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Blackberry fruit (Rubus spp. L., Rosaceae) is a source of natural antioxidants for cosmetic products due to its abundance of phenolic compounds. The aim of the present study was to characterize blackberry extracts of the cultivars ‘Tupy’, ‘Guarani’, and ‘Xavante’ and to develop niosomes loaded with blackberry extracts for future applications in cosmetic formulations. After fruit collection at the Experimental Central Stations of the Federal University of Parana, Quatro Barras, Brazil, the extracts were solubilized in different solvents. The choice of extraction solvent and blackberry cultivar was established by analysis to evaluate the total phenolic content, radical scavenging capacity, and chemical characterization by ultra-performance liquid chromatography couple to quadrupole time-of-flight-mass spectrometry. These tests revealed that fruits of Rubus ‘Xavante’ had the highest potential to be used as an active cosmetic ingredient. Niosomes formulated with the acetone/water extract obtained from the fruit of this cultivar showed both good performance and encapsulation efficiency. The results indicate that this type of niosome can be considered a promising delivery system with the potential to improve skin absorption, in addition to the antioxidant, anti-aging, and UV protective activities of the polyphenol-rich blackberry extracts.

In this study, based on depolymerization solution of commercially available sodium lignosulfonate under mild conditions, an efficient method for the chromatographic separation of lignosulfonate depolymerization products was firstly established. The self-built database contains 18 lignin-based standards and the information on their names, formulas, structures, retention times, fragments, and corresponding MSE data was developed. By searching the online spectral data in a novel informatics database, a total of nine aromatic lignin depolymerization products were identified automatically. Thus, a fast standard protocol for detection and identification of real lignin degradation products was preliminary built.

Tricin, one of the flavones present in edible Poaceae species, was shown to interfere with intestinal inflammatory-related carcinogenesis and suppress metastasis in colon cancer mice models. Those botanical foods and medicinal herbs which contain high content of tricin may be considered as health supplements for colon health. Hence, the present study aimed to identify and quantify the content of tricin in various medicinal herbs, edible botanicals and some agricultural by-products by LC-MS. A list of “top 10 tricin-rich botanicals/medicinal herbs” was built. From the results, the top three high tricin content botanicals are the dried culms of Triticum aestivum (wheat straw), dried culms of Oryza sativa (rice straw) and mature fruits of Imperata cylindrica. Furthermore, a simple, straightforward isolation method has been developed to isolate tricin from wheat straw which achieved 50% isolation rate (percentage yield of 0.05% w/w) with purity of not less than 98%.

Data analysis during UPLC-MS non-targeted metabolomics introduces variation as different manufacturers use specific algorithms for data treatment and this makes untargeted metabolomics an application for the discovery of new biomarkers with low confidence in the reproducibility of the results under the use of different metabolomics platforms. This study compared the ability of two platforms (Agilent UPLC-ESI-QTOF-MS and Waters UPLC-IMS-QTOF-MS) to identify biomarkers in butterhead and romaine lettuce cultivars. Two case studies by different metabolomics platforms: (1) Waters and Agilent datasets processed by the same data pre-processing software (Progenesis QI), and (2) Datasets processed by different data pre-processing software. A higher number of candidate biomarkers shared between sample groups in case 2 (101) than in case 1 (26) was found. Thirteen metabolites were common to both cases. Romaine lettuce was characterised by phenolic compounds including flavonoids, hydroxycinnamate derivatives, and 9-undecenal, while Butterhead showed sesquiterpene lactones and xanthosine. This study demonstrates that high percentages of the most discriminatory entities can be obtained by using the manufacturers’ embedded pre-processing software and following the recommended processing data guidelines using commercial software to normalise the data matrix.

A novel normal-phase UPLC-QToF MS method was developed for sphingolipids analysis, which was then applied to separate and identify seven classes of sphingolipids in plasma. The time-consuming of this novel method was much shorter than previous 2D LC–MS method, while the sensitivity, repeatability and resolution for sphingolipids analysis were better or comparable. Besides, the differences of lipids in human plasma among diabetes mellitus patients, diabetes mellitus associated with atherosclerosis patients and control subjects were also compared. Finally, 12 sphingolipids species were identified as the amounts of which in diabetes mellitus associated with atherosclerosis patients were significantly higher than them in diabetes mellitus patients (VIP >1.0, p value 1.5). As the isomers of GalCs and GluCs were successfully separated, it was found that five GluCs, rather than GalCs, were included in these 12 potential biomarkers. These results suggest the need to separate GalCs from GluCs, and also indicated that there may be some extra activation pathways of diabetes mellitus associated with atherosclerosis, different from the atherosclerosis pathway and the diabetes mellitus pathway, causing cardiovascular disease.

In Platycodi Radix (root of Platycodon grandiflorum), there are a number of platycosides that consist of a pentacyclic triterpenoid aglycone and two sugar moieties. Due to the pharmacological activities of platycosides, it is critical to assess their contents in PR, and develop an effective method to profile various platycosides is required. In this study, an analytical method based on ultra performance liquid chromatography coupled with quadrupole time-of-flight/mass spectrometry (UPLC-QTOF/MS) with an in-house library was developed and applied to profile various platycosides from four different Platycodi Radix cultivars. As a result, platycosides, including six isomeric pairs, were successfully analyzed in the PRs. In the principal component analysis, several platycosides were represented as main variables to differentiate the four Platycodi Radix cultivars. Their different levels of platycosides were also represented by relative quantification. Finally, this study indicated the proposed method based on the UPLC-QTOF/MS can be an effective tool for identifying the detail characterization of various platycosides in the Platycodi Radix.

Osteonecrosis of the femoral head (ONFH), one of the widespread orthopedic diseases with a decrease in bloodstream to the femoral head, is frequently accompanied by cellular death, trabecula fracture, and collapse of the articular surface. The exactly pathological mechanism of ONFH remains to explore and further identify. The aim was to identify the global urinary metabolic profiling of ONFH and to detect biomarkers of ONFH. Urine samples were collected from 26 ONFH patients and 26 healthy people. Ultra-performance liquid chromatography–quadrupole time of flight tandem mass spectrometry (UPLC-QTOF/MS) in combination with multivariate statistical analysis was developed and performed to identify the global urinary metabolic profiling of ONFH. The urinary metabolic profiling of ONFH group was significantly separated from the control group by multivariate statistical analysis. 33 distinctly differential metabolites were detected between the ONFH patients and healthy people. Sulfate, urea, Deoxycholic acid and PE(14:0/14:1(9Z)) were screened as the potential biomarkers of ONFH. In addition, the up/down-regulation of sulfur metabolism, cysteine and methionine metabolism, glycerophospholipid metabolism, and histidine metabolism were clearly be associated with the ONFH pathogenic progress. Our results suggested that metabolomics could serve as a promising approach for identifying the diagnostic biomarkers and elucidating the pathological mechanism of ONFH.

In this study, an analytical method for the routine determination of nine perfluorinated compounds (PFCs), using ultra performance liquid chromatography coupled to a quadrupole time-of-flight mass spectrometer (UPLC-QTOF-MS), was developed, validated, and used for their assay in surface water and sediments. The method yielded good linearity with a correlation coefficient (R2) ranging between 0.991 and 0.999 for all the compounds investigated. Limits of detection (LOD) ranged between 0.02 and 0.08 ng/l, while the limit of quantification (LOQ) ranged from 0.065 to 0.261 ng/l. Recovery studies were carried out in replicate assays, and percentage recoveries ranged between 56 and 112% for the nine perfluorinated compounds investigated. The method was applied to determine levels of perflurooctanoic acid (PFOA) and PFOS in surface water and sediment samples collected along the Plankenburg River in Stellenbosch, South Africa. Samples were pre-treated, extracted, and cleaned up via offline solid-phase extraction (SPE) procedures, using hydrophilic-lipophilic balance (HLB) C-18 cartridges. Levels of PFOA and PFOS found in surface water ranged between (12.8 ± 4.24 and 62.62 ± 4.86 ng/l) and (

Background Nowadays, Radix Polygoni Multiflori (RPM, Heshouwu in Chinese) from different geographical origins were used in clinic. In order to characterize the chemical profiles of different geographical origins of RPM samples, ultra-high performance liquid chromatography quadrupole time of flight mass spectrometry (UPLC-QTOF/MS) combined with chemometrics (partial least squared discriminant analysis, PLS‑DA) method was applied in the present study. Methods The chromatography, chemical composition and MS information of RPM samples from 18 geographical origins were acquired and profiled by UPLC-QTOF/MS. The chemical markers contributing the differentiation of RPM samples were observed and characterized by supervised PLS‑DA method of chemometrics. Results The chemical composition differences of RPM samples derived from 18 different geographical origins were observed. Nine chemical markers were tentatively identified which could be used as specific chemical markers for the differentiation of geographical RPM samples. Conclusions UPLC-QTOF/MS method coupled with chemometrics analysis has potential to be used for discriminating different geographical TCMs. Results will help to develop strategies for conservation and utilization of RPM samples. Electronic supplementary material The online version of this article (10.1186/s13020-017-0155-8) contains supplementary material, which is available to authorized users.

Storage conditions and duration have a considerable influence on wine quality. Optimum temperature and humidity conditions may improve wine quality through ageing, while incorrect or excessively long storage leads to negative results. In order to evaluate the global effects of storage on red wine composition, 20 Sangiovese wines were stored in two different conditions (cellar or house) for a period of 2 years and analysed every 6 months. Untargeted LC–MS analysis showed various putative markers for the type and length of conservation (i.e. pigments, flavanols, pantothenic acid etc.), while targeted LC–MS confirmed and expanded these results within specific metabolic groups. The results of multivariate analysis showed that wines stored in the cellar changed little even after 2 years of storage, while wines stored in typical domestic conditions (house) developed approximately four times faster, reaching a composition similar to wines stored in the cellar for 2 years after just 6 months. The formation of several monosulfonated flavanols during domestic ageing provided the first evidence in wine of a reaction between wine tannins—both catechins and proanthocyanidins—and the exogenous antioxidant bisulfite. Moreover, ageing in domestic conditions appeared to induce an accelerated decrease in wine pigments, while specifically promoting the formation of pinotin A-like pigments and the hydrolysis of flavonol glycosides.

An untargeted metabolomics approach has been applied to discover and identify exposure markers in urine for nine Nordic meals. A cross-over meal study was carried out in 17 subjects. The meals included a Pie, a Soup and a Barleyotto (pearl barley based risotto), each prepared with three protein sources; meat, fish or vegetarian. Urine samples were collected in different time intervals before and after intake of the test meals, covering a total of 24 h. The samples were analyzed by UPLC-qTOF-MS. Discriminating features for meals and protein sources were selected by use of double cross-validated partial least squares discriminant analysis and two additional validation steps: (1) time-course of excretion and (2) analysis of sensitivity and specificity. In addition, eight meal studies with single foods were carried out to investigate the food sources of the markers. In total 31 potential exposure markers (PEMs) of foods were found for the meals and protein sources. Fifteen of the 31 PEMs were also found in studies with single foods. Ten PEMs were identified or putatively annotated. Among the PEMs were a range of conjugated isothiocyanates from the Brassica oleracea species. Trimethylamine N-oxide was found as a fish marker. Additional unknown PEMs were found for chicory salad, parsley and fava beans, while other PEMs were dependent on the meal matrix rather than individual foods. The study demonstrates that it is possible to find PEMs in 24 h urine samples even when foods are given as part of a complex meal.