Soliton interactions and Yang–Baxter maps for the complex coupled short-pulse equation

The complex coupled short-pulse equation (ccSPE) describes the propagation of ultrashort optical pulses in nonlinear birefringent fibers. The system admits a variety of vector soliton solutions: fundamental solitons, fundamental breathers, composite breathers (generic or nongeneric), as well as so-called self-symmetric composite solitons. In this work, we use the dressing method and the Darboux matrices corresponding to the various types of solitons to investigate soliton interactions in the focusing ccSPE. The study combines refactorization problems on generators of certain rational loop groups, and long-time asymptotics of these generators, as well as the main refactorization theorem for the dressing factors that leads to the Yang–Baxter property for the refactorization map and the vector soliton interactions. Among the results obtained in this paper, we derive explicit formulas for the polarization shift of fundamental solitons that are the analog of the well-known formulas for the interaction of vector solitons in the Manakov system. Our study also reveals that upon interacting with a fundamental breather, a fundamental soliton becomes a fundamental breather and, conversely, that the interaction of two fundamental breathers generically yields two fundamental breathers with a polarization shifts, but may also result into a fundamental soliton and a fundamental breather. Explicit formulas for the coefficients that characterize the fundamental breathers, as well as for their polarization vectors are obtained. The interactions of other types of solitons are also derived and discussed in detail and illustrated with plots. New Yang–Baxter maps are obtained in the process.     

Hydrophilic interaction vs ion pair liquid chromatography for the determination of streptomycin and dihydrostreptomycin residues in milk based on mass spectrometric detection

Streptomycin (STR) and dihydrostreptomycin (DHSTR) are two of the most common aminoglycoside antibiotics used in veterinary medicine. The physicochemical properties of both substances, make their determination challenging. In the present study the development of methods based on ion-pair chromatography (IPC) and on hydrophilic interaction chromatography (HILIC), for the determination of the above mentioned aminoglycosides in the range of 100–1000 μg L⁻¹ is described. The two methods were validated according to EU requirements for residues in food. The recoveries for the IPC method were 69.3% and 56.5% of STR and DHSTR, respectively, and for HILIC method 85.5% and 72.3%, respectively. The intra- and inter-day precision, studied at 100, 200 and 300 μg kg⁻¹ levels in milk samples, gave %RSD ≤ 13 for both methods. LOQs for the HILIC method were 14 μg kg⁻¹ for both analytes and for the IPC method were 109 and 31 μg kg⁻¹, for STR and DHSTR, respectively. The sensitivity of the HILIC method is 80 and 210 times greater than that of the ICP method, for STR and DHSTR, respectively.     

Application of chemometric assisted dispersive liquid-liquid microextraction to the determination of personal care products in natural waters

A rapid and simple method for the determination of two phthalates and five polycyclic musks in water samples using dispersive liquid-liquid microextraction (DLLME) mated to chemometrics and coupled to GC-MS was developed. Volume of extraction (CCl₄) and disperser solvent (MeOH), pH, ionic strength, extraction time, centrifugation time as well as centrifugation speed were optimized in a 2^7-4 Plackett-Burman design. The obtained significant factors were optimized by using a central composite design (CCD) and the quadratic model between the dependent and the independent variables was built. The optimum experimental conditions of the proposed method were: 250 μL carbon tetrachloride, 0.62 mL methanol, 7.5 min centrifugation time, natural pH containing 0% (w/v) NaCl, while keeping centrifugation speed fixed at 4000 rpm.The calculated calibration curves gave high-level linearity for all target analytes with correlation coefficients ranging between 0.9970 and 0.9992. The repeatability and reproducibility of the proposed method, expressed as relative standard deviation, varied between 2.6% to 9.7% and 5.7% to 12.2%, respectively. The obtained LOD values were in the range of 8-63 ng L⁻¹.     

One class classification as a practical approach for accelerating π–π co-crystal discovery

The implementation of machine learning models has brought major changes in the decision-making process for materials design. One matter of concern for the data-driven approaches is the lack of negative data from unsuccessful synthetic attempts, which might generate inherently imbalanced datasets. We propose the application of the one-class classification methodology as an effective tool for tackling these limitations on the materials design problems. This is a concept of learning based only on a well-defined class without counter examples. An extensive study on the different one-class classification algorithms is performed until the most appropriate workflow is identified for guiding the discovery of emerging materials belonging to a relatively small class, that being the weakly bound polyaromatic hydrocarbon co-crystals. The two-step approach presented in this study first trains the model using all the known molecular combinations that form this class of co-crystals extracted from the Cambridge Structural Database (1722 molecular combinations), followed by scoring possible yet unknown pairs from the ZINC15 database (21 736 possible molecular combinations). Focusing on the highest-ranking pairs predicted to have higher probability of forming co-crystals, materials discovery can be accelerated by reducing the vast molecular space and directing the synthetic efforts of chemists. Further on, using interpretability techniques a more detailed understanding of the molecular properties causing co-crystallization is sought after. The applicability of the current methodology is demonstrated with the discovery of two novel co-crystals, namely pyrene-6H-benzo[c]chromen-6-one (1) and pyrene-9,10-dicyanoanthracene (2).

Machine learning using one class classification on a database of existing co-crystals enables the identification of co-formers which are likely to form stable co-crystals, resulting in the synthesis of two co-crystals of polyaromatic hydrocarbons.     

A quantitative western blot technique using TMB: Comparison with the conventional technique

Numerous molecular biological experiments performed throughout the world require the detection or quantification of a protein of interest. Western blotting is one of the most popular techniques used for this purpose and offers quantitative information with the aid of specialized software. However, its dependence on the picture that is captured, and the background and the absence of a common protocol prevent the technique from being completely quantitative. To overcome these obstacles, we present a simple and reliable assay that is similar to the regular technique, with the exception of the last stage of band visualization and quantification. We propose that small pieces of the blot that include the protein of interest can be cut and dipped in a small volume of 3,3',5,5'-tetramethylbenzidine solution, giving a colorimetric signal with linear dependence on the quantity of the protein. The reaction is stopped with H₂SO₄, and the signal is measured in a plate reader. This modification shows high linearity without additional costs and can be applied for both purified proteins and proteins found in a lysate. The results obtained with our proposed technique were compared with those obtained by the conventional method and proved to be more reliable.     

The effect of structural variations on aromatic polyethers for high‐temperature PEM fuel cells

Three series of new aromatic polyether sulfones bearing phenyl, p‐tolyl or carboxyl side groups, respectively, and polar pyridine main chain groups were developed. Most of the polymeric materials presented high molecular weights and excellent solubility in common organic solvents. More importantly, they formed stable, self‐standing membranes that were thoroughly characterized in respect to their thermal, mechanical and oxidative stability, their phosphoric acid doping ability and ionic conductivity. Particularly, the copolymers bearing side p‐tolyl or carboxyl groups fulfill all necessary requirements for application as proton electrolyte membranes in high temperature fuel cells, which are glass transition temperatures higher than 220 °C, thermal stability up to 400 °C, oxidative stability, high doping levels (DLs) and proton conductivities of about 0.02 S/cm. Initial single fuel cell results at high temperatures, 160 °C or 180 °C, using a copolymer bearing p‐tolyl side groups with a relatively low DLs around 200 wt % and dry H₂/Air feed gases, revealed efficient power generation with a current density of 0.5 A/cm² at 500 mV. © 2011 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2011     

A Unified Mechanism for the PhCOCOOH-mediated Photochemical Reactions: Revisiting its Action and Comparison to Known Photoinitiators

Since 2014, we have introduced in literature the use of phenylglyoxylic acid (PhCOCOOH), a small and commercially available organic molecule, as a potent promoter in a variety of photochemical processes. Although PhCOCOOH has a broad scope of photochemical reactions that can promote, the understanding of its mode of action in our early contributions was moderate. Herein, we are restudying and revisiting the mechanism of action of PhCOCOOH in most of these early contributions, providing a unified mechanism of action. Furthermore, the understanding of its action as a photoinitiator opened a new comparison study with known and commercially available photoinitiators.     

Fast screening of perfluorooctane sulfonate in water using vortex-assisted liquid-liquid microextraction coupled to liquid chromatography-mass spectrometry

Fast screening of trace amounts of the perfluorooctane sulfonate anion (PFOS) in water samples was performed following a simple, fast and efficient sample preparation procedure based on vortex-assisted liquid-liquid microextraction (VALLME) prior to liquid chromatography-mass spectrometry. VALLME initially uses vortex agitation, a mild emulsification procedure to disperse microvolumes of octanol, a low density extractant solvent, in the aqueous sample. Microextraction under equilibrium conditions is thus achieved within few minutes. Subsequently, centrifugation separates the two phases and restores the initial microdrop shape of the octanol acceptor phase, which can be collected and used for liquid chromatography-single quadrupole mass spectrometry analysis. Several experimental parameters were controlled and the optimum conditions found were: 50 μL of octanol as the extractant phase; 20 mL aqueous donor samples (pH=2); a 2 min vortex extraction time with the vortex agitator set at a 2500 rpm rotational speed; no ionic strength adjustment. Centrifugation for 2 min at 3500 rpm yielded separation of the two phases throughout this study. Enhanced extraction efficiencies were observed at low pH which was likely due to enhanced electrostatic interaction between the negatively PFOS molecules and the positively charged octanol/water interface. The effect of pH was reduced in the presence of sodium chloride, likely due to electrical double layer compression. The linear response range for PFOS was from 5 to 500 ng L(-1) (coefficient of determination, r(2), 0.997) and the relative standard deviation for aqueous solutions containing 10 and 500 ng L(-1) PFOS were 7.4% and 6.5%, respectively. The limit of detection was 1.6 ng L(-1) with an enrichment factor of approximately 250. Analysis of spiked tap, river and well water samples revealed that matrix did not affect extraction.