Hydrogen Bonding between Metal‐Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies

The hydrogen bonding of noncoordinated water molecules to each other and to water molecules that are coordinated to metal‐ion complexes has been investigated by means of a search of the Cambridge Structural Database (CSD) and through quantum chemical calculations. Tetrahedral and octahedral complexes that were both charged and neutral were studied. A general conclusion is that hydrogen bonds between noncoordinated water and coordinated water are much stronger than those between noncoordinated waters, whereas hydrogen bonds of water molecule in tetrahedral complexes are stronger than in octahedral complexes. We examined the possibility of correlating the computed interaction energies with the most positive electrostatic potentials on the interacting hydrogen atoms prior to interaction and obtained very good correlation. This study illustrates the fact that electrostatic potentials computed for ground‐state molecules, prior to interaction, can provide considerable insight into the interactions.     

Detection of protein deposits using NIR spectroscopy

The aim of this study was to determine if it is possible to distinguish between the groups of spoiled and unspoiled soft contact lenses using near-infrared spectroscopy and new analytical approach – Aquaphotomics. Using the principal component analysis, it was established that the absorbance spectra of worn and new contact lenses are differed at water absorption band related to hydration of proteins. Detection of proteins thus was performed indirectly by using vibrations of water molecules. This exploratory study showed that near-infrared spectroscopy and Aquaphotomics have potential for non-invasive, chemical-free detection of protein deposits on hydrated soft contact lenses.     

Phenolic natural products of the wines obtained from three new Merlot clone candidates

This work aimed to evaluate the total contents of polyphenolics (the Ribereau-Gayon–Maurié procedure), anthocyanins (using pH differential method) and tannins (the Nègre procedure) as well as the content of phenolic acids (using UPLC/MS chromatography), respectively of the wines obtained from three new Merlot clone candidates in the perennial clonal selection. The aforementioned chemical parameters were determined in the samples covering the period 2009–2012. In comparison both with the standard Merlot wine (mother vine) and the wines obtained from other two clone candidates, the Merlot wine of the clone candidate No. 022 was found to have the highest total content of all three examined components 1.89 ± 0.05 g/L (polyphenolics), 185.59 ± 5.00 mg/L (anthocyanins) and 1.11 ± 0.03 g/L (tannins), as well as six phenolic acids including gallic acid (25.49 ± 0.27 mg/L). These findings are in good agreement with the observed trend for the viticultural parameters indicating the clone candidate No. 022 as more promising than mother.     

Nonaqueous CE using contactless conductivity detection and ionic liquids as BGEs in ACN

N,N'-Alkylmethylimidazolium cations have been separated in NACE when one of the N,N'-dialkylimidazolium salts (ionic liquids (ILs)) was used as an electrolyte additive to the organic solvent separation medium. The separated species were 1-methyl-, 1-ethyl-, 1-butyl-, 1-octyl-, 1-decyl-3-methylimidazolium and N-butyl-3-methylpyridinium cations and BGE composed of 1-ethyl-3-methylimidazolium ethylsulfate or 1-butyl-3-methylimidazolium trifluoroacetate [BMIm][FAcO] (A6; B2) diluted in ACN. It was demonstrated that contactless conductivity detection (CCD) may be applied to monitoring the separation process in nonaqueous separation media, allowing to use the UV light-absorbing imidazolium-based electrolyte additives. There could be marked three concentration regions of added ILs; at first ionic strength of BGE below 1-2 mM, and then the actual electrophoretic mobility of analytes rises from 0. At concentrations above 1-2 mM, the added IL facilitated separation. In concentration region of 1-20 mM, the actual electrophoretic mobility of analyzed imidazolium cations was increasing with decrease in separation medium ionic strength. At higher concentrations of BGE (above 30 mM), the conductivity of the separation media became too high for this detector. Some organic dyes were also successfully separated and detected by contactless conductivity detector in a 20 mM A6 separation electrolyte in ACN.     

A simple,convenient and expeditious approach to cineol

A convenient two‐step protocol preparation of cineol (1‐isopropyl‐4‐methyl‐7‐oxabicyclo[2,2,1]heptane) from α‐terpineol (p‐menth‐1‐en‐8‐ol) is reported. The phenylselenoetherification of α‐terpineol with PhSeX (X = Cl, Br, I) as a key step is described. α‐Terpineol reacts with PhSeX to form the corresponding phenylselenoether in short reaction time and in quantitative yield. A subsequent reduction with Bu₃SnH to cineol proceeds in high yield (98%) © 2004 Wiley Periodicals, Inc. Heteroatom Chem 15:468–470, 2004; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20044     

Whether the Support Region of Three-Bit Uniform Quantizer Has a Strong Impact on Post-Training Quantization for MNIST Dataset?

Driven by the need for the compression of weights in neural networks (NNs), which is especially beneficial for edge devices with a constrained resource, and by the need to utilize the simplest possible quantization model, in this paper, we study the performance of three-bit post-training uniform quantization. The goal is to put various choices of the key parameter of the quantizer in question (support region threshold) in one place and provide a detailed overview of this choice’s impact on the performance of post-training quantization for the MNIST dataset. Specifically, we analyze whether it is possible to preserve the accuracy of the two NN models (MLP and CNN) to a great extent with the very simple three-bit uniform quantizer, regardless of the choice of the key parameter. Moreover, our goal is to answer the question of whether it is of the utmost importance in post-training three-bit uniform quantization, as it is in quantization, to determine the optimal support region threshold value of the quantizer to achieve some predefined accuracy of the quantized neural network (QNN). The results show that the choice of the support region threshold value of the three-bit uniform quantizer does not have such a strong impact on the accuracy of the QNNs, which is not the case with two-bit uniform post-training quantization, when applied in MLP for the same classification task. Accordingly, one can anticipate that due to this special property, the post-training quantization model in question can be greatly exploited.     

Application of Rouche’s theorem for MP filter design

The method for the minimum-phase (MP) finite impulse response (FIR) filter design, based on Rouche’s theorem from complex analysis is presented here. The filter is designed directly from a given specification. The method uses the cosine filters and the sharpening technique resulting in a multiplierless filter.