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In this paper, quantum chemical calculations and Gaussian 09 software were used to investigate the similarities and differences in the reactive sites of different fatty acids. The molecule structures of linoleic acid (LA) and four conjugated linoleic acid (CLA) were analyzed at the level of density functional theory. Molecular geometries and energies, frontline molecular orbitals, and surface electrostatic potentials were also analyzed. The results showed that the reactive of LA and CLA among the five fatty acids were all near the –C = C– structure and the carboxyl hydrogen atom, 9c, 11t CLA and 10t, 12c CLA were more reactive compared with 9t, 11t CLA, 10t, 12t CLA. This study can provide a theoretical basis for revealing the relationship between different structures and properties of fatty acids and also provide a guidance for the selection of fatty acids in the oil and fat industry. Practical Applications: This experiment compares the differences between the reactive sites of CLA and the four CLAs at the molecular structure level, which can be used to deepen the understanding of the structure‐property relationship of different fatty acids and also provides a theoretical basis for the selection of fatty acids in the food and oil industry. [ABSTRACT FROM AUTHOR]

The photogalvanic effect (PGE) generated under linearly polarized light irradiation has remarkable applications in 2D nanodevices. The PGE of 2D WS2/Mo2CF2 van der Waals (vdW) heterostructure can generate photocurrent and high sensitivity to polarized light. However, the PGE has less photogenerated current. On this basis, the photocurrent transport mechanism of PGE under low bias voltage is investigated. The results show that the photocurrent of the photon energy has cos2θ, sin2θ and sin2θ dependence on the polarization angle θ under the considered external bias voltage. Under a bias voltage of 1.0 V, the maximum photocurrent of 3.7 eV photon energy in the zigzag direction can reach 4.61. Under a bias voltage of 1 V, the maximum photocurrent of 1.8 eV photon energy in the armchair direction can reach 6.71. The maximum photocurrents are in the order of 10−1 for both zigzag and armchair directions with 0 V bias. Furthermore, 2D WS2/Mo2CF2 vdW heterostructure has a stable and high extinction ratio. These results show that 2D WS2/Mo2CF2 vdW heterostructure is a potential candidate material for future optoelectronics in the visible light region. [ABSTRACT FROM AUTHOR]

We study the prediction of realized volatility of non‐ferrous metals futures traded on the Shanghai Futures Exchange from March 2011 to December 2017. A dynamic model averaging model is employed to combine multiple prediction models using time‐varying weights based on individual model performance. Empirical results also reveal that models incorporating volatility spillovers across metals are important for forecast combinations, and short‐term spillovers have a stronger impact than long‐term spillovers. This approach offers the best forecasting performance and allows users to identify the most dominant model at any given time and demonstrate when and how volatility transmission from another metal is valuable for forecasting. We also find evidence of distinct trading behaviours in emerging and developed markets. [ABSTRACT FROM AUTHOR]

A phenyliodine(III) diacetate (PIDA)/CuBr‐mediated construction of the novel 3H,3'H‐spiro[benzofuran‐2,2'‐benzo[b]thiophene]‐3,3'‐dione skeleton was realized from the reaction of (Z)‐3‐hydroxy‐1‐(2‐hydroxyphenyl)‐3‐(2‐halogenphenyl)prop‐2‐en‐1‐ones with potassium ethylxanthate in the presence of 1,10‐phen. The reaction sequence was postulated to encompass a PIDA‐mediated oxidative C–O bond formation followed by a CuBr‐mediated spirocyclization step. [ABSTRACT FROM AUTHOR]

BACKGROUND Isotopic discrimination, dietary composition and feeding regime determine the carbon and nitrogen stable isotope ratios of animals. Accordingly, measurement of the stable isotope ratios of carbon and nitrogen can be a potential method to identify patterns of pork production. RESULTS In the current study, we investigated the carbon and nitrogen isotopic ratio in pork from organic and conventional systems. The average carbon and nitrogen isotope ratios for various organic tissues, including hair, blood and defatted meat, were higher than those of conventionally raised ones. The discriminant analysis results based on the combination of carbon and nitrogen isotopic ratios in defatted meat reached a 100% correct classification. Furthermore, the variation in carbon and nitrogen stable isotope ratios of retail organic and conventional pork has been studied over 1 year. The results suggested that organic pork had a higher δ13C value than that of the conventional pork in all but three fortnights. Grouping of the δ15N data showed that the δ15N value in organic pork was higher than that of the conventional one throughout the whole year. CONCLUSION The method established in the present study provides a potential detection that can be highly valuable to prevent fraudulent labelling of organic pork. © 2015 Society of Chemical Industry [ABSTRACT FROM AUTHOR]

In the measurement of real radio frequency identification (RFID) system, due to the relative and absolute systematic errors, biased estimators do happen in the practical measurement, which are difficult to be analysed. In order to get effective biased estimators, the linear and nonlinear functions in the measurement of RFID tags are taken as a paradigm to study the equivalence between the bias‐corrected estimators and biased estimators. The measurement curve of optimum distribution angles of multiple tags is analysed in particular based on Fisher information determinant (FID), which could be used to evaluate the optimum performance of multiple RFID tags system. The results demonstrate the bias‐corrected estimators of the single tag's reading distance and multiple tags' measurement curve of optimum distribution angles in RFID system could be obtained by calculating the corresponding biased estimators. Particularly, the biased estimator of multiple tags' measurement curve of optimum distribution angles reaches the CRB when and only when the bias‐corrected estimator reaches its corresponding CRB. Finally, the general expression of the biased CRB case in UHF RFID measurement is obtained. This study could be used as an evaluation tool for the measurement uncertainty limit of biased estimators. [ABSTRACT FROM AUTHOR]

An efficient and mild synthetic method was developed for tofacitinib citrate from 3-amino-4-methylpyridine and 4-chloro-7 H-pyrrolo[2,3-d]pyrimidine. The related reactions were systematically optimized. Sodium hydride instead of potassium tert-butoxide employed in the methoxycarbonylation reaction of compound 9 made the reaction proceed effectively to present compound 8 in a better yield. The replacement of benzaldehyde with benzyl bromide simplified the protection process of amino group. Red-Al provided a cost-effective method for the . The introduction of tosyl group into compound 10 enhanced the of 10 with compound 4 dramatically. Thus, under the optimized conditions, tofacitinib citrate was obtained in 13.3% yield (based on compound 9) with a purity of 99.9%, much better than the reported yield 8.6%. This cost-effective and environmental friendly process is more suitable for scale-up production. [ABSTRACT FROM AUTHOR]

A series of pyridine Rho kinase inhibitors were designed and synthesized utilizing the ligand-binding pocket model with Y-26732 as the lead compound. These compounds were evaluated on cell lines for their biological activities. [ABSTRACT FROM AUTHOR]

Background: Troponin T1 (TNNT1) is a subunit of troponin that has been linked to neuromuscular disorder. Recently, it was reported that TNNT1 facilitates the proliferation of breast cancer cells. Interestingly, Cancer Genome Atlas data indicate that its overexpression is associated with an unfavorable prognosis of colorectal cancer (CRC) patients. The present study aimed to explore the expression, function and mechanism of dysregulation of TNNT1 in CRC. Methods: Immunohistochemical staining and a real‐time polymerase chain reaction were used to compare the expression level of TNNT1 in CRC tissues and adjacent tissues. Western blotting was used to detect the expression of TNNT1 in cell lines. Kaplan–Meier analysis and a chi‐squared test were applied to evaluate the potential of TNNT1 to function as a cancer biomarker. RNA interference was used to inhibit TNNT1 expression in CRC cells, followed by detection of cell proliferation, apoptosis, migration and invasion. A luciferase reporter gene assay was used to determine the regulatory relationship between miR‐873 and TNNT1. Results: In the present study, we found that TNNT1 was significantly up‐regulated in CRC samples and cell lines. The up‐regulation of TNNT1 was also associated with several clinicopathologic features, and its high expression was correlated with an unfavorable prognosis of the patients. Knockdown of TNNT1 markedly arrested proliferation, migration and invasion, whereas it also promoted apoptosis. TNNT1 was identified as a target gene of miR‐873, and there was a negative correlation among CRC samples. Conclusions: In conclusion, we have demonstrated that TNNT1, regulated by miR‐873, is an oncogene of CRC associated with patient prognosis. [ABSTRACT FROM AUTHOR]