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.

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.

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).

Automatic soft independent modeling for class analogies.

Soft independent modeling of class analogy (SIMCA) is an important method for authentication. The key parameters for SIMCA, the number of principal components and the decision threshold, determine the model's performance. In this report, a self-optimizing SIMCA that automatically determines these two parameters is devised and referred to as automatic SIMCA (aSIMCA).

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).

A New Quantification Method Using Electrochemical Mass Spectrometry.

Mass spectrometry-based quantification method has advanced rapidly. In general, the methods for accurate quantification rely on the use of authentic target compounds or isotope-labeled compounds as standards, which might be not available or difficult to synthesize. To tackle this grand challenge, this paper presents a novel approach, based on electrochemistry (EC) combined with mass spectrometry (MS).

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.

Kinetic Model under Light-Limited Condition for Photoinitiated Thiol-Ene Coupling Reactions.

Thiol-ene click chemistry has become a powerful paradigm in synthesis, materials science, and surface modification in the past decade. In the photoinitiated thiol-ene reaction, an induction period is often observed before the major change in its kinetic curve, for which a possible mechanism is proposed in this report. Briefly, light soaking generates radicals following the zeroth-order reaction kinetics.

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).

Probing specific ligand-protein interactions by native-denatured exchange mass spectrometry.

Probing ligand-target protein interactions provides essential information for deep understanding of biochemical machinery and design of drug screening assays. Native electrospray ionization-mass spectrometry (ESI-MS) is promising for direct analysis of ligand-protein complexes. However, it lacks the ability to distinguish between specific and non-specific ligand-protein interactions, and to further recognize the specifically bound proteins as drug target candidates, which remains as a major challenge in the field of drug developments by far.

Enhancing Sensitivity of Liquid Chromatography-Mass Spectrometry of Peptides and Proteins Using Supercharging Agents.

Trifluoroacetic acid (TFA) is often used as a mobile phase modifier to enhance reversed phase chromatographic performance. TFA adjusts solution pH and is an ion-pairing agent, but it is not typically suitable for electrospray ionization-mass spectrometry (ESI-MS) and liquid chromatography/MS (LC/MS) because of its significant signal suppression. Supercharging agents elevate peptide and protein charge states in ESI, increasing tandem MS (MS/MS) efficiency.

Application of Ultra-Centrifugation and Bench-Top F NMR for Measuring Drug Phase Partitioning for the Ophthalmic Oil-in-Water Emulsion Products.

Generic drug products are expected to have the same active pharmaceutical ingredient (API) (Q1) with the same content (Q2) and microstructure arrangement (Q3) as the innovator product. In complex oil-in-water emulsion drugs, the hydrophobic API is mainly formulated in oil droplets stabilized by surfactant and micelles composed of extra surfactant molecules. The API phase partition in oil and water (mainly micelle) is a critical quality attribute (CQA) of emulsion product in demonstrating physicochemical equivalence using difluprednate (DFPN) emulsion product Durezol® as a model, we developed a novel low-field benchtop NMR method to demonstrate its applicability in measuring DFPN phase partition for ophthalmic oil-in-water emulsion products.

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.

Direct Evidence for the Origin of Bis-Gold Intermediates: Probing Gold Catalysis with Mass Spectrometry.

Gold-catalyzed alkyne hydration was studied by using in situ reacting mass spectrometry (MS) technology. By monitoring the reaction process in solution under different conditions (regular and very diluted catalyst concentrations, different pH values) and examining the reaction occurrence in the early reaction stage (1-2 ms after mixing) with MS, we collected a series of experimental evidence to support that the bis-gold complex is a potential key reaction intermediate. Furthermore, both experimental and computational studies confirmed that the σ,π-bis-gold complexes are not active intermediates toward nucleophilic addition.

Atmospheric pressure neutral reionization mass spectrometry for structural analysis.

Ion dissociation is the usual basis for tandem MS analysis but a significant limitation is that only charged fragments from ion dissociation events are detected while neutral fragments are simply lost. This study reports our continued effort to solve this problem by developing atmospheric pressure neutral reionization mass spectrometry (APNR). In APNR, analyte ions are thermally dissociated (atmospheric pressure thermal dissociation, APTD) followed by soft reionization using electrosonic spray ionization (ESSI).

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.

Online Monitoring of Enzymatic Reactions Using Time-Resolved Desorption Electrospray Ionization Mass Spectrometry.

Electrospray ionization mass spectrometry (ESI-MS) is powerful for determining enzymatic reaction kinetics because of its soft ionization nature. However, it is limited to use ESI-favored solvents containing volatile buffers (e.g.

Support vector machine classification trees based on fuzzy entropy of classification.

The support vector machine (SVM) is a powerful classifier that has recently been implemented in a classification tree (SVMTreeG). This classifier partitioned the data by finding gaps in the data space. For large and complex datasets, there may be no gaps in the data space confounding this type of classifier.