Combined Urinary Biomarkers to Assess Coffee Intake Using Untargeted Metabolomics: Discovery in Three Pilot Human Intervention Studies and Validation in Cross-Sectional Studies.

Coffee is a widely consumed beverage worldwide and has a high content of chlorogenic acids, polyphenols, methylxanthines, and volatile flavor compounds. Scientific evidence to support the beneficial health effects of coffee is limited, and validated urinary biomarkers of coffee intake are therefore needed. We observed 23 common putative biomarkers of coffee intake in three separate parallel intervention studies by ultra-high-performance liquid chromatography-electrospray ionization-quadrupole time-of-flight-mass spectrometry (UHPLC-ESI-QTOF-MS) and multivariate analyses. Baseline samples from the NU-AGE study were used to confirm and validate 16 of these candidate biomarkers, including their robustness, time response, and dose response. These validated candidate biomarkers are N-methylpyridinium cation, 1-methyl-1H-pyrrole-2-carboxaldehyde, 1H-pyrrole-2-carboxaldehyde sulfate, 3-piperidinemethanol, furfurylidene-furfurylamine, 2-furoylglycine, N-substituted-5-(aminoethyl) furan-2-carbaldehyde derivative, 3',4'-dihydroxyacetophenone sulfate, caffeine, dihydroxystyrene glucuronide, ferulic acid sulfate, 4-ethylcatechol glucuronide, 3-feruloylquinic acid, 3,4-dihydroxystyrene sulfate, one unknown glucuronide, and one unknown sulfate. Combinations of candidate biomarkers gave a better prediction of coffee consumption than individual biomarkers. The robustness of the combined biomarkers requires additional validation in cohort studies covering other populations.

Auto-deconvolution and molecular networking of gas chromatography-mass spectrometry data.

We engineered a machine learning approach, MSHub, to enable auto-deconvolution of gas chromatography-mass spectrometry (GC-MS) data. We then designed workflows to enable the community to store, process, share, annotate, compare and perform molecular networking of GC-MS data within the Global Natural Product Social (GNPS) Molecular Networking analysis platform. MSHub/GNPS performs auto-deconvolution of compound fragmentation patterns via unsupervised non-negative matrix factorization and quantifies the reproducibility of fragmentation patterns across samples.

Biomonitoring of Polycyclic Aromatic Hydrocarbon Deposition in Greenland Using Historical Moss Herbarium Specimens Shows a Decrease in Pollution During the 20th Century.

Although most point sources of persistent organic pollutants (POPs), including polycyclic aromatic hydrocarbons (PAHs), are at lower latitudes, the Arctic region is contaminated. In particular, PAHs now dominate the POP body burden of the region's marine biota at the lower trophic levels. Greenlandic Inuits have the most elevated levels of POPs in their blood compared to any other population, due to their consumption of seal meat and other marine mammals. PAHs, the by-products of the incomplete combustion of petroleum products, are known carcinogens and have been shown to affect the immune system, reproduction, endocrine functions, and the nervous system. With industrial activities and climate change set to increase local PAH emissions, it is paramount to document changes in atmospheric PAH deposition to further investigate PAH exposure in the region and attribute contaminations to their sources. As a measure of atmospheric pollution, we sampled bryophyte herbarium specimens of three common and widespread species collected in Greenland between the 1920s and 1970s after which time new collections were not available. They were analyzed for 19 PAHs using GC-MS (gas chromatography mass spectrometry). The presence of more low-molecular-weight PAHs than high-molecular-weight PAHs is evidence that the PAH contamination in Greenland is due to long-range transport rather than originating from local sources. The results show peaks in PAH atmospheric deposition in the first part of the 19th century followed by a trend of decrease, which mirror global trends in atmospheric pollution known from those periods. PAHs associated with wood and fossil-fuel combustion decrease in the 1970s coinciding with the disappearance of charcoal pits and foundries in Europe and North America, and a shift away from domestic heating with wood during the 19th century. The results highlight the value of bryophytes as bioindicators to measure PAH atmospheric pollution as well as the unrealized potential of herbaria as historical records of environmental change.

Global medicinal uses of Euphorbia L. (Euphorbiaceae).

ETHNOPHARMACOLOGICAL RELEVANCE: The genus Euphorbia (spurges, Euphorbiaceae) is the third largest genus of flowering plants, with almost 2000 species. Its exceptional diversity of growth forms and near-cosmopolitan distribution have attracted human interest since ancient times. For instance in Australia, topical application of latex of Euphorbia peplus L. is used as a home treatment for skin cancer and actinic keratosis. Its use in Australian folk medicine has inspired the release of the drug Picato® (ingenol mebutate), and further fostered interest in natural products and medicinal uses of Euphorbia in recent years. AIM OF THE STUDY: To provide an indicative overview of medicinal uses of the genus Euphorbia driven by the recent interest in biologically active natural products from Euphorbia in drug discovery. We assess documented medicinal knowledge and value of the genus Euphorbia and the taxonomic distribution of this value. MATERIALS AND METHODS: We undertook an extensive survey of over 260 multidisciplinary publications on the online repository JSTOR using the search term "Euphorbia medicinal". RESULTS: Medicinal uses were identified for >5% of the species in the genus, including descriptions of treatments for a variety of diseases. The most-cited medicinal uses around the world were treatments for digestive system disorders, skin ailments and, especially in the Southern hemisphere, infections. Consensus ratios indicated that the most-valued medicinal uses of Euphorbia species are in the treatment of digestive and respiratory complaints, inflammation and injuries, especially by members of Euphorbia subg. Chamaesyce. CONCLUSIONS: The present study gives a first indicative overview of Euphorbia species used for health and wellbeing around the world. The exceptional diversity of the genus Euphorbia is not only represented by its growth forms but also by its diverse medicinal uses. Our results highlight the importance of research into medicinal uses of Euphorbia species and their importance as a source of natural products. Furthermore the medicinally highly valuable subgenus Chamaesyce was identified as chemically under-investigated, emphasizing the need for further studies investigating the chemical diversity to which the high medicinal value of Euphorbia subg. Chamaesyce can be attributed.