Contamination levels of per- and polyfluoroalkyl substances (PFAS) in recent North American precipitation events. A review.

Per- and polyfluoroalkyl substances (PFAS), known as forever chemicals, have received international attention over the last two decades for their health risks and environmental persistence. One pathway of human exposure to PFAS is by rainwater. This review aims to analyze current studies of legacy and emerging PFAS contamination levels in rainwater in North America.

Advances in Activity/Property Prediction from Chemical Structures.

Recent technological advancement in AI modeling of molecular property databases has significantly expanded the opportunities for drug design and development. Quantitative structure-activity relationships (QSARs) are shown to provide more accurate predictions with regards to biological activity as well as toxicological assessment. By using a combination of in-silico models or by combining disparate structure-activity databases, researchers have been able to improve accuracy for a variety of drug discovery and analysis methods, generating viable compounds, which in certain cases, can be synthesized and further studied in vitro to find candidates for potential development.

Development of a Metabolite Ratio Rule-Based Method for Automated Metabolite Profiling and Species Differentiation of Four Major Cinnamon Species.

A metabolomic ratio rule-based classification method was developed and programmed for automated metabolite profiling and differentiation of four major cinnamon species using ultra-high-performance liquid chromatography-high-resolution mass spectrometry (UHPLC-HRMS). The computational program identifies key cinnamon metabolites, including proanthocyanidins, cinnamaldehyde, and coumarin, from test samples through LC-MS data processing and assigns cinnamon species by critical metabolite ratios using a stepwise classification strategy. Further, 100% classification accuracy was achieved on the training sample set through critical ratio optimization, and over 95% accuracy was achieved on the validation sample set.

Electrospray Ionization Ion Mobility Mass Spectrometry.

Electrospray ionization ion mobility mass spectrometry (ESI-IMS-MS) is a rapidly progressing analytical technique for the examination of complex compounds in the gas phase. ESI-IMS-MS separates isomers, provides structural information, and quantitatively identifies peptides, lipids, carbohydrates, polymers, and metabolites in biological samples. ESI-IMS-MS has pharmaceutical, environmental, and manufacturing applications quickly characterizing drugs, petroleum products, and metal macromolecules.

Analysis of Wine and Its Use in Tracing the Origin of Grape Cultivation.

The concentrations of elemental and volatile components in wine and the effect of biological, meteorological, and anthropogenic factors on their levels are important for authentication and quality assurance. Sample preparation for atomic absorption and inductively coupled plasma spectrometries for elemental analysis as well as chromatographic and electronic nose (EN) analytical methods for volatile compounds are reviewed. The International Organization of Vine and Wine (OIV) and countries that produce and import wine developed methods and set limits on metal abundance to ensure that all metal concentrations are well below toxic threshold limits.

Study on Human Urinary Metabolic Profiles after Consumption of Kale and Daikon Radish using a High-resolution Mass Spectrometry-Based Non-targeted and Targeted Metabolomic Approach.

In the present study, urine samples were collected from healthy human volunteers to determine the metabolic fates of phenolic compounds and glucosinolates after a single meal of kale and daikon radish. The major glucosinolates and phenolic compounds in kale and daikon radish were measured. The urinary metabolome after feeding at different time periods was investigated.

A Techno-economic Analysis for Integrating an Electrochemical Reactor into a Lignocellulosic Biorefinery for Production of Industrial Chemicals and Hydrogen.

In this study, we present a techno-economic analysis for integrating an electrochemical reactor into a lignocellulosic biorefinery for the purpose of converting biorefinery lignin to higher-value industrial chemicals with co-generation of hydrogen. We consider how the electrochemical reactor impacts the manufacturing costs for producing biofuel and determine a break-even value for the lignin oxidation product stream, which is the minimum lignin conversion product stream value that renders the cost to produce biofuel the same as in the typical biorefinery concept. We conclude that at low extents of lignin conversion, the break-even product stream value is likely too high for the process to be feasible.

Metabolomic profiling and comparison of major cinnamon species using UHPLC-HRMS.

The metabolomic profiles of four major species of cinnamon (Cinnamomum verum, C. burmannii, C. loureiroi, and C.

Analysis of Phenolic Compositions in Cranberry Dietary Supplements using UHPLC-HRMS.

The potential human health benefits of American cranberry ( Ait.) leads to the popularity of its dietary supplements in the U.S.

Quantitative analysis of proanthocyanidins in cocoa using cysteamine-induced thiolysis and reversed-phase UPLC.

The thiolysis of B-type proanthocyanidins in cocoa by cysteamine was evaluated and optimized for its application in cocoa proanthocyanidin quantification. Four thiolysis products consisting of epicatechin, catechin, and their thioethers formed with cysteamine were separated and characterized by reversed-phase UPLC with photo diode array (PDA) detection and high-resolution mass spectrometry (HRMS). A thiolysis time of 20 min under 60 °C temperature was determined as the optimal condition for cocoa proanthocyanidin depolymerization.

Electrostatic repulsion strategy for high-sensitive and selective determination of dopamine in the presence of uric acid and ascorbic acid.

In this work, poly(sodium 4-styrenesulfonate)-functionalized three-dimensional graphene (PFSG) composites were realized via a facile and green strategy. The nanocomposite was characterized by scanning electron microscopy, ultraviolet and visible spectroscopy, X-ray photoelectron spectroscopy, and electrochemical method. An electroanalytical sensor of dopamine (DA) with high sensitivity and selectivity was fabricated based on PFSG modified glassy carbon electrode (GCE).

Pipeline for High-Throughput Modeling of Marijuana and Hemp Extracts.

Authentication of products is important for assuring the quality of manufacturing, with the increasing consumption and regulation. In this report, a two-stage pipeline was developed for high-throughput screening and chemotyping the spectra from two sets of botanical extracts from the genus. The first set contains different marijuana samples with higher concentrations of tetrahydrocannabinol (THC).

A highly selective and sensitive electrochemical sensor for tryptophan based on the excellent surface adsorption and electrochemical properties of PSS functionalized graphene.

A new green method for the synthesis of poly(sodium 4-styrenesulfonate) functionalized graphene (PSS-graphene) in aqueous solution was realized by using graphene oxide nanosheets (GO) functionalized with PSS and ascorbic acid (AA) as an reducing agent. Various techniques, including Fourier transform infrared spectroscopy, X-ray diffraction, scanning electron microscopy and electrochemistry have been utilized to characterize the as-made nanocomposites. The PSS-graphene was used as a modifier to fabricate an electrochemical sensor of tryptophan (Trp).

Noninteger Root Transformations for Preprocessing Nanoelectrospray Ionization High-Resolution Mass Spectra for the Classification of Cannabis.

Typically, for measurements with a high dynamic range, the range is reduced by using the square root transform. By using noninteger roots coupled with systematic experimental design, improvements to the measurements may be obtained. The effect of using noninteger root transformation was evaluated using high-resolution mass spectrometry (HRMS) combined with nanoelectrospray ionization (Nano-ESI) to differentiate 23 samples of Cannabis.

Nontargeted Metabolomic Study on Variation of Phenolics in Different Cranberry Cultivars Using UPLC-IM - HRMS.

The metabolomic profiles of American cranberry ( Vaccinium macrocarpon) fruits and their variation among 10 diverse cultivars were investigated by ultraperformance liquid chromatography ion-mobility high-resolution mass spectrometry (UPLC-IM - HRMS). Over 80 metabolites, belonging to various phenolic compound groups, were putatively characterized. An HRMS data matrix consisting of 4778 unique ions across the 10 cultivars was built and analyzed by orthogonal projections to latent structures discriminant analysis (OPLS-DA).

Feature expansion by a continuous restricted Boltzmann machine for near-infrared spectrometric calibration.

A modified algorithm for training a restricted Boltzmann machine (RBM) has been devised and demonstrated for improving the results for partial least squares (PLS) calibration of wheat and meat by near-infrared (NIR) spectroscopy. In all cases, the PLS calibrations improved by using the abstract features generated from the RBM so long as the nonlinear mapping increased the dimensionality. The evaluations were validated using bootstrapped Latin partitions (BLPs) with 5 bootstraps and 3-Latin partitions which proved useful because of the statistical learning and random initial conditions of the RBM networks.

An ultrasensitive chemiluminescence immunoassay for fumonisin B detection in cereals based on gold-coated magnetic nanoparticles.

Background: In the present study, a novel highly sensitive magnetic enzyme chemiluminescence immunoassay (MECLIA) was developed to detect fumonisin B (FB ) in cereal samples. The gold-coated magnetic nanoparticles (Fe O @Au, GoldMag) were used as solid phase carrier to develop a competitive CLIA for detecting FB , in which FB in samples would compete with FB -ovalbumin coated on the surface of Fe O @Au nanoparticles for binding with FB antibodies. Successively, horseradish peroxidase labeled goat anti-rabbit IgG (HRP-IgG) was conjugated with FB antibodies on the microplate.

Effect of preprocessing high-resolution mass spectra on the pattern recognition of Cannabis, hemp, and liquor.

High-resolution mass spectrometry (HRMS) combined with pattern recognition was used to discriminate among twenty-five Cannabis samples, twenty hemp samples, and eight liquor samples. The effects of preprocessing on multivariate data analysis were evaluated for Orbitrap high-resolution mass spectra. Different root transformations were evaluated with respect to the bin width and the average classification rates.

Differentiation of Bovine, Porcine, and Fish Gelatins by Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy (ATR-FTIRS) Coupled with Pattern Recognition.

Bovine, porcine, and fish gelatins have been differentiated based on their spectra collected by attenuated total reflectance FTIR spectroscopy (ATR-FTIRS) coupled with pattern recognition. Three tree-based classification methods, a fuzzy rule-building expert system (FuRES), support vector machine classification trees (SVMTreeG and SVMTreeH), and one reference model, super partial least-squares discriminant analysis (sPLS-DA), were evaluated with and without two preprocessing techniques, namely standard normal variate (SNV) and principal component orthogonal signal correction (PC-OSC). Validation of these methods was obtained with 95% confidence intervals with 10 bootstraps and 4 Latin partitions (10:4).

Multiple Versus Single Set Validation of Multivariate Models to Avoid Mistakes.

Validation of multivariate models is of current importance for a wide range of chemical applications. Although important, it is neglected. The common practice is to use a single external validation set for evaluation.

Comparative Study of NMR Spectral Profiling for the Characterization and Authentication of .

For the authentication of botanical materials, it is difficult to obtain representative reference materials because botanicals vary significantly with respect to cultivation conditions. Chemical profiling of plant extracts or spectral fingerprinting can differentiate botanicals and group them by their chemical profiles. NMR spectroscopy yields a powerful and useful method for profiling plant extracts.

New peptide inhibitors modulate the self-assembly of islet amyloid polypeptide residues 11-20 in vitro.

The structural transition and misfolding of human islet amyloid polypeptide may cause a common metabolic disease Type 2 diabetes mellitus. Seventeen peptides have been synthesized, possessing different lengths, compositions, and peptide conformation. In this study, the mechanism of these peptides on inhibiting the formation of hIAPP amyloid fibrils was investigated using a conventional ThT fluorescence assay and microscale thermophoresis.

Prediction of total antioxidant activity of Prunella L. species by automatic partial least square regression applied to 2-way liquid chromatographic UV spectral images.

Four different data representations were evaluated for the determination of the total antioxidant activities of four different Prunella L. species, which are Prunella vulgaris, Prunella grandiflora, Prunella laciniata, and Prunella orientalis Bornm. Three different antioxidant assays, 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABST), 2,2-diphenyl-1-picrylhydrazyl (DPPH), and Folin-Ciocalteu (FC) reagent measured the total antioxidant activity and phenolic content of the four Prunella L.