 genes. Fish fed the CoPea diet showed minor signs of inflammation. Supplementation with P2 did not change these signs. Regarding composition of the microbiota in digesta from the distal intestine, clear differences regarding beta-diversity and taxonomy between Contr, SBM, and CoPea fed fish were observed. In the mucosa the microbiota differences were less clear. The two packages of functional ingredients altered microbiota composition of fish fed the SBM and the CoPea diet towards that of fish fed the Contr diet.

1-2 Drinks Per Day Affect Lipoprotein Composition after 3 Weeks-Results from a Cross-Over Pilot Intervention Trial in Healthy Adults Using Nuclear Magnetic Resonance-Measured Lipoproteins and Apolipoproteins.

Alcohol consumption ranging from 1−2 drinks/day associates with a lower risk of coronary heart disease in some studies. The underlying mechanisms are unclear. The Metabolic Imprints of Alcoholic Beverages (MetAl) trial aimed to explore the short-term effects of moderate alcohol consumption on cardiovascular biomarkers. A 2 × 3-week cross-over single-blinded intervention trial investigating the effect of 1−2 drinks/day (~12−24 g) compared with abstention on 1H Nuclear Magnetic Resonance-measured main lipoproteins and subfractions was performed in 26 healthy adults. Volunteers were classified as occasional or habitual drinkers based on their habitual alcohol intakes (<2 or ≥2 drinks/week). Compared with abstention, 1−2 drinks/day increased HDL2a-C (p = 0.004), HDL3-C (p = 0.008), and HDL non-significantly (p = 0.19). Total apoA1 and apoA1 in HDL and its subfractions increased (p < 0.05). Novel findings were a decreased apoB/apoA1 ratio (p = 0.02), and increased HDL2a phospholipid content (p = 0.04). In women alone, the results were similar but attenuated, and LDL-P decreased. Thus, changes in apoA1- and HDL-related biomarkers occur within weeks in moderate drinkers. Compared with abstention, 1−2 drinks/day increased total apoA1 more strongly than HDL-C and increased the cholesterol, apoA1, and phospholipid content of several HDL subfractions. Whether this provides a cardiovascular benefit requires further study. Clinicaltrials.gov: NCT03384147.

Gut Microbiome and Its Cofactors Are Linked to Lipoprotein Distribution Profiles.

Increasing evidence indicates that the gut microbiome (GM) plays an important role in dyslipidemia. To date, however, no in-depth characterization of the associations between GM with lipoproteins distributions (LPD) among adult individuals with diverse BMI has been conducted. To determine such associations, we studied blood-plasma LPD, fecal short-chain fatty acids (SCFA) and GM of 262 Danes aged 19-89 years. Stratification of LPD segregated subjects into three clusters displaying recommended levels of lipoproteins and explained by age and body-mass-index. Higher levels of HDL2a and HDL2b were associated with a higher abundance of Ruminococcaceae and Christensenellaceae. Increasing levels of total cholesterol and LDL-1 and LDL-2 were positively associated with Lachnospiraceae and Coriobacteriaceae, and negatively with Bacteroidaceae and Bifidobacteriaceae. Metagenome-sequencing showed a higher abundance of biosynthesis of multiple B-vitamins and SCFA metabolism genes among healthier LPD profiles. Metagenomic-assembled genomes (MAGs) affiliated to Eggerthellaceae and Clostridiales were contributors of these genes and their relative abundance correlated positively with larger HDL subfractions. The study demonstrates that differences in composition and metabolic traits of the GM are associated with variations in LPD among the recruited subjects. These findings provide evidence for GM considerations in future research aiming to shed light on mechanisms of the GM-dyslipidemia axis.

Effects of Water Stress, Defoliation and Crop Thinning on Vitis vinifera L. cv. Solaris Must and Wine Part II: 1H NMR Metabolomics.

Proton nuclear magnetic resonance (1H NMR) metabolomics was employed to investigate the impact of water deficit, defoliation, and crop thinning on the chemical composition of must and wines from the cool-climate white grape variety Solaris. The obtained results show that viticultural practices (defoliation and crop thinning) affected the amino acid and sugar content of Solaris must and thereby the quality of the final wine­mainly in terms of compounds normally related to fruity aroma (i.e., isopentanol), non-sugar sweetness (i.e., proline and glycerol), and alcohol content. The content of tyrosol, a natural phenolic antioxidant with a high bioavailability, was increased in the final wine by a combination of defoliation and crop thinning. The results of the metabolomics analysis performed on the must and wine samples from the water stress experiment showed that short-term water deficit significantly affected the concentration of several flavor-related compounds, including glutamate, butyrate and propanol, of the organic acids lactate and fumarate, and of the phenolic compounds caffeic acid and p-coumaric acid. ANOVA simultaneous component analysis showed that the effect of water deficit accounted for 11% (p < 0.001) and 8% (p < 0.001) of the variability in the metabolite concentrations in must and wines, respectively, while viticultural practices accounted for 38% (p < 0.001) and 30% (p < 0.001) of the metabolite variability in must and wines, respectively.

Saccharomyces cerevisiae does not undergo a quorum sensing-dependent switch of budding pattern.

Saccharomyces cerevisiae can alter its morphology to a filamentous form associated with unipolar budding in response to environmental stressors. Induction of filamentous growth is suggested under nitrogen deficiency in response to alcoholic signalling molecules through quorum sensing. To investigate this further, we analysed the budding pattern of S. cerevisiae cells over time under low nitrogen conditions while concurrently measuring cell density and extracellular metabolite concentration. We found that the proportion of cells displaying unipolar budding increased between local cell densities of 4.8 × 106 and 5.3 × 107 cells/ml. This increase in unipolar budding was not reproduced with cells growing at the critical cell density and in conditioned media. Growth under high nitrogen conditions also resulted in increased unipolar budding between local cell densities of 5.2 × 106 and 8.2 × 107 cells/ml, but with differences in metabolite concentration compared to low nitrogen conditions. Neither cell density, metabolite concentration, nor nitrogen deficiency were therefore sufficient to increase unipolar budding. Therefore, by using the budding pattern as an early indicator of filamentous growth, our results suggest that quorum sensing may not control the switch of budding behaviour in S. cerevisiae. Only a high concentration of the putative signalling molecule, 2-phenylethanol, resulted in an increase in unipolar budding. However, this concentration was not physiologically relevant, suggesting toxicity rather than a known quorum sensing mechanism.

Effects of Water Stress, Defoliation and Crop Thinning on Vitis vinifera L. cv. Solaris: Part I: Plant Responses, Fruit Development and Fruit Quality.

Viticultural practices and irrigation have a major impact on fruit development and yield, and ultimately on must quality. The effects of water deficit (WD), defoliation (Def), and crop-thinning (CT) on Solaris plants and fruit development, as well as on the chemical composition of grape juice were investigated. WD was induced at three periods during fruit development (pre-veraison, veraison, and ripening) in pot-grown plants, while Def and CT were carried out on field-grown plants. Environmental and vegetative parameters were monitored during the experiments. The bulk chemical composition of the fruits was determined in juice by Fourier Transform-Infrared (FT-IR) spectroscopy throughout fruit ripening and at final harvest. The results showed that WD reduced soil water content and leaf water status. CT significantly reduced yield per vine, but increased cluster size. Mid to late WD reduced soluble solids by 1%. CT increased sugar content in juice, while Def decreased sugar accumulation. Total acids were higher in the juice from the field vines. Yet, CT lowered malic and tartaric acids. Def increased tartaric acid. Ammonia and alpha amino nitrogen were higher in the juice from pot-grown vines, while pH was lowered by Def and raised by CT. It is concluded that Solaris has a remarkable ability to tolerate and recover from WD. CT and Def significantly affected the bulk chemical composition of grapes in terms of total acidity and sugar accumulation, with CT grapes having the highest sugar content and the lowest total acidity and Def the opposite.

Reliable budding pattern classification of yeast cells with time-resolved measurement of metabolite production.

Filamentous growth in Saccharomyces cerevisiae is a stress response commonly induced under nutrient deprivation and by certain alcohols. It is a compound phenotype characterized by pseudohyphal growth, invasion and a shift to more polarized budding. Previous methods have not allowed the time-resolved determination of filamentous growth. Here we present a new method for budding pattern characterization that enables the measurement of filamentous growth and metabolite concentration during yeast cell growth at precise time intervals. By combining chemical cell immobilization and single-cell imaging using an oCelloScope™, this method provides more accurate budding pattern classification compared with previous methods. The applications of the method include, for example, investigation of quorum sensing-controlled yeast filamentous growth and metabolism under stress and identification of toxic metabolites.

Human Blood Lipoprotein Predictions from 1H NMR Spectra: Protocol, Model Performances, and Cage of Covariance.

Lipoprotein subfractions are biomarkers for the early diagnosis of cardiovascular diseases. The reference method, ultracentrifugation, for measuring lipoproteins is time-consuming, and there is a need to develop a rapid method for cohort screenings. This study presents partial least-squares regression models developed using 1H nuclear magnetic resonance (NMR) spectra and concentrations of lipoproteins as measured by ultracentrifugation on 316 healthy Danes. This study explores, for the first time, different regions of the 1H NMR spectrum representing signals of molecules in lipoprotein particles and different lipid species to develop parsimonious, reliable, and optimal prediction models. A total of 65 lipoprotein main and subfractions were predictable with high accuracy, Q2 of >0.6, using an optimal spectral region (1.4-0.6 ppm) containing methylene and methyl signals from lipids. The models were subsequently tested on an independent cohort of 290 healthy Swedes with predicted and reference values matching by up to 85-95%. In addition, an open software tool was developed to predict lipoproteins concentrations in human blood from standardized 1H NMR spectral recordings.

The plasma metabolome of Atlantic salmon as studied by 1H NMR spectroscopy using standard operating procedures: effect of aquaculture location and growth stage.

INTRODUCTION: Metabolomics applications to the aquaculture research are increasing steadily. The use of standardized proton nuclear magnetic resonance (1H NMR) spectroscopy can provide the aquaculture industry with an unbiased, reproducible, and high-throughput screening tool, which can help to diagnose nutritional and disease-related metabolic disorders in farmed fish. OBJECTIVE: Standard operating procedures developed for analysing (human) plasma by 1H NMR were applied to fingerprint the metabolome in plasma samples collected from Atlantic salmon. The aim was to explore the metabolome of salmon plasma in relation to growth stage and sampling site. METHODS: A total of 72 salmon were collected from three aquaculture sites in Norway (Lat. 65, 67, and 70 °N) and over two sampling events (December 2017 and November 2018). Plasma drawn from each salmon was measured by 1H NMR and metabolites were quantified using the SigMa software. The NMR data was analysed by principal component analysis (PCA) and ANOVA-simultaneous component analysis (ASCA). RESULTS: Important metabolic differences were evidenced, with adult salmon having a much higher content of very low-density lipoproteins and cholesterol in their plasma, while smolts displayed significantly higher levels of propylene glycol. Overall, 24% of the metabolite variation was due to the growth stage, whereas 12% of the metabolite variation was related to the aquaculture site and practice (p < 0.001). CONCLUSION: This study provides a baseline investigation of the plasma metabolome of the Atlantic salmon and demonstrates how 1H NMR metabolomics can be used in future investigations for comparing aquaculture practices and their influence on the fish metabolome.

Influence of Age, Sex, and Diet on the Human Fecal Metabolome Investigated by 1H NMR Spectroscopy.

The human fecal metabolome is increasingly studied to explore the impact of diet and lifestyle on health and the gut microbiome. However, systematic differences and confounding factors related to age, sex, and diet remain largely unknown. In this study, absolute concentrations of fecal metabolites from 205 healthy Danes (105 males and 100 females, 49 ± 31 years old) were quantified using 1H NMR spectroscopy and the newly developed SigMa software. The largest systemic variation was found to be highly related to age. Fecal concentrations of short-chain fatty acids (SCFA) were higher in the 18 years old group, while amino acids (AA) were higher in the elderly. Sex-related metabolic differences were weak but significant and mainly related to changes in SCFA. The concentrations of butyric, valeric, propionic, and isovaleric acids were found to be higher in males compared to females. Sex differences were associated with a stronger, possibly masking, effect from differential intake of macronutrients. Dietary fat intake decreased levels of SCFA and AA of both sexes, while carbohydrate intake showed weak correlations with valeric and isovaleric acids in females. This study highlights some possible demographic confounders linked to diet, disease, lifestyle, and microbiota that have to be taken into account when analyzing fecal metabolome data.

An NMR Metabolomics Approach to Investigate Factors Affecting the Yoghurt Fermentation Process and Quality.

A great number of factors can influence milk fermentation for yoghurt production such as fermentation conditions, starter cultures and milk characteristics. It is important for dairy companies to know the best combinations of these parameters for a controlled fermentation and for the desired qualities of yoghurt. This study investigates the use of a 1H-NMR metabolomics approach to monitor the changes in milk during fermentation from time 0 to 24 h, taking samples every hour in the first 8 h and then at the end-point at 24 h. Three different starter cultures (L. delbrueckii ssp. bulgaricus, S. thermophilus and their combination) were used and two different heat treatments (99 or 105 °C) were applied to milk. The results clearly show the breakdown of proteins and lactose as well as the concomitant increase in acetate, lactate and citrate during fermentation. Formate is found at different initial concentrations depending on the heat treatment of the milk and its different time trajectory depends on the starter cultures: Lactobacillus cannot produce formate, but needs it for growth, whilst Streptococcus is able to produce formate from pyruvate, therefore promoting the symbiotic relationship between the two strains. On the other hand, Lactobacillus can hydrolyze milk proteins into amino acids, enriching the quality of the final product. In this way, better insight into the protocooperation of lactic acid bacteria strains and information on the impact of a greater heat treatment in the initial matrix were obtained. The global chemical view on the fermentations provided using NMR is key information for yoghurt producers and companies producing starter cultures.

Human Faecal 1H NMR Metabolomics: Evaluation of Solvent and Sample Processing on Coverage and Reproducibility of Signature Metabolites.

The human faecal metabolome is complex, but rich in information and allows investigation of the host metabolism as a function of diet and health. The faecal metabolome is still much less explored than the plasma and urine metabolome, and in order to generate comparable data across laboratories and cohorts, standard operating procedures are required. This study evaluates 10 protocols, using different extraction solvents and sample processing methods for measuring the human faecal metabolome using proton nuclear magnetic resonance (1H NMR) spectroscopy. Three solvents: water, methanol, and dimethyl sulfoxide (DMSO) were investigated at varying concentrations for their ability to extract metabolites directly from faecal slurry or after freeze-drying. The protocols were evaluated on four different pools of human feces. The study also demonstrates a novel signature mapping (SigMa) method for rapid and unbiased processing of complex NMR spectra applied for the first time to human faecal metabolomics. The method is provided with a library containing the chemical shift ranges of 81 common faecal metabolites for future unambiguous and rapid faecal metabolite annotations. The result from the 10 faecal extraction protocols were investigated in terms of reproducibility, coverage, and ability to extract low concentration metabolites. The solvent type was shown to induce the highest variation in the data (45.7%) and the water based extractions allowed detection of the greatest number of metabolites and resulted in the highest reproducibility. Direct extraction of faecal slurry was proved to be more reproducible than freeze-drying. In addition, freeze-drying caused a relative loss of short chain fatty acids (SCFA). DMSO was used for the first time to extract faecal metabolites and enabled the detection of certain bile acids. Some derivatives of SCFA were only detected using methanol as solvent.

First-principles identification of C-methyl-scyllo-inositol (mytilitol) - A new species-specific metabolite indicator of geographic origin for marine bivalve molluscs (Mytilus and Ruditapes spp.).

This study presents a level-1 identification of the seven carbon (7-C) sugar C-methyl-scyllo-inositol (mytilitol) in mussels and clams (Mytilus and Ruditapes spp., respectively) purchased in Denmark and Italy. For each sample, the hydrophilic extract of the soft tissue was analyzed by proton nuclear magnetic resonance (1H NMR) spectroscopy using a 600 MHz NMR spectrometer. A first tentative identification of mytilitol was carried out by computing a statistical total correlation spectroscopy (STOCY) analysis of the 1H NMR spectra, followed by a level-1 identification based on first-principles methods including chemical synthesis, structure elucidation and standard-addition experiments. Mytilitol was quantified in the 1H NMR spectra and its average relative concentration turned out to be significantly lower in clams than in mussels (p-value < 0.001), with Danish mussels having the highest mytilitol concentration. Principal component analysis (PCA) of the NMR dataset brought further evidence to a species-specific and geographic-dependent content of mytilitol in mussels and clams.

Signature Mapping (SigMa): An efficient approach for processing complex human urine 1H NMR metabolomics data.

Proton Nuclear Magnetic Resonance (NMR) spectroscopic analysis of urine generates rich but complex spectra. Retrieving metabolite information from such spectra is challenging due to signal overlapping, chemical shift changes, and large concentration variations of complex urine metabolome. This study demonstrates a new method, Signature Mapping (SigMa), for the rapid and efficient conversion of raw urine NMR spectra into an informative metabolite table. The principle behind SigMa relies on a division of the urine NMR spectra into Signature Signals (SS), Signals of Unknown spin Systems (SUS) and bins of complex unresolved regions (BINS). The method allows simultaneous detection of urinary metabolites in large NMR metabolomics studies using a SigMa chemical shift library and a new automatic peak picking algorithm. For quantification of SS and SUS SigMa uses multivariate curve resolution, while the unresolved inter-SS spectral regions are binned (BINS). SigMa is tested on three human urine 1H-NMR datasets including spiking experiments, and has proven to be extraordinarily efficient, quantitatively reliable and robust.

Cool-Climate Red Wines-Chemical Composition and Comparison of Two Protocols for ¹H-NMR Analysis.

This study investigates the metabolome of 26 experimental cool-climate wines made from 22 grape varieties using two different protocols for wine analysis by proton nuclear magnetic resonance (¹H-NMR) spectroscopy. The wine samples were analyzed as-is (wet) and as dried samples. The NMR datasets were preprocessed by alignment and mean centering. No normalization or scaling was performed. The "wet" method preserved the inherent properties of the samples and provided a fast and effective overview of the molecular composition of the wines. The "dried" method yielded a slightly better sensitivity towards a broader range of the compounds present in wines. A total of 27 metabolites including amino acids, organic acids, sugars, and alkaloids were identified in the ¹H-NMR spectra of the wine samples. Principal component analysis was performed on both NMR datasets evidencing well-defined molecular fingerprints for 'Baco Noir', 'Bolero', 'Cabernet Cantor', 'Cabernet Cortis', 'Don Muscat', 'Eszter', 'Golubok', 'New York Muscat', 'Regent', 'Rondo', 'Triomphe d'Alsace', 'Précose Noir', and 'Vinoslivy' wines. Amongst the identified metabolites, lactic acid, succinic acid, acetic acid, gallic acid, glycerol, and methanol were found to drive sample groupings. The ¹H-NMR data was compared to the absolute concentration values obtained from a reference Fourier transform infrared method, evidencing a high correlation.

The Effect of Season on the Metabolic Profile of the European Clam Ruditapes decussatus as Studied by ¹H-NMR Spectroscopy.

In this study, the metabolome of Ruditapes decussatus, an economically and ecologically important marine bivalve species widely distributed in the Mediterranean region, was characterized by using proton Nuclear Magnetic Resonance (¹H-NMR) spectroscopy. Significant seasonal variations in the content of carbohydrates and free amino acids were observed. The relative amounts of alanine and glycine were found to exhibit the same seasonal pattern as the temperature and salinity at the harvesting site. Several putative sex-specific biomarkers were also discovered. Substantial differences were found for alanine and glycine, whose relative amounts were higher in males, while acetoacetate, choline and phosphocholine were more abundant in female clams. These findings reveal novel insights into the baseline metabolism of the European clam and represent a step forward towards a comprehensive metabolic characterization of the species. Besides providing a holistic view on the prominent nutritional components, the characterization of the metabolome of this bivalve represents an important prerequisite for elucidating the underlying metabolic pathways behind the environment-organism interactions.

Metabolic responses of clams, Ruditapes decussatus and Ruditapes philippinarum, to short-term exposure to lead and zinc.

This study investigated the effects of 48h heavy metal exposure upon the metabolic profiles of Ruditapes decussatus and Ruditapes philippinarum using (1)H NMR metabolomics. Both species were exposed to increasing concentrations of lead nitrate (10, 40, 60 and 100µg/L) and zinc chloride (20, 50, 100 and 150µg/L), under laboratory conditions. ICP-OES analysis was further performed on the clams' samples in order to verify the occurrence of heavy metal bioaccumulation. With respect to the controls, the metabolic profiles of treated R. decussatus exhibited higher levels of organic osmolytes and lower contents of free amino acids. An opposite behavior was shown by R. philippinarum. In terms of heavy metal, the exposure effects were more evident in the case of Pb rather than Zn. These findings show that NMR-based metabolomics has the required sensitivity and specificity for the identification of metabolites that can act as sensitive indicators of contaminant-induced stress.

Data on the changes of the mussels׳ metabolic profile under different cold storage conditions.

One of the main problems of seafood marketing is the ease with which fish and shellfish undergo deterioration after death. (1)H NMR spectroscopy and microbiological analysis were applied to get in depth insight into the effects of cold storage (4 °C and 0 °C) on the spoilage of the mussel Mytilus galloprovincialis. This data article provides information on the average distribution of the microbial loads in mussels׳ specimens and on the acquisition, processing, and multivariate analysis of the (1)H NMR spectra from the hydrosoluble phase of stored mussels. This data article is referred to the research article entitled "Metabolomics analysis of shucked mussels' freshness" (Aru et al., 2016) [1].