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Ascaris lumbricoides is responsible for a highly disseminated helminth parasitic disease, ascariosis, a relevant parasitosis that responds for great financial burden on the public health system of developing countries. In this work, metabolic fingerprinting using high-resolution mass spectrometry (HRMS) was employed to identify marker molecules from A. lumbricoides in different development stages. We have identified nine biomarkers, such as pheromones and steroidal prohormones in early stages, among other molecules in late development stages, making up four molecules for fertilized eggs, four marker molecules for first larvae (L1) and one marker molecule for third larvae (L3). Therefore, our findings indicate that this approach is suitable for biochemical characterization of A. lumbricoides development stages. Moreover, the straightforward analytical method employed, with almost no sample preparation from a complex matrix (feces) using high-resolution mass spectrometry, suggests that it is possible to seek for an easier and faster way to study animal molding processes.

Sunlight exposure causes several types of injury to humans, especially on the skin; among the most common harmful effects due to ultraviolet (UV) exposure are erythema, pigmentation and lesions in DNA, which may lead to cancer. These long-term effects are minimized with the use of sunscreens, a class of cosmetic products that contains UV filters as the main component in the formulation; such molecules can absorb, reflect or diffuse UV rays, and can be used alone or as a combination to broaden the protection on different wavelengths. Currently, worldwide regulatory agencies define which ingredients and what quantities must be used in each country, and enforce companies to conduct tests that confirm the Sun Protection Factor (SPF) and the UVA (Ultraviolet A) factor. Standard SPF determination tests are currently conducted in vivo, using human subjects. In an industrial mindset, apart from economic and ethical reasons, the introduction of an in vitro method emerges as an interesting alternative by reducing risks associated to UV exposure on tests, as well as providing assertive analytical results. The present work aims to describe a novel methodology for SPF determination directly from sunscreen formulations using the previously described cosmetomics platform and mass spectrometry as the analytical methods of choice., (Copyright © 2015 Elsevier B.V. All rights reserved.)

Balsamic vinegar (BV) is a typical and valuable Italian product, worldwide appreciated thanks to its characteristic flavors and potential health benefits. Several studies have been conducted to assess physicochemical and microbial compositions of BV, as well as its beneficial properties. Due to highly-disseminated claims of antioxidant, antihypertensive and antiglycemic properties, BV is a known target for frauds and adulterations. For that matter, product authentication, certifying its origin (region or country) and thus the processing conditions, is becoming a growing concern. Striving for fraud reduction as well as quality and safety assurance, reliable analytical strategies to rapidly evaluate BV quality are very interesting, also from an economical point of view. This work employs silica plate laser desorption/ionization mass spectrometry (SP-LDI-MS) for fast chemical profiling of commercial BV samples with protected geographical indication (PGI) and identification of its adulterated samples with low-priced vinegars, namely apple, alcohol and red/white wines., (Copyright © 2014 Elsevier B.V. All rights reserved.)

Milk is an extremely complex food, capable of providing essential nutrients as well as being an important source of energy, and high-quality proteins and fats. Due to advances in technology, and to meet the increasing demand, production costs have increased, turning milk into a target of adulterations. Routine methods usually applied to certify the quality of the milk are restricted to microbiological tests, and assays that attest the nutritional composition within the expected values. However, potentially harmful byproducts generated by adulterating substances in general are not detected through these methodologies. In this contribution, we simulated the adulteration of freshly produced milk samples with four adulterants whose use already had reported for extended shelf life: formaldehyde, hydrogen peroxide, sodium hydroxide, and sodium hypochlorite. These samples were submitted to direct-infusion high-resolution mass spectrometry analysis and multivariate statistical analysis. This approach allows the characterization of a series of molecules modified by the adulterants, what demonstrates how these species affect the nutritious characteristics of this product. [ABSTRACT FROM AUTHOR]

Chocolate is a popular food bearing a number of different classifications that are differentiated by proportions of cocoa solids, milk and cocoa butter. Literature brings evidence that chocolates with a high percentage of cocoa solids contribute to good health maintenance due to the presence of phenolic compounds. On the other hand, it is known that the productive process, including pre-processing, may influence the level of these substances in the finished product. Thus, accurate strategies to measure the levels of this class of molecules that can be highly adaptable throughout the manufacturing process are important to ensure high-quality products. Mass spectrometry is an analytical tool of high sensitivity and specificity that is leading the research in food analysis towards new directions. By using mass spectrometry imaging in direct food analysis, this contribution developed an effective methodology for comparatively establishing the levels of catechin/epicatechin as phenolics content markers for cocoa content in a series of commercial chocolates from a single manufacturer, rendering a versatile tool that can be applied in fast screening of cocoa content in finished products and during manufacturing. [ABSTRACT FROM AUTHOR]

Zika virus (ZIKV) infection has recently emerged as a major concern worldwide due to its strong association with nervous system malformation (microcephaly) of fetuses in pregnant women infected by the virus. Signs and symptoms of ZIKV infection are often mistaken with other common viral infections. Since transmission may occur through biological fluids exchange and coitus, in addition to mosquito bite, this condition is an important infectious disease. Thus, understanding the mechanism of viral infection has become an important research focus, as well as providing potential targets for assertive clinical diagnosis and quality screening for hemoderivatives. Within this context, the present work analyzed blood plasma from 79 subjects, divided as a control group and a ZIKV-infected group. Samples underwent direct-infusion mass spectrometry and statistical analysis, where eight markers related to the pathophysiological process of ZIKV infection were elected and characterized. Among these, Angiotensin (1-7) and Angiotensin I were upregulated under infection, showing an attempt to induce autophagy of the infected cells. However, this finding is concerning about hypertensive individuals under treatment with inhibitors of the Renin-Angiotensin System (RAS), which could reduce this response against the virus and exacerbate the symptoms of the infection. Moreover, one of the most abundant glycosphingolipids in the nervous tissue, Ganglioside GM2, was also elected in the present study as an infection biomarker. Considered an important pathogen receptor at membrane's outer layer, this finding represents the importance of gangliosides for ZIKV infection and its association with brain tropism. Furthermore, a series of phosphatidylinositols were also identified as biomarkers, implying a significant role of the PI3K-AKT-mTOR Pathway in this mechanism. Finally, these pathways may also be understood as potential targets to be considered in pharmacological intervention studies on ZIKV infection management. [ABSTRACT FROM AUTHOR]

In the field of ‘single cell analysis’, many classical strategies like immunofluorescence and electron microscopy are the primary techniques of choice. However, these methodologies are time consuming and do not permit direct identification of specific molecular classes, such as lipids. In the present study, a novel mass spectrometry-based analytical approach was applied to bovine oocytes and embryos. This new metabolomics-based application uses mass spectrometry imaging (MSI), efficient data processing and multivariate data analysis. Metabolic fingerprinting (MF) was applied to the analysis of unfertilised oocytes, 2-, 4- and 8-cell embryos and blastocysts. A semiquantitative strategy for sphingomyelin [SM (16:0)+Na]+ (m/z 725) and phosphatidylcholine [PC (32:0)+Na]+ (m/z 756) was developed, showing that lipid concentration was useful for selecting the best metabolic biomarkers. This study demonstrates that a combination of MF, MSI features and chemometric analysis can be applied to discriminate cell stages, characterising specific biomarkers and relating them to developmental pathways. This information furthers our understanding of fertilisation and preimplantation events during bovine embryo development. [ABSTRACT FROM AUTHOR]

Nonalcoholic steatohepatitis (NASH) is a fatty liver disorder that could be improved with extra virgin olive oil (EVOO) supplementation in diet. We propose the monitoring, in whole mouse liver extracts and in isolated mitochondria, of the absorption of compounds from three different diets: standard (CT), high-fat (HFD) and high-fat supplemented with EVOO (HFSO). Male mice were submitted to one of the following three diets: CT or HFD for 16 weeks or HFD for 8 weeks followed by additional 8 weeks with HFSO. Following this period, liver was extracted for histological evaluation, mitochondria isolation and mass spectrometry analyses. Diets, liver extracts and Percoll-purified mitochondria were analyzed using ESI-MS and the lipidomics approach. Morphological, histological and spectrometric results indicated a decrease in NASH severity with EVOO supplementation in comparison with animals maintained with HFD. Spectrometric data also demonstrated that some compounds presented on the diets are absorbed by the mitochondria. EVOO was shown to be a potential therapeutic alternative in food for NASH. Our results are in accordance with the proposition that the major factor that influences different responses to diets is their composition - and not only calories - especially when it comes to studies on obesity. [ABSTRACT FROM AUTHOR]

Sunlight exposure causes several types of injury to humans, especially on the skin; among the most common harmful effects due to ultraviolet (UV) exposure are erythema, pigmentation and lesions in DNA, which may lead to cancer. These long-term effects are minimized with the use of sunscreens, a class of cosmetic products that contains UV filters as the main component in the formulation; such molecules can absorb, reflect or diffuse UV rays, and can be used alone or as a combination to broaden the protection on different wavelengths. Currently, worldwide regulatory agencies define which ingredients and what quantities must be used in each country, and enforce companies to conduct tests that confirm the Sun Protection Factor (SPF) and the UVA (Ultraviolet A) factor. Standard SPF determination tests are currently conducted in vivo , using human subjects. In an industrial mindset, apart from economic and ethical reasons, the introduction of an in vitro method emerges as an interesting alternative by reducing risks associated to UV exposure on tests, as well as providing assertive analytical results. The present work aims to describe a novel methodology for SPF determination directly from sunscreen formulations using the previously described cosmetomics platform and mass spectrometry as the analytical methods of choice. [ABSTRACT FROM AUTHOR]

Schistosomiasis is a common tropical disease caused by Schistosoma species Schistosomiasis' pathogenesis is known to vary according to the worms' strain. Moreover, high parasitical virulence is directly related to eggs release and granulomatous inflammation in the host's organs. This virulence might be influenced by different classes of molecules, such as lipids. Therefore, better understanding of the metabolic profile of these organisms is necessary, especially for an increased potential of unraveling strain virulence mechanisms and resistance to existing treatments. In this report, direct-infusion electrospray high-resolution mass spectrometry (ESI(+)-HRMS) along with the lipidomic platform were employed to rapidly characterize and differentiate two Brazilian S . mansoni strains (BH and SE) in three stages of their life cycle: eggs, miracidia and cercariae, with samples from experimental animals (Swiss/SPF mice). Furthermore, urine samples of the infected and uninfected mice were analyzed to assess the possibility of direct diagnosis. All samples were differentiated using multivariate data analysis, PCA, which helped electing markers from distinct lipid classes; phospholipids, diacylglycerols and triacylglycerols, for example, clearly presented different intensities in some stages and strains, as well as in urine samples. This indicates that biochemical characterization of S. mansoni may help narrowing-down the investigation of new therapeutic targets according to strain composition and aggressiveness of disease. Interestingly, lipid profile of infected mice urine varies when compared to control samples, indicating that direct diagnosis of schistosomiasis from urine may be feasible. [ABSTRACT FROM AUTHOR]

Balsamic vinegar (BV) is a typical and valuable Italian product, worldwide appreciated thanks to its characteristic flavors and potential health benefits. Several studies have been conducted to assess physicochemical and microbial compositions of BV, as well as its beneficial properties. Due to highly-disseminated claims of antioxidant, antihypertensive and antiglycemic properties, BV is a known target for frauds and adulterations. For that matter, product authentication, certifying its origin (region or country) and thus the processing conditions, is becoming a growing concern. Striving for fraud reduction as well as quality and safety assurance, reliable analytical strategies to rapidly evaluate BV quality are very interesting, also from an economical point of view. This work employs silica plate laser desorption/ionization mass spectrometry (SP-LDI-MS) for fast chemical profiling of commercial BV samples with protected geographical indication (PGI) and identification of its adulterated samples with low-priced vinegars, namely apple, alcohol and red/white wines. [ABSTRACT FROM AUTHOR]

Highlights: [•] Rapid identification of impurities directly from a drug tablet. [•] Minimal sample preparation in terms of extraction or separation phases. [•] Potential for analyzing the whole productive chain in pharmaceutical industries. [ABSTRACT FROM AUTHOR]

A fast and direct combination of techniques for simultaneous mycotoxin and phytoalexin identification in peanut skin and kernel is described. Silica Plate Imprinting Laser Desorption/Ionization Mass Spectrometry Imaging (SPILDI-MSI) is a powerful technique that exhibits great advantages, such as solvent-free and matrix-free characteristics, as well as no sample preparation or separation steps. It also permits accurate identification of mycotoxins and phytoalexins with unique fingerprint profiles in just a few seconds. Results are expressed as chemical images of the 4 identified types of aflatoxins (B1, B2, G1 and G2) and a stilbenoid (resveratrol). Also, SPILDI-MSI allows the comparison between the spatial distribution of aflatoxins and resveratrol found in kernel and skin. This novel application has proven to be useful for instantaneous qualitative assessment of aflatoxins and stilbenoids both in the peanut skin and kernel and offers precise tracking of fungal contamination in nuts and other foodstuffs. [ABSTRACT FROM AUTHOR]

Schistosomiasis is a neglected disease with large geographic distribution worldwide. Among the several different species of this parasite, S. mansoni is the most common and relevant one; its pathogenesis is also known to vary according to the worms' strain. High parasitical virulence is directly related to granulomatous reactions in the host's liver, and might be influenced by one or more molecules involved in a specific metabolic pathway. Therefore, better understanding the metabolic profile of these organisms is necessary, especially for an increased potential of unraveling strain virulence mechanisms and resistance to existing treatments. In this report, MALDI-MSI and the metabolomic platform were employed to characterize and differentiate two Brazilian S. mansoni strains: males and females from Belo Horizonte (BH) and from Sergipe (SE). By performing direct analysis, it is possible to distinguish the sex of adult worms, as well as identify the spatial distribution of chemical markers. Phospholipids, diacylglycerols and triacylglycerols were located in specific structures of the worms' bodies, such as tegument, suckers, reproductive and digestive systems. Lipid profiles were found to be different both between strains and males or females, giving specific metabolic fingerprints for each group. This indicates that biochemical characterization of adult S. mansoni may help narrowing-down the investigation of new therapeutic targets according to worm composition, molecule distribution and, therefore, aggressiveness of disease. Copyright © 2014 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

A new "omic" platform—Cosmetomics—that proves to be extremely simple and effective in terms of sample preparation and readiness for data acquisition/interpretation is presented. This novel approach employing Matrix-Assisted Laser Desorption/Ionization Mass Spectrometry Imaging (MALDI-MSI) for cosmetic analysis has proven to readily identify and quantify compounds of interest. It also allows full control of all the production phases, as well as of the final product, by integration of both analytical and statistical data. This work has focused on products of daily use, namely nail polish, lipsticks and eyeliners of multiple brands sold in the worldwide market. [ABSTRACT FROM AUTHOR]

Beer is a carbonated alcoholic beverage produced by fermenting ingredients containing starch, especially malted cereals, and other compounds such as water, hops and yeast. The process comprises five main steps: malting, mashing, boiling, fermentation and maturation. There has been growing interest in the subject, since there is increasing demand for beer quality aspects and beer is a ubiquitous alcoholic beverage in the world. This study is based on the manufacturing process of a Brazilian craft brewery, which is characterized by withdrawing samples during key production stages and using electrospray ionization (ESI) high-resolution mass spectrometry (HRMS), a selective and reliable technique used in the identification of substances in an expeditious and practical way. Multivariate data analysis, namely partial least squares discriminant analysis (PLS-DA) is used to define its markers. In both positive and negative modes of PLS-DA score plot, it is possible to notice differences between each stage. VIP score analysis pointed out markers coherent with the process, such as barley components ((+)-catechin), small peptide varieties, hop content (humulone), yeast metabolic compounds and, in maturation, flavoring compounds (caproic acid, glutaric acid and 2,3-butanediol). Besides that, it was possible to identify other important substances such as off-flavor precursors and other different trace compounds, according to the focus given. This is an attractive alternative for the control of food and beverage industry, allowing a quick assessment of process status before it is finished, preventing higher production costs, ensuring quality and helping the control of desirable features, as flavor, foam stability and drinkability. Covering different classes of compounds, this approach suggests a novel analytical strategy: “processomics”, aiming at understanding processes in detail, promoting control and being able to make improvements, [ABSTRACT FROM AUTHOR]

Finding specific molecular targets and the mechanism of action of praziquantel in the treatment of schistosomiasis remains a challenging task. Our efforts were focused on obtaining further information on worm composition before and after exposure to praziquantel in the treatment of schistosomiasis to elucidate the potential sites of action of this drug. Evidence indicates that the lipid bilayer is changed by treatment with praziquantel. Following this rationale, we employed a mass spectrometry imaging-based approach that helped to characterise lipids in specific locations, which are directly involved in the biochemical pathways of the BH strain of Schistosoma mansoni , as well as differentiating the molecular response that each worm sex presents in vivo. Our findings demonstrated significant differences between the chemical markers found in adult worms before and after praziquantel exposure, especially in phospholipids, which were predominantly identified as chemical markers in all samples. Results also indicate that distinct molecular pathways in both male and female worms could be differentially affected by praziquantel treatment. These data shine new light on the mechanism of action of praziquantel, taking a further step towards its full understanding. [ABSTRACT FROM AUTHOR]

Plant biomass has been suggested as an alternative to produce bioethanol. The recalcitrance of plant biomass to convert cellulose into simpler carbohydrates used in the fermentation process is partially due to lignin, but the standard methods used to analyze lignin composition frequently use toxic solvents and are laborious and time-consuming. MS imaging was used to study lignin in Eucalyptus, since this genus is the main source of cellulose in the world. Hand-cut sections of stems of two Eucalyptus species were covered with silica and directly analyzed by matrix-assisted laser sesorption ionization (MALDI)-imaging mass spectrometry (MS). Information available in the literature about soluble lignin subunits and structures were used to trace their distribution in the sections and using a software image a relative quantification could be made. Matrixes routinely used in MALDI-im aging analysis are not satisfactory to analyze plant material and were efficiently substituted by thin layer chromatography (TLC) grade silica. A total of 22 compounds were detected and relatively quantified. It was also possible to establish a proportion between syringyl and guaiacyl monolignols, characteristic for each species. Because of the simple way that samples are prepared, the MALDI-imaging approach presented here can replace, in routine analysis, complex and laborious MS methods in the study of lignin composition. [ABSTRACT FROM AUTHOR]

[Display omitted] • This research proposes the development of a platform for tomato quality monitoring. • Decision tree algorithm was used to analyze raw spectral data and propose biomarkers. • Features were composed of paired biomarkers to provide robustness to the method. • Metrics were 92% accuracy, 94% sensitivity, 90% specificity and 91% precision. • Biomarkers proposed evidenced use of agrochemicals and presence of organic compounds. Food safety and quality assessment mechanisms are unmet needs that industries and countries have been continuously facing in recent years. Our study aimed at developing a platform using Machine Learning algorithms to analyze Mass Spectrometry data for classification of tomatoes on organic and non-organic. Tomato samples were analyzed using silica gel plates and direct-infusion electrospray-ionization mass spectrometry technique. Decision Tree algorithm was tailored for data analysis. This model achieved 92% accuracy, 94% sensitivity and 90% precision in determining to which group each fruit belonged. Potential biomarkers evidenced differences in treatment and production for each group. [ABSTRACT FROM AUTHOR]

Candidiasis is the most common fungal infection affecting hospitalized patients, especially immunocompromised and critical patients. Limitations regarding the assertive diagnosis of both Candidemia and Candidiasis not only impairs the introduction of effective treatments but also lays a heavy financial burden over the health system. Furthermore, it is still challenging to ascertain whether diagnostic methods are accurate and whether treatment is effective for patients with Candidemia. These constraints come from the uncertainty of the pathophysiological mechanism by which the pathogen establishes the opportunistic infection. Additionally, it is the reason why some patients present positive blood culture results, and others do not, and why it is very difficult during clinical routines to prove Candidemia or invasive candidiasis. Taking into account the current situation, this contribution proposes two markers that may help to understand the mechanisms of infection by the pathogen: Leukotriene F4 and 5,6-dihydroxy-eicosatetraenoic. These two lipids putatively modulate the host's immune response, and the initial data presented in this contribution suggest that these lipids allow the opportunistic infection to be installed. The study was carried out using an omics-based platform using direct-infusion high-resolution mass spectrometry and allied with bioinformatics tools to provide accurate and reliable results for biomarker candidates screening. Image 1 • An expeditious method for the direct infusion analysis of patient samples. • Marker in most likely patients to develop Candida spp. infection. • Direct infusion analysis is useful for giving quick and easy prognoses to the attending physician. [ABSTRACT FROM AUTHOR]

Yeasts are able to reduce the levels of ochratoxin A in fermentative processes; and, through their enzymatic complex, these micro-organisms are also capable of forming modified mycotoxins. These mycotoxins are often underreported, and may increase health risks after ingestion of contaminated food. In this sense, this study aims to evaluate whether the presence of ochratoxin A influences yeast growth kinetic parameters and to elucidate the formation of modified ochratoxin by Saccharomyces cerevisiae strains during fermentation. Three S. cerevisiae strains (12 M, 01 PP, 41 PP) were exposed to OTA at the concentrations of 10, 20 and 30 μg/L. The Baranyi model was fitted to the growth data (Log CFU/mL), and the identification of modified ochratoxins was performed through High Resolution Mass Spectrometry. The presence of ochratoxin A did not influence the growth of S. cerevisiae strains. Four pathways were proposed for the metabolization of OTA: dechlorination, hydrolysis, hydroxylation, and conjugation. Among the elected targets, the following were identified: ochratoxin α, ochratoxin β, ochratoxin α methyl ester, ochratoxin B methyl ester, ethylamide ochratoxin A, ochratoxin C, hydroxy-ochratoxin A, hydroxy-ochratoxin A methyl ester, and ochratoxin A cellobiose ester. These derivatives formed from yeast metabolism may contribute to the occurrence of underreporting levels of total mycotoxin in fermented products. Image 1 • Saccharomyces cerevisiae can modify ochratoxin A by hydrolysis and conjugation. • The growth of Saccharomyces cerevisiae was not affected by ochratoxin A. • There is a growth variation among Saccharomyces cerevisiae strains. [ABSTRACT FROM AUTHOR]