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Simple Summary: In this study, we examined how age impacts the outcomes of breast cancer by comparing three age groups: patients 45 years old or younger, patients between 46 and 69 years old, and patients 70 years old or older. Despite similar cancer staging and tumor characteristics among the age groups, the study found that older patients were prone to suboptimal treatment. Older patients also had a lower overall survival rate, but this was not related to cancer itself. Instead, we found that undertreatment was a factor that negatively impacted survival for older women with breast cancer. This study suggests that tumor characteristics and treatment compliance are more important predictors of survival than chronological age. Age as a breast cancer (BC) prognostic factor remains debatable. Several studies have investigated clinicopathological features at different ages, but few make an age group direct comparison. The European Society of Breast Cancer Specialists quality indicators (EUSOMA-QIs) allow a standardized quality assurance of BC diagnosis, treatment, and follow-up. Our objective was to compare clinicopathological features, compliance to EUSOMA-QIs and BC outcomes in three age groups (≤45 years, 46–69 years, and ≥70 years). Data from 1580 patients with staged 0–IV BC from 2015 to 2019 were analyzed. The minimum standard and desirable target on 19 mandatory and 7 recommended QIs were studied. The 5-year relapse rate, overall survival (OS), and BC-specific survival (BCSS) were also evaluated. No meaningful differences in TNM staging and molecular subtyping classification between age groups were found. On the contrary, disparities in QIs compliance were observed: 73.1% in ≤45 years and 46–69 years women vs. 54% in older patients. No differences in loco-regional or distant progression were observed between age groups. Nevertheless, lower OS was found in older patients due to concurrent non-oncological causes. After survival curves adjustment, we underscored evidence of undertreatment impacting BCSS in ≥70 years women. Despite a unique exception—more invasive G3 tumors in younger patients—no age-specific differences in BC biology impacting outcome were found. Although increased noncompliance in older women, no outcome correlation was observed with QIs noncompliance in any age group. Clinicopathological features and differences in multimodal treatment (not the chronological age) are predictors of lower BCSS. [ABSTRACT FROM AUTHOR]

Coronary artery disease (CAD) and the frequently coexisting aortic valve stenosis (AVS) are heart diseases accounting for most cardiac surgeries. These share many risk factors, such as age, diabetes, hypertension, or obesity, and similar pathogenesis, including endothelial disruption, lipid and immune cell infiltration, inflammation, fibrosis, and calcification. Unsuspected CAD and AVS are sometimes detected opportunistically through echocardiography, coronary angiography, and magnetic resonance. Routine biomarkers for early detection of either of these atherosclerotic-rooted conditions would be important to anticipate the diagnosis. With a noninvasive collection, urine is appealing for biomarker assessment. We conducted a shotgun proteomics exploratory analysis of urine from 12 CAD and/or AVS patients and 11 controls to identify putative candidates to differentiate these diseases from healthy subjects. Among the top 20 most dysregulated proteins, TIMP1, MMP2 and vWF stood out, being at least 2.5× increased in patients with CAD/AVS and holding a central position in a network of protein-protein interactions. Moreover, their assessment in an independent cohort (19 CAD/AVS and 10 controls) evidenced strong correlations between urinary TIMP1 and vWF levels and a common cardiovascular risk factor - HDL (r = 0.59, p < 0.05, and r = 0.64, p < 0.01, respectively). [ABSTRACT FROM AUTHOR]

Simple Summary: Prostate cancer (PCa) is one of the most common cancers. Due to the limited and invasive approaches for PCa diagnosis, it is crucial to identify more accurate and non-invasive biomarkers for its detection. The aim of our study was to non-invasively uncover new protein targets for detecting PCa using a proteomics and proteogenomics approach. This work identified several dysregulated mutant protein isoforms in urine from PCa patients, some of them predicted to have a protective or an adverse role in these patients. These results are promising given urine's non-invasive nature and offers an auspicious opportunity for research and development of PCa biomarkers. To identify new protein targets for PCa detection, first, a shotgun discovery experiment was performed to characterize the urinary proteome of PCa patients. This revealed 18 differentially abundant urinary proteins in PCa patients. Second, selected targets were clinically tested by immunoblot, and the soluble E-cadherin fragment was detected for the first time in the urine of PCa patients. Third, the proteogenome landscape of these PCa patients was characterized, revealing 1665 mutant protein isoforms. Statistical analysis revealed 6 differentially abundant mutant protein isoforms in PCa patients. Analysis of the likely effects of mutations on protein function and PPIs involving the dysregulated mutant protein isoforms suggests a protective role of mutations HSPG2*Q1062H and VASN*R161Q and an adverse role of AMBP*A286G and CD55*S162L in PCa patients. This work originally characterized the urinary proteome, focusing on the proteogenome profile of PCa patients, which is usually overlooked in the analysis of PCa and body fluids. Combined analysis of mass spectrometry data using two different software packages was performed for the first time in the context of PCa, which increased the robustness of the data analysis. The application of proteogenomics to urine proteomic analysis can be very enriching in mutation-related diseases such as cancer. [ABSTRACT FROM AUTHOR]

Quinones are electrophilic species which can react with various nucleophiles, like wine antioxidants, such as sulfur dioxide or ascorbic acid, thiols, amino acids, and numerous polyphenols. These reactions are very important in wine aging because they mediate oxygen reactions during both production and bottle aging phases. In this work, the major challenge was to determine the interaction between ortho -quinones and wine nucleophiles (amino acids, thiols, and the antioxidants SO 2 and ascorbic acid), by cyclic voltammetry. Wine-model solutions with gallic acid, caffeic acid, or (+)-catechin and nucleophilic compounds were used. To understand the effect of nucleophilic addition in wine, a white wine with the same added nucleophiles was also analysed. Cyclic voltammograms were taken with glassy carbon electrode or screen-printed carbon electrodes, respectively, for wine-model and white wines solutions, in the absence and in the presence of nucleophiles. A nucleophilic order profile related to the cathodic current intensity decrease was observed. [ABSTRACT FROM AUTHOR]

Although phenolics are recognized to be related with health benefits by limiting lipid oxidation, in wine, they are the primary substrates for oxidation resulting in the quinone by-products with the participation of transition metal ions. Nevertheless, high quality Port wines require a period of aging in either bottle or barrels. During this time, a modification of sensory properties of wines such as the decrease of astringency or the stabilization of color is recognized to phenolic compounds, mainly attributed to anthocyanins and derived pigments. The present work aims to illustrate the oxidation of red Port wine based on its phenolic composition by the effect of both thermal and oxygen exposures. A kinetic approach toanthocyanins degradation was also achieved. For this purpose a forced red Port wine aging protocol was performed at four different storage temperatures, respectively, 20, 30, 35 and 40 °C, and two adjusted oxygen saturation levels, no oxygen addition (treatment I), and oxygen addition (treatment II). Three hydroxycinnamic esters, three hydroxycinnamic acids, three hydroxybenzoic acids, two flavan-3-ols, and six anthocyanins were quantitated weekly during 63 days, along with oxygen consumption. The most relevant phenolic oxidation markers were anthocyanins and catechin-type flavonoids, which had the highest decreases during the thermal and oxidative red Port wine process. Both temperature and oxygen treatments affected the rate of phenolic degradation. In addition, temperature seems to influence mostly the phenolics kinetic degradation. [ABSTRACT FROM AUTHOR]

NMR metabolomics of lung tissues revealed distinct metabolic signatures for adenocarcinomas and squamous cell carcinomas (the two types being discriminated with a 94% classification rate), thus showing potential for aiding tumours subtyping, a critical diagnostic requirement in lung cancer management.Lung tumour subtyping, particularly the distinction between adenocarcinoma (AdC) and squamous cell carcinoma (SqCC), is a critical diagnostic requirement. In this work, the metabolic signatures of lung carcinomas were investigated through 1H NMR metabolomics, with a view to provide additional criteria for improved diagnosis and treatment planning. High Resolution Magic Angle Spinning Nuclear Magnetic Resonance (NMR) spectroscopy was used to analyse matched tumour and adjacent control tissues from 56 patients undergoing surgical excision of primary lung carcinomas. Multivariate modeling allowed tumour and control tissues to be discriminated with high accuracy (97% classification rate), mainly due to significant differences in the levels of 13 metabolites. Notably, the magnitude of those differences were clearly distinct for AdC and SqCC: major alterations in AdC were related to phospholipid metabolism (increased phosphocholine, glycerophosphocholine and phosphoethanolamine, together with decreased acetate) and protein catabolism (increased peptide moieties), whereas SqCC had stronger glycolytic and glutaminolytic profiles (negatively correlated variations in glucose and lactate and positively correlated increases in glutamate and alanine). Other tumour metabolic features were increased creatine, glutathione, taurine and uridine nucleotides, the first two being especially prominent in SqCC and the latter in AdC. Furthermore, multivariate analysis of AdC and SqCC profiles allowed their discrimination with a 94% classification rate, thus showing great potential for aiding lung tumours subtyping. Overall, this study has provided new, clear evidence of distinct metabolic signatures for lung AdC and SqCC, which can potentially impact on diagnosis and provide important leads for future research on novel therapeutic targets or imaging tracers. [ABSTRACT FROM AUTHOR]

The varietal volatile profiles of pulp and skin fractions from the main red and white Vitis vinifera L. grape varieties used in the production of Madeira wine (Portugal) were established by headspace solid phase microextraction (SPME) combined with gas chromatography–quadrupole mass spectrometry (GC–qMS) tandem with chemometric tools. A total of 60 varietal volatile compounds — 27 in pulp and 42 in skin of V. vinifera L. grapes studied, were identified, including 27 monoterpenic, 26 sesquiterpenic and 7 C13 norisoprenoid compounds. Principal Component Analysis (PCA) and Hierarchical Clusters Analysis (HCA) results demonstrated that, independently of grape fractions, a distribution by grape variety (white and red) as well as by Terroir effect, was attained using the varietal volatiles from skin grape fraction. Bual, Malvasia Cândida and Malvasia Branca (white varieties) exhibited different varietal volatile profiles, independently of grape fractions, skin or pulp. This difference could be explained by the highest sesquiterpenic level found in Bual grape variety, and monoterpenic level found in Malvasia Cândida and Malvasia Branca grape varieties. The obtained data suggests that climatic factors, such as altitude, temperature and humidity influenced the varietal profile from the target varieties, as the varietal profile of grapes cultivated at Estreito de Câmara de Lobos (32°39′50.59″N; 16°58′48.28″W) and Jardim da Serra (32°41′42.36″N; 16°59′37.32″W) showed qualitative and quantitative differences (expressed as GC peak area) when compared to varietal profile of grapes cultivated at Estreito da Calheta (32°44′0.09″N; 17°11′14.80″W), independently of the grape fractions (pulp or skin). Moreover, the cultivation of recommended grapes to produce Madeira wines — Malvasia Branca, Terrantez and Bastardo, should be promoted as their varietal volatile profile is quite similar to that found in noble varieties (Malvasia Cândida and Sercial, respectively). [ABSTRACT FROM AUTHOR]

Abstract: Sample preparation is a critical step for all kind of biological fluids analysis with serious implications in data retrieved. In this sense, efforts have been made to standardize biofluids’ management procedures for diagnosis and research purposes. However, no agreement exists regarding saliva preparation. Aiming the delineation of an ideal preparation procedure for salivary peptidome analysis, the commonly used extraction methods such as selective precipitation with organic solvents, acid and addition of chaotropic agents in combination with filtration, were evaluated in the present study. Data concerning protein/peptide content, Tricine-gel electrophoresis and MALDI-TOF/TOF identification suggest that centrifugation, a generally used sample cleanup step, should be critically reconsidered based on the hydrophobic peptides that can be loss by aggregation with high molecular weight (MW) components. Although no individual method per se resulted in the identification of all MS identified peptides, the extraction method with bicarbonate/acetonitrile (ACN) followed by filtration resulted in the higher number of identified peptides. [Copyright &y& Elsevier]

Abstract: The volatiles (VOCs) and semi-volatile organic compounds (SVOCs) responsible for aroma are mainly present in skin of grape varieties. Thus, the present investigation is directed towards the optimisation of a solvent free methodology based on headspace-solid-phase microextraction (HS-SPME) combined with gas chromatography–quadrupole mass spectrometry (GC–qMS) in order to establish the global volatile composition in pulp and skin of Bual and Bastardo Vitis vinifera L. varieties. A deep study on the extraction-influencing parameters was performed, and the best results, expressed as GC peak area, number of identified compounds and reproducibility, were obtained using 4g of sample homogenised in 5mL of ultra-pure Milli-Q water in a 20mL glass vial with addition of 2g of sodium chloride (NaCl). A divinylbenzene/carboxen/polydimethylsiloxane fibre was selected for extraction at 60°C for 45min under continuous stirring at 800rpm. More than 100 VOCs and SVOCs, including 27 monoterpenoids, 27 sesquiterpenoids, 21 carbonyl compounds, 17 alcohols (from which 2 aromatics), 10 C13 norisoprenoids and 5 acids were identified. The results showed that, for both grape varieties, the levels and number of volatiles in skin were considerably higher than those observed in pulp. According to the data obtained by principal component analysis (PCA), the establishment of the global volatile signature of grape and the relationship between different part of grapes—pulp and skin, may be an useful tool to winemaker decision to define the vinification procedures that improves the organoleptic characteristics of the corresponding wines and consequently contributed to an economic valorization and consumer acceptance. [ABSTRACT FROM AUTHOR]

Abstract: Beer stability is a major concern for the brewing industry, as beer characteristics may be subject to significant changes during storage. This paper describes a novel non-targeted methodology for monitoring the chemical changes occurring in a lager beer exposed to accelerated aging (induced by thermal treatment: 18 days at 45°C), using gas chromatography–mass spectrometry in tandem with multivariate analysis (GC–MS/MVA). Optimization of the chromatographic run was performed, achieving a threefold reduction of the chromatographic time. Although losing optimum resolution, rapid GC runs showed similar chromatographic profiles and semi-quantitative ability to characterize volatile compounds. To evaluate the variations on the global volatile signature (chromatographic profile and m/z pattern of fragmentation in each scan) of beer during thermal deterioration, a non-supervised multivariate analysis method, Principal Component Analysis (PCA), was applied to the GC–MS data. This methodology allowed not only the rapid identification of the degree of deterioration affecting beer, but also the identification of specific compounds of relevance to the thermal deterioration process of beer, both well established markers such as 5-hydroxymethylfufural (5-HMF), furfural and diethyl succinate, as well as other compounds, to our knowledge, newly correlated to beer aging. [ABSTRACT FROM AUTHOR]

The impacts of salt stress and inoculation in in vitro grapevine (Vitis vinifera L.) growth, nutrient accumulation, osmoregulation, photosynthesis and membrane integrity were evaluated. One month exposure to 100mM NaCl as well as to inoculation with Phaeomoniella chlamydospora reduced relative growth rate (RGR) and induced senescence in grapevine plants, shown by: (1) decrease of Ψ π without osmoregulation, (2) decrease of chlorophyll content and fluorescence, (3) loss of membrane integrity and (4) nutritional disorders. To assess putative changes in structural and/or non-structural carbohydrates induced by these two stress conditions, alcohol insoluble residues from the roots, stems and leaves were also characterised by FT-IR and GC with respect to the sugar composition. The referred organs were distinguished based on: (1) higher proportion of uronic acid residues in leaves which diagnose the presence of pectic polysaccharides (wavenumbers 1100, 1150 and 1018cm−1 in FT-IR spectra), (2) higher proportion of xylose and glucose on stems and FT-IR spectra diagnostic of xylose-rich polysaccharides (1041cm−1) and cellulose (1060cm−1), (3) higher proportion of glucose residues, xylose and arabinose on roots and a FT-IR spectra characteristic of xylose-rich polysaccharides (1041cm−1). The main alterations induced by salt stress and inoculation were more visible in leaves, where the content of uronic acid decreased showing that changes in cell wall composition occurred, mostly at the pectic fraction. Besides, an accumulation of insoluble glucose was found, and FT-IR spectra showed that this glucose-based material was starch (maximum absorption at 998cm−1), accumulated as a non-specific response to salt stress and P. chlamydospora inoculation. [Copyright &y& Elsevier]

Abstract: Fourier transform infrared (FTIR) and 13C solid state nuclear magnetic resonance (NMR) spectroscopy were used to study dextrin structural changes occurring upon hydrogel formation by vinyl acrylate (VA) grafting and subsequent free radical polymerization. The degrees of VA substitution (DS) and polymerization (DP) were quantified up to 40%VA by FTIR intensity measurements and partial least squares (PLS)/FTIR, the latter being a faster and less error-prone method. Above 40%VA, both parameters are underestimated by FTIR. A spin counting NMR experiment showed high carbon observabilities for hydrogels and improved PLS/NMR models were achieved for DS and DP determination. Alternative NMR integration methods are hindered by the broad VA peaks and need for area correction, due to their CP dynamics. NMR changes in C1 profile showed that a single helical conformation predominates at lower %VA, being replaced by disordered conformations as %VA increases. Furthermore, a correlation FTIR/NMR study indicated that ring conformations are significantly affected in hydrogels, compared to unpolymerized dextrin. [Copyright &y& Elsevier]

Abstract: An approach for doing PLS on very wide datasets is proposed in this work. The method is based on the decomposition, by means of a SVD, of non-superimposed segments of the original data matrix. It is shown that this approach uses less computer resources compared to SIMPLS and PCT–PLS1. Furthermore, it is also shown that the results obtained by this approach are the same as those obtained by other regression methods (PLS and SIMPLS). The method implementation is simple and can be done in a distributed environment. [Copyright &y& Elsevier]

Abstract: The combination of the near infrared (NIR) and Fourier-transform infrared (FTIR) absorbance spectra (1100–2500nm and 4000–600cm−1) of 100 cocoa powder samples was used to build calibration models for the determination of the content of fat, nitrogen, and moisture. The samples that comprised the dataset had an average composition of 13.51% of fat, 3.77% nitrogen, and 3.98% moisture. The fat content ranged from 2.42 to 22.00%, the nitrogen from 0.88 to 4.48%, and moisture from 1.60 to 7.80%. For NIR, the relative root mean square error of cross-validation (RMSECV) was 7.0% (R 2 =0.96) for fat, 1.7% (R 2 =0.98) for nitrogen, and 5.2% (R 2 =0.94) for moisture. For FTIR, the relative RMSECV was 10.4% (R 2 =0.94) for fat and 3.9% (R 2 =0.95) for nitrogen. However, for moisture, it was not possible to build a calibration model with suitable predictability. The combination of the NIR and FTIR domains (data fusion) by outer product analysis PLS1 allowed to predict these parameters and to characterise frequencies in one domain based on the information of the other domain. This work allows to conclude that the second derivative of NIR is the recommended procedure to quantify fat, nitrogen, and moisture content in cocoa powders by infrared spectroscopy. [Copyright &y& Elsevier]

Olive fruits harvested at cherry and black stages of ripening were processed according the table olive black oxidising processing and sampled after the three main steps: storage in brine, lye treatment and thermal treatment (final product). The results show that the storage in brine contributed positively to the stabilisation of cell wall polysaccharides of olive pulp as the amounts of main polysaccharides practically were maintained in both stages of ripening. The lye treatment introduced degradation of cell walls due to the generalised loss of pectic and hemicellulosic polysaccharides and cellulose, caused by the breakage of ester and hydrogen bonds. On the other hand, the lye treatment introduced shifts in the solubilisation of polysaccharides rendering them more difficult to extract by alkali solutions and enabling their retention in the cellulosic residue, which should contribute positively to cell wall firmness. The thermal treatment introduced degradation of cellulose and increased the solubilisation of polysaccharides with a higher extent in the black olives. This work showed that the differences on the cell wall polysaccharides between stages of ripening are magnified after processing and allowed to conclude that the stage of ripening of olive fruits is determinant for obtaining a final product with adequate texture properties for table olive consumption. [Copyright &y& Elsevier]

Abstract: Olive fruits of Negrinha do Douro variety were sampled after the three main steps of black oxidising processing: storage in brine, lye treatment and thermal treatment (final product). The analysis of cell wall polysaccharides showed that brine storage increased the amount of pectic polysaccharides, glucuronoxylans and cellulose in olive fruit. Those increases suggest the biosynthesis of new polysaccharides during the long storage in brine. The lye treatment had two effects: it caused degradation and loss of polysaccharides and, on the other hand, it increased their retention in the cell walls. The breakage of ester and hydrogen bonds should have been responsible for their degradation. The retention could be due to the ionisation of hydroxyl groups of cell wall polysaccharides, preventing the diffusion of negatively charged pectic polysaccharides. The thermal treatment caused mainly the loss of hemicellulosic polysaccharides and cellulose. The increased solubilisation of pectic polysaccharides observed in the final product should have been the result of dissolution of pectic polysaccharides involved in the cellular adhesion, which should result in a decreased firmness of the flesh. The application of FT-IR/multivariate analysis to the cell wall material allowed the distinction of olives before and after the lye treatment, attributed mainly to the changes in pectic polysaccharides. [Copyright &y& Elsevier]

Abstract: Using the Fourier-transform infrared (FT-IR) spectra in the 1200–800cm−1 region and chemometrics, food additive polysaccharides such as pectin, starch, galactan and carrageenan can be distinguished. However, this vibrational spectroscopy technique is sensitive to the changes in conformation and to the constraints imposed by the hydrogen bonding with water, which could result in the destruction of all spectra qualities. In order to see if the water absorbed by carbohydrates can prevent the information necessary for their distinction in the 1200–800cm−1 region, six monosaccharides, three disaccharides, four carrageenans, four pectic polysaccharides, three galactans, two glucans and one commercial mixture of carrageenan–pectin were submitted to a 96% relative humidity environment and were also dissolved in saturated water solutions, and their spectra were compared with those obtained from the dry samples. The application of a principal component analysis (PCA) to the FT-IR spectra showed that the distinction of sugars and polysaccharides by FT-IR in the 1200–800cm−1 region can be achieved with no apparent loss of information in samples that can contain water. When the samples are in aqueous solution, the water influence is included in PC1 and the FT-IR spectral information of carbohydrates, previously given in PC1 and PC2 in dried samples, can be achieved in PC2 and PC3. [Copyright &y& Elsevier]

Abstract: FT-IR spectroscopy has being a widespread technique in the agro-industry for the quick assess of food components, including the wine. Using the region of wavenumbers 1200–800cm−1 of the FT-IR spectra wine polysaccharides, Partial Least Squares Regression (PLS1) independent calibration models were built for mannose quantification in complex matrices from white and in red wine extracts. With PLS1 it was not possible to build a calibration model that included both white and red wine extracts. However, a predictive ability of the model for quantification of mannose from mannoproteins based on this FT-IR spectral region was achieved by the application of orthogonal signal correction (OSC)-PLS1. [Copyright &y& Elsevier]

Abstract: A new approach to perform Principal Component Analysis (PCA) on very wide matrices is proposed in this work. The procedure is based on an extension of the Principal Component Transform (PCT) concept—the PCT being applied to non-superimposed segments of the data matrix. It is shown that this method uses less memory than the classical global PCA since the decomposition is done on much smaller matrices, which has an important impact on the memory requirements. It is also shown that the Segmented PCT-PCA (SegPCT-PCA) yields the same results as the decomposition performed by a global PCA. This approach will allow the study of very wide data sets (e.g. 2D-NMR), which were difficult to do using the global PCA approach. The implementation of SegPCT-PCA is straightforward. An advantage of the method is that it is not necessary to read the complete matrix into the main memory, which could be an advantage for parallel calculations and for cross-validation purposes. [Copyright &y& Elsevier]

This work proposes a new approach for building PLS regression models, Principal Components Transform-PLS (PCT-PLS), which is based on a full eigen decomposition (NIPALS) of the X matrix before proceeding to the PLS regression. This method dramatically accelerates the cross-validation of the calibration models and is at the same time parsimonious in computer memory requirements. This is most noticeable for the huge data sets that are common nowadays. This new approach preserves all the PLS modeling properties, such as robustness and regression vector interpretability, thus facilitating the application of this new procedure to building calibration models.The proposed technique will allow the application of PLS modeling to much larger data sets than was previously feasible. [Copyright &y& Elsevier]

This work purposes the characterisation of food additive polysaccharides such as starch, glucomannan and carrageenan by the use of the information of the principal components of the FT-IR spectra in the 1200–800 cm−1 wavenumber region. The application of a PCA to this spectral region showed that several features could be obtained: (a) Separation between Glc and Gal, both monomeric and polymeric, and identification of their characteristic wavenumbers. (b) Identification of the specific absorbance wavenumbers for sucrose, Fru, Ara, and Man. (c) Distinction of pectic polysaccharides from the remaining carbohydrate samples. (d) Separation within κ-, ι-, and λ-carrageenans. These results show that the FT-IR spectroscopy in the 1200–800 cm−1 wavenumber region can be a very reliable technique for food authentication of polysaccharide-based additives and be used for a quick screening of polysaccharides used as additives in foodstuffs. [Copyright &y& Elsevier]

Native biofluid peptides offer important information about diseases, holding promise as biomarkers. Particularly, the non-invasive nature of urine sampling, and its high peptide concentration, make urine peptidomics a useful strategy to study the pathogenesis of renal conditions. Moreover, the high number of detectable peptides as well as their specificity set the ground for the expansion of urine peptidomics to the identification of surrogate biomarkers for extra-renal diseases. Peptidomics further allows the prediction of proteases (degradomics), frequently dysregulated in disease, providing a complimentary source of information on disease pathogenesis and biomarkers. Then, what does urine peptidomics tell us so far? In this paper, we appraise the value of urine peptidomics in biomarker research through a comprehensive analysis of all datasets available to date. We have mined > 50 papers, addressing > 30 different conditions, comprising > 4700 unique peptides. Bioinformatic tools were used to reanalyze peptide profiles aiming at identifying disease fingerprints, to uncover hidden disease-specific peptides physicochemical properties and to predict the most active proteases associated with their generation. The molecular patterns found in this study may be further validated in the future as disease biomarker not only for kidney diseases but also for extra-renal conditions, as a step forward towards the implementation of a paradigm of predictive, preventive and personalized (3P) medicine. [ABSTRACT FROM AUTHOR]

Purpose: The purpose of this study was to study the relationship between the presence of a deep lateral femoral notch sign (DLFNS) in anterior cruciate ligament (ACL)‐injured patients and a higher posterior lateral tibial slope (LPTS), a reduced meniscal bone angle (MBA), a higher LPTS/MBA ratio and a higher incidence of concomitant injuries in primary ACL tears. Methods: A retrospective case‐control study was performed in patients submitted to primary ACL reconstruction with an available preoperative magnetic resonance imaging (MRI) scan. Patients with ACL tears and a femoral impactation with a depth ≥2 mm were assorted to the DLFNS group and patients with ACL tear and without a DLFNS to the control group. LPTS and MBA were measured in MRI. The presence of concomitant injuries (meniscal, posterior cruciate ligament, medial collateral ligament, lateral collateral ligament and bone injuries) was assessed in MRI. Quantitative data are presented in the median ± interquartile range (IQR). Results: There were 206 patients included in the study, with 46 patients assorted to the DLFNS group and 160 patients to the control group. In the DLFNS group, the median LPTS was 6.7° (IQR: 4.0–8.2) versus 4.0° in the control group (IQR: 2.2–6.5) (p = 0.003). The LPTS/MBA ratio was significantly higher in the DLFNS group, with a median of 0.32 (IQR: 0.19–0.44), in comparison to the control group, with a median of 0.19 (IQR: 0.11–0.31) (p < 0.001). The multivariable logistic regression analysis showed that the LPTS is an independent risk factor to having a DLFNS (odds ratio [OR] = 1.161; 95% confidence interval [CI]: 1.042–1.293, p = 0.007). There was a higher incidence of concomitant lateral meniscal injuries in the DLFNS group (67% vs. 48%, p = 0.017). Conclusions: In patients with ACL tears, the presence of a DLFNS is associated with a steeper lateral posterior tibial slope, as well as a higher incidence of concomitant lateral meniscal injuries. Level of Evidence: Level III. [ABSTRACT FROM AUTHOR]

The association of postpartum cardiac reverse remodeling (RR) with urinary proteome, particularly in pregnant women with cardiovascular (CV) risk factors who show long-term increased risk of cardiovascular disease and mortality is unknown. We aim to profile the urinary proteome in pregnant women with/without CV risk factors to identify proteins associated with postpartum RR. Our study included a prospective cohort of 32 healthy and 27 obese and/or hypertensive and/or diabetic pregnant women who underwent transthoracic echocardiography, pulse-wave-velocity, and urine collection at the 3rd trimester and 6 months postpartum. Shotgun HPLC–MS/MS profiled proteins. Generalized linear mixed-effects models were used to identify associations between urinary proteins and left ventricle mass (LVM), a surrogate of RR. An increase in arterial stiffness was documented from 3rd trimester to 6 months after delivery, being significantly elevated in women with CV risk factors. In addition, the presence of at least one CV risk factor was associated with worse LVM RR. We identified 6 and 11 proteins associated with high and low LVM regression, respectively. These proteins were functionally linked with insulin-like growth factor (IGF) transport and uptake regulation by IGF binding-proteins, platelet activation, signaling and aggregation and the immune system's activity. The concentration of IGF-1 in urine samples was associated with low LVM regression after delivery. Urinary proteome showed a predicting potential for identifying pregnant women with incomplete postpartum RR. [ABSTRACT FROM AUTHOR]

A notable shift in understanding the human microbiome's influence on cardiovascular disease (CVD) is underway, although the causal association remains elusive. A systematic review and meta-analysis were conducted to synthesise current knowledge on microbial taxonomy and metabolite variations between healthy controls (HCs) and those with CVD. An extensive search encompassing three databases identified 67 relevant studies (2012–2023) covering CVD pathologies from 4707 reports. Metagenomic and metabolomic data, both qualitative and quantitative, were obtained. Analysis revealed substantial variability in microbial alpha and beta diversities. Moreover, specific changes in bacterial populations were shown, including increased Streptococcus and Proteobacteria and decreased Faecalibacterium in patients with CVD compared with HC. Additionally, elevated trimethylamine N-oxide levels were reported in CVD cases. Biochemical parameter analysis indicated increased fasting glucose and triglycerides and decreased total cholesterol and low- and high-density lipoprotein cholesterol levels in diseased individuals. This study revealed a significant relationship between certain bacterial species and CVD. Additionally, it has become clear that there are substantial inconsistencies in the methodologies employed and the reporting standards adhered to in various studies. Undoubtedly, standardising research methodologies and developing extensive guidelines for microbiome studies are crucial for advancing the field. [ABSTRACT FROM AUTHOR]

The associations of plasma metabolites with adverse cardiovascular (CV) outcomes are still underexplored and may be useful in CV risk stratification. We performed a systematic review and meta-analysis to establish correlations between blood metabolites and adverse CV outcomes in patients with heart failure (HF). Four cohorts were included, involving 83 metabolites and 37 metabolite ratios, measured in 1158 HF patients. Hazard ratios (HR) of 42 metabolites and 3 metabolite ratios, present in at least two studies, were combined through meta-analysis. Higher levels of histidine (HR 0.74, 95% CI [0.64; 0.86]) and tryptophan (HR 0.82 [0.71; 0.96]) seemed protective, whereas higher levels of symmetric dimethylarginine (SDMA) (HR 1.58 [1.30; 1.93]), N-methyl-1-histidine (HR 1.56 [1.27; 1.90]), SDMA/arginine (HR 1.38 [1.14; 1.68]), putrescine (HR 1.31 [1.06; 1.61]), methionine sulfoxide (HR 1.26 [1.03; 1.52]), and 5-hydroxylysine (HR 1.25 [1.05; 1.48]) were associated with a higher risk of CV events. Our findings corroborate important associations between metabolic imbalances and a higher risk of CV events in HF patients. However, the lack of standardization and data reporting hampered the comparison of a higher number of studies. In a future clinical scenario, metabolomics will greatly benefit from harmonizing sample handling, data analysis, reporting, and sharing. [ABSTRACT FROM AUTHOR]

Pressure overload-induced hypertrophy compromises cardiac stretch-induced compliance (SIC) after acute volume overload (AVO). We hypothesized that SIC could be enhanced by physiological hypertrophy induced by pregnancy's chronic volume overload. This study evaluated SIC-cardiac adaptation in pregnant women with or without cardiovascular risk (CVR) factors. Thirty-seven women (1st trimester, 1stT) and a separate group of 31 (3rd trimester, 3rdT) women [healthy or with CVR factors (obesity and/or hypertension and/or with gestational diabetes)] underwent echocardiography determination of left ventricular end-diastolic volume (LVEDV) and E/e' before (T0), immediately after (T1), and 15 min after (T2; SIC) AVO induced by passive leg elevation. Blood samples for NT-proBNP quantification were collected before and after the AVO. Acute leg elevation significantly increased inferior vena cava diameter and stroke volume from T0 to T1 in both 1stT and 3rdT, confirming AVO. LVEDV and E/e' also increased immediately after AVO (T1) in both 1stT and 3rdT. SIC adaptation (T2, 15 min after AVO) significantly decreased E/e' in both trimesters, with additional expansion of LVEDV only in the 1stT. NT-pro-BNP increased slightly after AVO but only in the 1stT. CVR factors, but not parity or age, significantly impacted SIC cardiac adaptation. A distinct functional response to SIC was observed between 1stT and 3rdT, which was influenced by CVR factors. The LV of 3rdT pregnant women was hypertrophied, showing a structural limitation to dilate with AVO, whereas the lower LV filling pressure values suggest increased diastolic compliance. NEW & NOTEWORTHY The sudden increase of volume overload triggers an acute myocardial stretch characterized by an immediate rise in contractility by the Frank-Starling mechanism, followed by a progressive increase known as the slow force response. The present study is the first to characterize echocardiographically the stretch-induced compliance (SIC) mechanism in the context of physiological hypertrophy induced by pregnancy. A distinct functional adaptation to SIC was observed between first and third trimesters, which was influenced by cardiovascular risk factors. [ABSTRACT FROM AUTHOR]

We conducted a meta-analysis of randomized controlled trials (RCTs) and propensity score (PS) studies comparing survival and major adverse cardiac and cerebrovascular events (MACCEs) of patients who underwent coronary artery bypass grafting (CABG) with multiple (MAG) versus single arterial grafting (SAG). MEDLINE, Web of Science and Cochrane Library were used to find relevant literature (1960–2018). Survival at a follow-up ≥1 year, MACCEs and early outcomes were evaluated. Time-to-event outcomes were collected through hazard ratio (HR) along with their variance, and the other endpoints using frequencies from matched sample or adjusted odds ratios. Random effect models were used to compute combined statistical measures and 95% confidence intervals (CI) through generic inverse variance method (time-to-event) or Mantel-Haenszel method (binary events). Twenty-nine PS cohorts and 8 RCTs comprising 122,832 patients (52,178 MAG and 70,654 SAG) were included in this meta-analysis. MAG was associated with lower early mortality (OR: 0.82, 95%CI: 0.71–0.95, p =.007), long-term mortality (HR: 0.76, 95%CI: 0.73–0.78, p <.001) and MACCEs (HR: 0.85, 95%CI: 0.79–0.91, p <.001). Increased risk of sternal wound complications (SWC) was only observed when the bilateral internal mammary artery configuration was used for MAG (OR MAG BIMA: 1.96, 95%CI: 1.37–2.81, p <.001). Although the BIMA configuration increases the risk of SWC, MAG improves both early and long-term survival as well as MACCEs in CABG. Unlabelled Image • This meta-analysis suggests a benefit of MAG vs. SAG in long-term survival and MACCEs. • BIMA configuration in MAG associates with higher risk of sternal complications. • Powered RCTs are needed to settle MAG vs. SAG issue which ROMA trial aims to address. [ABSTRACT FROM AUTHOR]

RCC usually develops and progresses asymptomatically and, when detected, it is frequently at advanced stages and metastatic, entailing a dismal prognosis. Therefore, there is an obvious demand for new strategies enabling an earlier diagnosis. The importance of metabolic rearrangements for carcinogenesis unlocked a new approach for cancer research, catalyzing the increased use of metabolomics. The present study aimed the NMR metabolic profiling of RCC in urine samples from a cohort of RCC patients (n = 42) and controls (n = 49). The methodology entailed variable selection of the spectra in tandem with multivariate analysis and validation procedures. The retrieval of a disease signature was preceded by a systematic evaluation of the impacts of subject age, gender, BMI, and smoking habits. The impact of confounders on the urine metabolomics profile of this population is residual compared to that of RCC. A 32-metabolite/resonance signature descriptive of RCC was unveiled, successfully distinguishing RCC patients from controls in principal component analysis. This work demonstrates the value of a systematic metabolomics workflow for the identification of robust urinary metabolic biomarkers of RCC. Future studies should entail the validation of the 32-metabolite/resonance signature found for RCC in independent cohorts, as well as biological validation of the putative hypotheses advanced. [ABSTRACT FROM AUTHOR]

Although silver nanoparticles (AgNPs) are widely disseminated and show great potential in the biomedical field, there is a recognized need to better understand their action at the metabolic and functional levels. In this work, we have used NMR metabolomics, together with conventional clinical chemistry and histological examination, to characterize multi-organ and systemic metabolic responses to AgNPs intravenously administered to mice at 8mg/kg body weight (a dose not eliciting overt toxicity). Themajor target organs of AgNPs accumulation, liver and spleen, showed the greatestmetabolic changes, in a clear 2-stage response. In particular, the liver of dosed mice was found to switch fromglycogenolysis and lipid storage, at 6h postinjection, to glycogenesis and lipolysis, at subsequent times up to 48 h. Moreover, metabolites related to antioxidative defense, immunoregulation and detoxification seemed to play a crucial role in avoiding major hepatic damage. The spleen showed several early changes, including depletion of several amino acids, possibly reflecting impairment of hemoglobin recycling, while only a few differences remained at 48h postinjection. In the heart, the metabolic shift towards TCA cycle intensification and increased ATP production possibly reflected a beneficial adaptation to the presence of AgNPs. On the other hand, the TCA cycle appeared to be down regulated in the lungs of injected mice, which showed signs of inflammation. The kidneys showed the mildestmetabolic response to AgNPs. Overall, this study has shown that NMRmetabolomics is a powerful tool to monitor in vivo metabolic responses to nanoparticles, revealing unforeseen effects. [ABSTRACT FROM AUTHOR]

Purpose: To differentiate the plasma metabolomic profile of patients with age related macular degeneration (AMD) from that of controls, by Nuclear Magnetic Resonance (NMR) spectroscopy. Methods: Two cohorts (total of 396 subjects) representative of central Portugal and Boston, USA phenotypes were studied. For each cohort, subjects were grouped according to AMD stage (early, intermediate and late). Multivariate analysis of plasma NMR spectra was performed, followed by signal integration and univariate analysis. Results: Small changes were detected in the levels of some amino acids, organic acids, dimethyl sulfone and specific lipid moieties, thus providing some biochemical information on the disease. The possible confounding effects of gender, smoking history and age were assessed in each cohort and found to be minimal when compared to that of the disease. A similar observation was noted in relation to age-related comorbidities. Furthermore, partially distinct putative AMD metabolite fingerprints were noted for the two cohorts studied, reflecting the importance of nutritional and other lifestyle habits in determining AMD metabolic response and potential biomarker fingerprints. Notably, some of the metabolite changes detected were noted as potentially differentiating controls from patients diagnosed with early AMD. Conclusion: For the first time, this study showed metabolite changes in the plasma of patients with AMD as compared to controls, using NMR. Geographical origins were seen to affect AMD patients´ metabolic profile and some metabolites were found to be valuable in potentially differentiating controls from early stage AMD patients. Metabolomics has the potential of identifying biomarkers for AMD, and further work in this area is warranted. [ABSTRACT FROM AUTHOR]

Introduction: Recurrence of atrial fibrillation (AF) within the blanking period after catheter ablation (CA) is traditionally classified as a transient and benign event. However, recent findings suggest that early recurrence (ER) is associated with late recurrence (LR), challenging the predefined "blanking period". We aimed to determine the clinical and procedural predictors of ER and LR after CA and establish the risk of LR in patients who experience ER. Methods and Results: Retrospective single‐centre study including all patients who underwent a first procedure of AF CA between 2017 and 2019. ER was defined as any recurrence of AF, atrial flutter or atrial tachycardia >30 s within 90 days after CA and LR as any recurrence after 90 days of CA. A total of 399 patients were included, 37% women, median age of 58 years [49‐66] and 77% had paroxysmal AF. Median follow‐up was 33 months (from 13 to 61). ER after CA was present in 14% of the patients, and LR was reported in 32%. Among patients who experienced ER, 84% also had LR (p <.001). Patients with ER had a higher prevalence of moderate/severe valvular heart disease, persistent AF, previous electrical cardioversion, a larger left atrium, higher coronary artery calcium score, and higher rates of intraprocedural electrical cardioversion and cardiac fibrosis on eletroanatomical mapping compared with patients without ER. After covariate adjustment, ER and female sex were defined as independent predictors of LR (hazard ratio [HR] 4.69; 95% confidence interval [CI], 2.99–7.35; p <.001 and HR 2.73; 95% CI, 1.47–5.10; p =.002, respectively). Conclusion: The risk of LR after an index procedure of CA was significantly higher in patients with ER (five‐fold increased risk). These results support the imperative need to clarify the clinical role of the blanking period. [ABSTRACT FROM AUTHOR]

An abstract of the article "NMR metabonomic study of lung cancer: metabolic profiling of tissues," by Ana M. Gil, Brian J Goodfellow, Isabel M. Carreira is presented.

Studies suggest increased likelihood of atrial fibrillation (AF) recurrence after catheter ablation (CA) in women than in men, indicating that sex may be an independent risk factor for recurrence. Nevertheless, the influence of sex on AF recurrence and underlying mechanisms remains unclear. Retrospective, single-centre study including patients undergoing AF CA between 2017 and 2021. Late recurrence (LR) was defined as AF recurrence ≥90 days after ablation, whereas early recurrence (ER) occurred within 90 days. 656 patients (32% women) were included, with a median follow-up period of 26 months. Compared to men, women undergoing CA were older, had higher body mass indexes, and had higher rates of hypertension, thyroid dysfunction, and valvular disease. Women also had increased LR risk after CA (HR 1.76, 95% CI [1.19, 2.59]). A time-split multivariable analysis at one year of follow-up showed no difference in LR risk during the first 12 months after CA (HR 1.19, 95% CI [0.73, 1.94]); however, LR risk increased in women (HR 2.90, 95% CI [1.68, 5.01]) after 12 months. In a sex-stratified analysis, coronary calcium score (CCS) >100 was associated with increased LR risk in men (HR 1.81, 95% CI [1.06, 3.08]), but not in women. Cardiac adipose tissue volume was not associated with increased LR risk. Fewer women underwent CA than men and LR was more frequent in women, particularly one year after the procedure. CCS was associated with increased LR risk in men. • Fewer women are referred to catheter ablation for atrial fibrillation compared to men. • Women are more likely to be older and have more comorbidities at the time of catheter ablation. • Women have a higher risk of late recurrence after catheter ablation compared to men, but not during the first year after the procedure. • Increased coronary calcium scores are associated with increased risk of late recurrence in men, but not in women. [ABSTRACT FROM AUTHOR]

Objectives: Differences in proteomic profiles between men and women may provide insights into the biological pathways that contribute to known sex differences in rheumatoid arthritis (RA). Studies focusing on sex differences in circulating proteins in RA patients are scarce. Our objective was to investigate the sex differences in circulating proteins of RA patients. Methods: Cohort study enrolling 399 RA patients. Ninety‐four circulating protein‐biomarkers (92CVDIIOlink® + troponin‐T + C‐reactive protein) were measured. Clinical, demographic, and echocardiographic characteristics were compared between men and women. Sex differences in biomarker expression were assessed using regression modeling. Results: In all, 306 (76.7%) patients were women. Compared with men, women had less visceral fat, smoked less, had diabetes and chronic obstructive pulmonary disease less frequently, and expressed more fatigue, anxiety, and depression. The association with cardiovascular outcomes did not differ between sexes. After adjusting for potential confounders, women expressed higher levels of circulating proteins related to adipokine signaling and vascular function (eg, leptin and vascular endothelial growth factor), whereas men expressed higher levels of circulating proteins related to extracellular matrix organization and inflammation (eg, matrix metalloproteinase‐2 and C‐reactive protein). These results were not found in patients without RA. Conclusion: Sex differences in circulating proteins reflect distinct pathways implicated in the pathogenesis of RA, including inflammation, adiposity, angiogenesis, and extracellular matrix organization. These findings may help further investigations into factors underlying sex‐based differences and allow future studies focused on sex‐specific personalized treatment approaches in RA. ClinicalTrials.gov ID: NCT03960515. [ABSTRACT FROM AUTHOR]

Sea salt is a handmade food product that is obtained by evaporation of seawater in saltpans. During the crystallisation process, organic compounds from surroundings can be incorporated into sea salt crystals. The aim of this study is to search for potential volatile markers of sea salt. Thus, sea salts from seven north-east Atlantic Ocean locations (France, Portugal, Continental Spain, Canary Islands, and Cape Verde) were analysed by headspace solid-phase microextraction combined with comprehensive two-dimensional gas chromatography–time-of-flight mass spectrometry. A total of 165 compounds were detected, ranging from 32 to 71 compounds per salt. The volatile composition revealed the variability and individuality of each salt, and a set of ten compounds were detected in all samples. From these, seven are carotenoid-derived compounds that can be associated with the typical natural surroundings of ocean hypersaline environment. These ten compounds are proposed as potential volatile markers of sea salt. [ABSTRACT FROM AUTHOR]

Highlights: [•] NMR and multivariate analysis measure metabolic impact of lettuce growth and mancozeb exposure. [•] Expanded leaves show Krebs cycle and anti-oxidant defence mechanisms activation. [•] Mancozeb exposure leads to marked disturbances in amino acid and other metabolisms. [•] Mancozeb exposure emphasises activated Krebs cycle and anti-oxidant defence mechanisms. [ABSTRACT FROM AUTHOR]

A novel approach based on headspace solid-phase microextraction (HS-SPME) combined with comprehensive two-dimensional gas chromatography–time-of-flight mass spectrometry (GC×GC–ToFMS) was developed for the simultaneous screening of microbial and mite contamination level in cereals and coffee beans. The proposed approach emerges as a powerful tool for the rapid assessment of the microbial contamination level (ca. 70 min versus ca. 72 to 120 h for bacteria and fungi, respectively, using conventional plate counts), and mite contamination (ca. 70 min versus ca. 24 h). A full-factorial design was performed for optimization of the SPME experimental parameters. The methodology was applied to three types of rice (rough, brown, and white rice), oat, wheat, and green and roasted coffee beans. Simultaneously, microbiological analysis of the samples (total aerobic microorganisms, moulds, and yeasts) was performed by conventional plate counts. A set of 54 volatile markers was selected among all the compounds detected by GC×GC–ToFMS. Principal Component Analysis (PCA) was applied in order to establish a relationship between potential volatile markers and the level of microbial contamination. Methylbenzene, 3-octanone, 2-nonanone, 2-methyl-3-pentanol, 1-octen-3-ol, and 2-hexanone were associated to samples with higher microbial contamination level, especially in rough rice. Moreover, oat exhibited a high GC peak area of 2-hydroxy-6-methylbenzaldehyde, a sexual and alarm pheromone for adult mites, which in the other matrices appeared as a trace component. The number of mites detected in oat grains was correlated to the GC peak area of the pheromone. The HS-SPME/GC×GC–ToFMS methodology can be regarded as the basis for the development of a rapid and versatile method that can be applied in industry to the simultaneous assessment the level of microbiological contamination and for detection of mites in cereals grains and coffee beans. [ABSTRACT FROM AUTHOR]

Abstract: Fourier transform infrared (FTIR) spectroscopy has being emphasised as a widespread technique in the quick assess of food components. In this work, procyanidins were extracted with methanol and acetone/water from the seeds of white and red grape varieties. A fractionation by graded methanol/chloroform precipitations allowed to obtain 26 samples that were characterised using thiolysis as pre-treatment followed by HPLC-UV and MS detection. The average degree of polymerisation (DPn) of the procyanidins in the samples ranged from 2 to 11 flavan-3-ol residues. FTIR spectroscopy within the wavenumbers region of 1800–700cm−1 allowed to build a partial least squares (PLS1) regression model with 8 latent variables (LVs) for the estimation of the DPn, giving a RMSECV of 11.7%, with a R 2 of 0.91 and a RMSEP of 2.58. The application of orthogonal projection to latent structures (O-PLS1) clarifies the interpretation of the regression model vectors. Moreover, the O-PLS procedure has removed 88% of non-correlated variations with the DPn, allowing to relate the increase of the absorbance peaks at 1203 and 1099cm−1 with the increase of the DPn due to the higher proportion of substitutions in the aromatic ring of the polymerised procyanidin molecules. [Copyright &y& Elsevier]

Abstract: The effects induced by cooking, dry heating, popping, fermentation and germination on sorghum proteins were studied. Changes promoted by these processing methods were compared via sodium dodecyl sulfate polycrylamide gel electrophoresis (SDS-PAGE), in vitro protein digestibility (IVPD) assay and Fourier Transform Infrared (FT-IR). Cooking decreased protein digestibility and extractability. With dry heating, a decrease of only 4% in protein digestibility was observed. In these samples protein extractability was not affected. Popping had no effect on protein digestibility, however, it was noticed a decrease of protein extractability of popped samples. Fermentation and germination promoted an increase of 39.6% and 20.8% in the protein digestibility, respectively, and an increase in protein extractability. FT-IR analysis and multivariate correlation (PLS1) showed a calibration of protein digestibility values allowing quantification of unknown samples. As dry heated samples have practically the same digestibility values as unprocessed samples, we concluded that water plays an important role in deleterious effects of cooking. [Copyright &y& Elsevier]

Abstract: The volatile composition of ‘Bravo de Esmolfe’ (BE) apple was achieved by headspace-solid phase microextraction (HS-SPME) followed by gas chromatography–mass spectrometry (GC–qMS) analysis using fruits from two different rootstocks (PAJAM2 and MM106), different trees of each rootstock, and different sections of each tree (north and south). Fruits were harvested in the maturity state defined for this variety and then stored for four months at 4°C. During this period, analyses were made monthly. α-Farnesene was the compound found in the volatile profile of BE apple with the largest GC area. A large number of esters were also detected. Rootstocks, trees, and tree sections did not have statistical significance on the volatile composition of BE apples. However, the volatile composition changed throughout the storage period. The principal component analysis (PCA) allowed distinguishing between the apples obtained immediately after harvest and those stored for 4 months. In the first case, the volatile composition was related to the occurrence of aldehydes, aromatic hydrocarbons, and phenols and, in the second case, to esters and terpenoids. Ocymene, cymene, α-bergamotene, geranyl acetone, nerolidol, and ethyl 3-(methylthio)-propionate were identified for the first time in apples. This peculiar profile allows to propose them as varietal markers of BE apple variety. However, as this methodology has only been applied to BE apple, the occurrence of these compounds in other cultivars can not be excluded. [Copyright &y& Elsevier]

Abstract: Plums (Prunus domestica L.) of a greengage variety, from South–East of Portugal, are used to produce a traditional candied product, “Ameixa d’Elvas”, which has a Protected Designation of Origin, recognised by the European Union. To obtain a good texture quality in candied plums, it is necessary to define accurate maturation parameters. Parameters such as the total soluble solids (TSS), titratable acidity (TA), TSS/TA, and pH are not always suitable for this purpose. In order to find a more reliable maturation parameter, plums were collected during the commercial harvesting period, in two orchards, Vila Viçosa and Cano in different years (2003 and 2005). Total polysaccharides (PS) and uronic acids (UA) were quantified in the alcohol-insoluble residues (AIR) of pulp. In all harvests, the content of polysaccharides and uronic acids present in the AIR increased as the maturity of the fruits progressed. To the dataset that comprised the TSS, TA, TSS/TA, pH, PS, and UA measured in these plums, a linear discriminant classifier was applied to obtain a reliable parameter to predict fruit quality upon candying. The models built showed errors of lack of fitness of 0.005% for the content of UA in the AIR and 0.8% for PS, which contrasted with the errors of 17%, 21%, 17%, and 11%, for the TSS, TA, ratio TSS/TA, and pH, respectively. Considering that the variability associated with the content of PS was higher than that observed in UA estimation, and the easy and fast determination of UA, it is proposed that the UA content in AIR be used as a reliable harvesting maturity parameter, complementary to TSS and/or TA, to obtain a high quality candied product. An easy and quick laboratory methodology is proposed for the determination of the UA in plums. [Copyright &y& Elsevier]

Abstract: The variety- and pre-fermentation-related volatile compounds of ‘Fernão-Pires’ (FP) white grape berries were analyzed during ripening by headspace-solid phase microextraction (HS-SPME) coupled to gas chromatography-quadrupole mass spectrometry (GC-qMS). A preliminary step, in which the grapes were crushed and macerated before HS-SPME analyses, was used. The sampling started at véraison (beginning of berry ripening) and was carried on during 5 weeks in two different vineyards. Sixteen terpenoids, two C13 norisoprenoids, two aromatic alcohols, two C6 aldehydes, and three C6 alcohols were identified. The amount of all volatiles increased since véraison towards day 20. A sharp decrease was observed after this day. The maximum amount of varietal volatile compounds was coincident with the harvesting day for white table wine production defined by the ratio sugar/acid content. The varietal volatile evolution observed for FP grapes shows that the maximum amount of volatiles occurs only in a very short period. As a consequence, the establishment of the optimum moment for harvesting of FP white variety, based on its volatile content, deserves higher accuracy than that necessary for all other already studied grapes. This work also evidences that the analysis of the evolution of the terpenoids with higher GC peak area can represent the evolution of all varietal compounds. For FP grapes, this work shows that the screening of linalool, α-terpineol, and geraniol during ripening can be used to define the evolution profile of the varietal volatile compounds. [Copyright &y& Elsevier]

• Rheumatoid arthritis patients have high risk of heart failure. Age, cardiovascular risk factors, and rheumatoid arthritis duration increase the heart failure risk. • Patients with rheumatoid arthritis and heart failure largely share similar mechanistic pathways with patients with heart failure without rheumatoid arthritis. These include a higher expression of biomarkers associated with congestion, inflammation, fibrosis and RAAS activation. • Treatments that prolong the event-free survival of heart failure patients without rheumatoid arthritis should also be formally tested in patients with concomitant heart failure and rheumatoid arthritis. Rheumatoid arthritis (RA) patients have high risk of heart failure (HF). Identifying the risk factors and mechanistic pathways associated with HF in patients with RA. Cohort study enrolling 355 RA patients. HF was defined according to the ESC criteria. 93 circulating protein-biomarkers (91CVDIIOlink®+troponin-T+c-reactive protein) were measured. Regression modeling (multivariate and multivariable) were built and network analyses were performed - based on the identified relevant protein biomarkers. 115 (32.4%) patients fulfilled the ESC criteria for HF, but only 24 (6.8%) had a prior HF diagnosis. Patients with HF were older (67 vs. 55yr), had a longer RA duration (10 vs. 14yr), had more frequently diabetes, hypertension, obesity, dyslipidemia, atrial fibrillation, and ischemic arterial disease. Several protein-biomarkers remained independently associated with HF, the top (FDR1%) were adrenomedullin, placenta-growth-factor, TNF-receptor-11A, and angiotensin-converting-enzyme-2. The networks underlying the expression of these biomarkers pointed towards congestion, apoptosis, inflammation, immune system signaling and RAAS activation as central determinants of HF in RA. Similar HF-associated biomarker-pathways were externally found in patients without RA. Having RA plus HF increased the risk of cardiovascular events compared to RA patients without RF; adjusted-HR (95%CI)=2.37 (1.07-5.30), p=0.034 Age, cardiovascular risk factors, and RA duration increase the HF odds in patients with RA. Few RA patients had a correct prior HF diagnosis, but the presence of HF increased the patients' risk. RA patients with HF largely share the mechanistic pathways of HF patients without RA. Randomized HF trials should include patients with RA. NCT03960515 Image, graphical abstract Legend: RAAS, renin-angiotensin aldosterone system. [ABSTRACT FROM AUTHOR]

Cardiovascular diseases (CVD) remain the biggest cause of deaths worldwide and a major socio-economic impact to society. In this work, we conducted an unbiased exploratory analysis of the large-scale lipidome in human plasma samples from patients with fatal and non-fatal CVD from large cohorts. The exploratory analysis included data from 10,349 individuals from 20 countries in Asia, Australasia, Europe and North America (ADVANCE cohort), and thus representative of the worldwide population. Through the analysis of hazard ratios (HR), we found 306 lipids relevant in CV Death and 294 lipids relevant in CV Events of which 262 lipids were common to fatal and non-fatal events followed over time (3, 5 and 8 years). Our exploratory analysis reveals that, over time, the plasma lipid signature found in non-fatal CVD events is similar to that preceding CVD death. Among the common lipid signature, we found that sphingolipids (HexCer, SM, Cer and other glycosphingolipids) and phospholipids (PC and PE) were strongly associated with CVD events outcome, while polyunsaturated plasmenyl PC and PE lipids were inversely associated with CV outcome. The restricted panel of specific lipids has the potential to improve CVD risk stratification and management, and significantly reduce the time involved in the analysis and data treatment in low-resolution MS instruments making plasma lipidomics a cost-efficient approach for clinical scenario. In our view, once standardized clinical, analytical and data reporting guidelines are implemented worldwide, lipid-based discriminators can be routinely applied in the CVD risk stratification and improve the performance of current clinical, biochemical and imaging diagnostic tools assisting the decision-making process particularly in patients with multiple co-morbidities. Image 1 • Clinical and biochemical markers are unable to stratify patients at intermediate risk. • We pursued an exploratory analysis of large lipidome in large sampling group datasets. • Our exploratory analysis revealed lipid signature of CV Events preceded CV Death. • Panel of 29 discriminant lipids could speed-up decision-making process. • CVD lipid-based marker validation rely on standardization of lipid pipeline protocols. [ABSTRACT FROM AUTHOR]

The Strecker aldehydes formed during the reaction between α-amino acids (phenylalanine or methionine) and either gallic acid, caffeic acid or (+)-catechin ortho -quinones were evaluated in wine-model systems. It was demonstrated that phenylacetaldehyde was formed by quinone intermediates at wine pH. The highest amounts of phenylacetaldehyde during the 10 days of experiment (69 ± 5 µg/L/day; 7x > Control) were obtained from (+) catechin, followed by gallic acid (61 ± 4 µg/L/day; 6x > Control) and caffeic acid (41 ± 4 µg/L/day; 4x > Control). The intermediate structures delivered from the reaction of ortho -quinones with α-amino acids were demonstrated by MS n . [ABSTRACT FROM AUTHOR]

Rationale Xanthones (XH) are a class of heterocyclic compounds widely distributed in nature that hold numerous noteworthy biological and antioxidant activities. Therefore, it is of utmost importance to achieve relevant detailed structural information to understand and assist prediction of their biological properties. The potential relationship between radical-mediated xanthone chemistry in the gas phase and their promising antioxidant activities has not been previously explored. Methods Protonated xanthones XH1-9 were generated in the gas phase by electrospray ionization (ESI) and the main fragmentation pathways of the protonated XH1-9 formed due to collision-induced dissociation (CID) were investigated. Results In the CID-MS/MS spectra of [M+H]+ ions of XH1, XH2 and XH4 the product ions formed due to H2O elimination corresponding to the base peak of the spectra. For the remaining six xanthones (XH3, XH5-9), showing the most promising biological profile, the product ion produced with the highest relative abundance (RA) corresponded to the one formed through concomitant loss of H2O plus CO. Indicative of an inexistent or lower biological activity is the combined loss of CO plus O unique to the CID-MS/MS spectra of XH1, XH2, XH4, and XH5. The product ion formed by loss of 64 Da (concomitant loss of two molecules of H2O plus CO) is only observed for xanthones containing a catechol unit (XH3 and XH6-9). This product ion has the highest RA for the most potent scavenger of reactive oxygen and nitrogen species XH9 that contains two of these catechol moieties. Conclusions A strong relationship between some of the biological activities of the studied 2,3-diarylxanthones and their ESI-MS/MS fragmentation spectra was found. The multivariate statistical analysis results suggest that the selected MS features are related to the important biological features. Copyright © 2016 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

Interleukin-6 (IL-6) is upregulated in response to infectious and inflammatory triggers and independently predicts all-cause mortality in acute heart failure (AHF). However, the association of IL-6 with cardiovascular outcomes and its interplay with C-reactive protein and infection, a major precipitating factor in AHF, remains poorly understood. The association between IL-6 and clinical outcomes (180 days) in AHF was evaluated using a cohort of 164 patients from the EDIFICA registry. Median IL-6 levels at admission were 17.4 pg/mL. Patients in the higher admission IL-6 tertile presented with lower blood pressure and more congestion, were diagnosed more frequently with infection, and had a longer hospital stay. Higher IL-6 levels were associated with increased risk of HF rehospitalization (hazard ratio per log 2 3.69, 95% confidence interval (CI) 1.26–10.8, p =.017) and the composite of HF rehospitalization or cardiovascular death (hazard ratio per log 2 3.50; 95% CI 1.28–9.57; p =.014), independently of major AHF prognosticators, including B-type natriuretic peptide and renal function. However, no independent associations were found for all-cause rehospitalization or mortality. Despite a moderate correlation of IL-6 with C-reactive protein (CRP) levels (R =.51), the latter were not associated with clinical outcomes in this population. IL-6 levels associate with higher rate of cardiovascular events in AHF, independently of classical prognosticators and evidence of infection, outperforming CRP as an inflammatory outcome biomarker. [ABSTRACT FROM AUTHOR]

The Maillard reaction product 3-deoxyglucosone (3DG) was quantified in wines, by high-performance liquid chromatography-mass spectrometry analysis after derivatization with ortho -phenylenediamine. Both sweet red Port wines and dry white wines were analysed during natural and forced aging. In natural aging, and for dry white wines, 3DG is negatively correlated to age ( r = −0.939), while for sweet red Port wines, 3DG is positively correlated to age ( r = 0.782). The same tendency was observed during a wine forced aging protocol. For a dry white wine, with higher levels of α-amino acids, 3DG is consumed (k consumption 0.077–0.098 day −1 ) along the time protocol, while for a sweet red Port wine, with lower levels of α-amino acids, an accumulation of 3DG is observed with time (k formation 0.041–0.060 day −1 ). These results suggest that 3DG content can be used as an aging marker, as it has discriminated dry white and sweet red Port wines from different ages and cultivars. Analysis of wine-model solutions allowed verifying that the fructose content has a higher effect on 3DG formation than glucose, as well as that an increase on amino acids content does not lead to an increase of 3DG yields. [ABSTRACT FROM AUTHOR]