Acid–base sensor based on sol–gel encapsulation of bromothymol blue in silica: application for milk spoilage detection

Journal of Sol-Gel Science and Technology - In this work, silica capsules containing bromothymol blue (BTB) were synthesized by a modified Stöber sol–gel method. These silica capsules...     

False Results Caused by Solvent Impurity in Tetrahydrofuran for MALDI TOF MS Analysis of Amines

Tetrahydrofuran (THF) is one of the most frequently used solvents in the MALDI TOF MS analysis of synthetic compounds. However, it should be used with caution because a trace amount of 4-hydroxybutanal (HBA) might be generated and accumulated in THF during storage. Since only a tiny amount of analytes is required in MALDI MS measurements, a trace amount of HBA might have a significant effect on the MS results. It was found that HBA will quickly react with primary and secondary amino compounds, leading to false results about the sample composition with an extra series of ions with additional mass of 70 Da in between. The formation of HBA can be inhibited by butylated hydroxytoluene (BHT) antioxidant. Therefore, when THF is required as the solvent for sample preparation, it is strongly recommended to use a BHT-stabilized one, at least for the analysis of compounds with amino groups.

Blind prediction of HIV integrase binding from the SAMPL4 challenge

Here, we give an overview of the protein-ligand binding portion of the Statistical Assessment of Modeling of Proteins and Ligands 4 (SAMPL4) challenge, which focused on predicting binding of HIV integrase inhibitors in the catalytic core domain. The challenge encompassed three components—a small “virtual screening” challenge, a binding mode prediction component, and a small affinity prediction component. Here, we give summary results and statistics concerning the performance of all submissions at each of these challenges. Virtual screening was particularly challenging here in part because, in contrast to more typical virtual screening test sets, the inactive compounds were tested because they were thought to be likely binders, so only the very top predictions performed significantly better than random. Pose prediction was also quite challenging, in part because inhibitors in the set bind to three different sites, so even identifying the correct binding site was challenging. Still, the best methods managed low root mean squared deviation predictions in many cases. Here, we give an overview of results, highlight some features of methods which worked particularly well, and refer the interested reader to papers in this issue which describe specific submissions for additional details.     

Radial flow velocity profiles of a yield stress fluid between smooth parallel disks

In rock grouting, idealized 2D-radial laminar flow of yield stress fluids (YSF) is a fundamental flow configuration that is used for cement grout spread estimation. A limited amount of works have presented analytical and numerical solutions on the radial velocity profiles between parallel disks. However, to the best of our knowledge, there has been no experimental work that has presented measured velocity profiles for this geometry. In this paper, we present velocity profiles of Carbopol (a simple YSF), measured by pulsed ultrasound velocimetry within a radial flow model. We describe the design of the physical model and then present the measured velocity profiles while highlighting the plug-flow region and slip effects observed for three different apertures and volumetric flow rates. Although the measured velocity profiles exhibited wall slip, there was a reasonably good agreement with the analytical solution. We then discuss the major implications of our work on radial flow.

     

Channel-Supermodular Entropies: Order Theory and an Application to Query Anonymization

This work introduces channel-supermodular entropies, a subset of quasi-concave entropies. Channel-supermodularity is a property shared by some of the most commonly used entropies in the literature, including Arimoto–Rényi conditional entropies (which include Shannon and min-entropy as special cases), k-tries entropies, and guessing entropy. Based on channel-supermodularity, new preorders for channels that strictly include degradedness and inclusion (or Shannon ordering) are defined, and these preorders are shown to provide a sufficient condition for the more-capable and capacity ordering, not only for Shannon entropy but also regarding analogous concepts for other entropy measures. The theory developed is then applied in the context of query anonymization. We introduce a greedy algorithm based on channel-supermodularity for query anonymization and prove its optimality, in terms of information leakage, for all symmetric channel-supermodular entropies.     

Further aspects of the roaming mechanism in formaldehyde dissociation

Recently we reported a novel “roaming” dissociation pathway of formaldehyde in which one of the H atoms strays far from the minimum energy reaction path, explores a broad region of the potential energy surface, then abstracts the remaining H atom to form molecular products, without going near the configuration of the conventional transition state saddle point. The detailed dynamics of the abstraction mechanism and its energy dependence have already been reported. Here, with a combination of experimental and theoretical results, we examine the roaming behavior at the energetic extremes. We show evidence of roaming below the threshold of the radical dissociation channel and consider the implications of this and the possible existence of a transition state for the roaming mechanism. We also show the occurrence of roaming up to 3200 cm⁻¹ above the threshold of the triplet dissociation channel. In addition, we present results affording deeper insight into the dynamics of the roaming mechanism: we show evidence of roaming leading to CO in v = 1, and examine the issue of nuclear spin conservation during dissociation via the roaming mechanism.