TRAFFICVIS: Visualizing Organized Activity and Spatio-Temporal Patterns for Detecting and Labeling Human Trafficking.

Law enforcement and domain experts can detect human trafficking (HT) in online escort websites by analyzing suspicious clusters of connected ads. How can we explain clustering results intuitively and interactively, visualizing potential evidence for experts to analyze? We present TRAFFICVIS, the first interface for cluster-level HT detection and labeling. Developed through months of participatory design with domain experts, TRAFFICVIS provides coordinated views in conjunction with carefully chosen backend algorithms to effectively show spatio-temporal and text patterns to a wide variety of anti-HT stakeholders.

Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional Theory.

Crystal lattice energy is a key property affecting the ease of processing pharmaceutical materials during manufacturing, as well as product performance. We present an extensive comparison of 324 force-field protocols for calculating the lattice energies of single component, organic molecular crystals (further restricted to ' less than or equal to one), corresponding to a wide variety of force-fields (DREIDING, Universal, CVFF, PCFF, COMPASS, COMPASSII), optimization routines, and other variations, which could be implemented as part of an automated workflow using the industry standard Materials Studio software. All calculations were validated using a large new dataset (SUB-BIG), which we make publicly available.

Involving medical students in service improvement: evaluation of a student-led, extracurricular, multidisciplinary quality improvement initiative.

Background: Quality improvement (QI) is considered a duty of every doctor and, as such, it is fundamental that medical schools nurture QI skills of medical students. At a London medical school, a novel initiative was designed to involve medical students in QI. Such novel aspects include its student leadership, multidisciplinary approach and extra-curricular nature.

Development and Feasibility of a Porcine Model of Amlodipine Toxicity.

Introduction: Toxicity related to calcium-channel blockers remains a significant cause of morbidity and mortality. Amlodipine-induced shock is unique in that its mechanism of action is thought to occur in part via the release of nitric oxide (NO) in the peripheral vasculature. Specific therapeutic interventions, including methylene blue (an NO scavenger), have been suggested, but efficacy studies are severely limited.

A Perfluorinated Carboxylic Sulfuric Anhydride: Microwave and Computational Studies of CFCOOSOOH.

Trifluoroacetic sulfuric anhydride (CFCOOSOOH, TFASA) and its deuterated isotopologue have been observed by pulsed-nozzle Fourier transform microwave spectroscopy. TFASA was generated in situ in a supersonic expansion from the reaction of CFCOOH or CFCOOD with SO. The spectrum, which was notably weaker than those of previously studied carboxylic sulfuric anhydrides, is that of a simple asymmetric rotor with no evidence of internal rotation of the CF group.

Hydration of an Acid Anhydride: The Water Complex of Acetic Sulfuric Anhydride.

The complex formed from acetic sulfuric anhydride (CHCOOSOOH, ASA) and water has been observed by pulsed nozzle Fourier transform microwave spectroscopy. ASA was formed in situ in the supersonic jet via the reaction of SO and CHCOOH, and subsequently complexed with water using a concentric, dual injection needle that allows reagents to be introduced at different points along the expansion axis. Spectroscopic constants for the parent, fully deuterated, and CHCOOSOOH species are reported.

The difficulty of predicting clinical outcome after intended submaximal resection of large vestibular Schwannomas.

Introduction: Intended subtotal resection of large vestibular schwannomas (T4a and b according to the Hannover classification system) has been shown to be safe and, in combination with stereotactic radiosurgery, might enable sufficient tumor control. However, risk factors for postoperative neurological deterioration in these surgically challenging lesions are largely unknown.

Methods: Pre- and postoperative symptoms, clinical and radiological data of patients who underwent intended subtotal resection for vestibular schwannoma in our department between 2010 and 2014 were reviewed.

Observation of Two Conformers of Acrylic Sulfuric Anhydride by Microwave Spectroscopy.

The rotational spectrum of acrylic sulfuric anhydride (CH═CHCOOSOOH, AcrSA) has been observed using pulsed-nozzle Fourier transform microwave spectroscopy. The species was produced from the reaction between acrylic acid and sulfur trioxide in a supersonic jet. Spectroscopic constants are reported for both the s-cis- and s-trans-AcrSA conformers of the parent and monodeuterated (OD) isotopologues.

Facile Formation of Acetic Sulfuric Anhydride: Microwave Spectrum, Internal Rotation, and Theoretical Calculations.

Acetic sulfuric anhydride, CHCOOSOOH, was produced by the reaction of SO and CHCOOH in a supersonic jet. Four isotopologues were observed by microwave spectroscopy. Spectra of both A and E internal rotor states were observed and analyzed, yielding a value of 241.

Multidimensional Large Amplitude Dynamics in the Pyridine-Water Complex.

Aqueous pyridine plays an important role in a variety of catalytic processes aimed at harnessing solar energy. In this work, the pyridine-water interaction is studied by microwave spectroscopy and density functional theory calculations. Water forms a hydrogen bond to the nitrogen with the oxygen tilted slightly toward either of the ortho-hydrogens of the pyridine, and a tunneling motion involving in-plane rocking of the water interconverts the resulting equivalent structures.

Absolute protein quantification of the yeast chaperome under conditions of heat shock.

Chaperones are fundamental to regulating the heat shock response, mediating protein recovery from thermal-induced misfolding and aggregation. Using the QconCAT strategy and selected reaction monitoring (SRM) for absolute protein quantification, we have determined copy per cell values for 49 key chaperones in Saccharomyces cerevisiae under conditions of normal growth and heat shock. This work extends a previous chemostat quantification study by including up to five Q-peptides per protein to improve confidence in protein quantification.

The Trimethylamine-Formic Acid Complex: Microwave Characterization of a Prototype for Potential Precursors to Atmospheric Aerosol.

The reactions of amines and carboxylic acids have recently received attention for their possible role in the formation of atmospheric aerosol. Here, we report a microwave study of the trimethylamine-formic acid hydrogen-bonded complex, a simple prototype in which to study amine-carboxylic acid interactions. Spectra of three isotopologues of the system have been observed using a tandem cavity and chirped-pulse Fourier transform microwave spectrometer.

Intramolecular competition between n-pair and π-pair hydrogen bonding: Microwave spectrum and internal dynamics of the pyridine-acetylene hydrogen-bonded complex.

a-type rotational spectra of the hydrogen-bonded complex formed from pyridine and acetylene are reported. Rotational and (14)N hyperfine constants indicate that the complex is planar with an acetylenic hydrogen directed toward the nitrogen. However, unlike the complexes of pyridine with HCl and HBr, the acetylene moiety in HCCH-NC5H5 does not lie along the symmetry axis of the nitrogen lone pair, but rather, forms an average angle of 46° with the C2 axis of the pyridine.

SULFUR CHEMISTRY. Gas phase observation and microwave spectroscopic characterization of formic sulfuric anhydride.

We report the observation of a covalently bound species, formic sulfuric anhydride (FSA), that is produced from formic acid and sulfur trioxide under supersonic jet conditions. FSA has been structurally characterized by means of microwave spectroscopy and further investigated by using density functional theory and ab initio calculations. Theory indicates that a π2 + π2 + σ2 cycloaddition reaction between SO3 and HCOOH is a plausible pathway to FSA formation and that such a mechanism would be effectively barrierless.

3D-printed slit nozzles for Fourier transform microwave spectroscopy.

3D printing is a new technology whose applications are only beginning to be explored. In this report, we describe the application of 3D printing to the design and construction of supersonic nozzles. Nozzles can be created for $0.

The formic acid-nitric acid complex: microwave spectrum, structure, and proton transfer.

Rotational spectra are reported for seven isotopologues of the complex HCOOH-HNO3 in a supersonic jet. The system is planar and bound by a pair of hydrogen bonds, much like the more widely studied carboxylic acid dimers. Double proton exchange interconverts the system between a pair of equivalent structures, as revealed by a splitting of the a-type spectrum that disappears when one of the hydrogen bonding protons is replaced by deuterium.

Effects of a remote binding partner on the electric field and electric field gradient at an atom in a weakly bound trimer.

Microwave spectra are reported for the C3v symmetric complexes Kr-SO3 and Kr-SO3-CO. The S-C distance in the trimer, 2.871(9) Å, is the same as that previously determined for SO3-CO to within the estimated uncertainties.

Selective and non-selective metalloproteinase inhibitors reduce IL-1-induced cartilage degradation and loss of mechanical properties.

Articular cartilage undergoes matrix degradation and loss of mechanical properties when stimulated with proinflammatory cytokines such as interleukin-1 (IL-1). Aggrecanases and matrix metalloproteinases (MMPs) are thought to be principal downstream effectors of cytokine-induced matrix catabolism, and aggrecanase- or MMP-selective inhibitors reduce or block matrix destruction in several model systems. The objective of this study was to use metalloproteinase inhibitors to perturb IL-1-induced matrix catabolism in bovine cartilage explants and examine their effects on changes in tissue compression and shear properties.