Combination of near-infrared spectroscopy with Wasserstein generative adversarial networks for rapidly detecting raw material quality for formula products.

Near-infrared spectroscopy (NIRS) has emerged as a key technique for rapid quality detection owing to its fast, non-destructive, and eco-friendly characteristics. However, its practical implementation within the formulation industry is challenging owing to insufficient data, which renders model fitting difficult. The complexity of acquiring spectra and spectral reference values results in limited spectral data, aggravating the problem of low generalization, which diminishes model performance. To address this problem, we introduce what we believe to be a novel approach combining NIRS with Wasserstein generative adversarial networks (WGANs). Specifically, spectral data are collected from representative samples of raw material provided by a formula enterprise. Then, the WGAN augments the database by generating synthetic data resembling the raw spectral data. Finally, we establish various prediction models using the PLSR, SVR, LightGBM, and XGBoost algorithms. Experimental results show the NIRS-WGAN method significantly improves the performance of prediction models, with R2 and RMSE of 0.949 and 1.415 for the chemical components of sugar, respectively, and 0.922 and 0.243 for nicotine. The proposed framework effectively enhances the predictive capabilities of various models, addressing the issue caused by limited training data in NIRS prediction tasks.

The sum of root-leaf distance interdiction problem by upgrading edges/nodes on trees.

Network interdiction problems by upgading critical edges/nodes have important applications to reduce the infectivity of the COVID-19. A network of confirmed cases can be described as a rooted tree that has a weight of infectious intensity for each edge. Upgrading edges (nodes) can reduce the infectious intensity with contacts by taking prevention measures such as disinfection (treating the confirmed cases, isolating their close contacts or vaccinating the uninfected people). We take the sum of root-leaf distance on a rooted tree as the whole infectious intensity of the tree. Hence, we consider the sum of root-leaf distance interdiction problem by upgrading edges/nodes on trees (SDIPT-UE/N). The problem (SDIPT-UE) aims to minimize the sum of root-leaf distance by reducing the weights of some critical edges such that the upgrade cost under some measurement is upper-bounded by a given value. Different from the problem (SDIPT-UE), the problem (SDIPT-UN) aims to upgrade a set of critical nodes to reduce the weights of the edges adjacent to the nodes. The relevant minimum cost problem (MCSDIPT-UE/N) aims to minimize the upgrade cost on the premise that the sum of root-leaf distance is upper-bounded by a given value. We develop different norms to measure the upgrade cost. Under weighted Hamming distance, we show the problems (SDIPT-UE/N) and (MCSDIPT-UE/N) are NP-hard by showing the equivalence of the two problems and the 0-1 knapsack problem. Under weighted l 1 norm, we solve the problems (SDIPT-UE) and (MCSDIPT-UE) in O(n) time by transforimg them into continuous knapsack problems. We propose two linear time greedy algorithms to solve the problem (SDIPT-UE) under unit Hamming distance and the problem (SDIPT-UN) with unit cost, respectively. Furthermore, for the the minimum cost problem (MCSDIPT-UE) under unit Hamming distance and the problem (MCSDIPT-UN) with unit cost, we provide two O ( n log n ) time algorithms by the binary search methods. Finally, we perform some numerical experiments to compare the results obtained by these algorithms.

A DPA-based highly selective and sensitive fluorescent probe for mercuric ions and its imaging in living cells.

Based on the 2,2-dipicolylamine (DPA) receptor and naphthalimide fluorophore, three fluorescent probes, RDPA, MDPA and VDPA have been developed for the recognition of mercuric ions. Among them, VDPA, bearing a diglycol group in the imine chain, exhibits good water solubility, and high selectivity towards mercuric ions in PBS water solution. With DPA as the receptor, VDPA showed very high affinity and sensitivity towards Hg(2+), and the binding constant and detection limit were calculated to be 2.8 × 10(10) M(-1) and 5.49 nM, respectively. The MTT assay and living cell imaging experiments suggested that the probe VDPA has potential application for detecting Hg(2+) in living cells.

Two trihydrazine-bridged cobalt(II) chain compounds exhibiting antiferromagnetic ordering and single-chain magnetic behavior.

Two new trihydrazine bridged Co(II) chain compounds have been synthesized and magnetically characterized. The two compounds are both composed of [Co(N2H4)3](2+) chains. One exhibits antiferromagnetic ordering behavior while the other behaves as a single-chain magnet (SCM) at low temperature.

Photochemistry in a 3D metal-organic framework (MOF): monitoring intermediates and reactivity of the fac-to-mer photoisomerization of Re(diimine)(CO)3Cl incorporated in a MOF.

The mechanism and intermediates in the UV-light-initiated ligand rearrangement of fac-Re(diimine)(CO)3Cl to form the mer isomer, when incorporated into a 3D metal-organic framework (MOF), have been investigated. The structure hosting the rhenium diimine complex is a 3D network with the formula {Mn(DMF)2[LRe(CO)3Cl]}∞ (ReMn; DMF = N,N-dimethylformamide), where the diimine ligand L, 2,2'-bipyridine-5,5'-dicarboxylate, acts as a strut of the MOF. The incorporation of ReMn into a KBr disk allows spatial distribution of the mer-isomer photoproduct in the disk to be mapped and spectroscopically characterized by both Fourier transform infrared and Raman microscopy. Photoisomerization has been monitored by IR spectroscopy and proceeds via dissociation of a CO to form more than one dicarbonyl intermediate. The dicarbonyl species are stable in the solid state at 200 K. The photodissociated CO ligand appears to be trapped within the crystal lattice and, upon warming above 200 K, readily recombines with the dicarbonyl intermediates to form both the fac-Re(diimine)(CO)3Cl starting material and the mer-Re(diimine)(CO)3Cl photoproduct. Experiments over a range of temperatures (265-285 K) allow estimates of the activation enthalpy of recombination for each process of ca. 16 (±6) kJ mol(-1) (mer formation) and 23 (±4) kJ mol(-1) (fac formation) within the MOF. We have compared the photochemistry of the ReMn MOF with a related alkane-soluble Re(dnb)(CO)3Cl complex (dnb = 4,4'-dinonyl-2,2'-bipyridine). Time-resolved IR measurements clearly show that, in an alkane solution, the photoinduced dicarbonyl species again recombines with CO to both re-form the fac-isomer starting material and form the mer-isomer photoproduct. Density functional theory calculations of the possible dicarbonyl species aids the assignment of the experimental data in that the ν(CO) IR bands of the CO loss intermediate are, as expected, shifted to lower energy when the metal is bound to DMF rather than to an alkane and both solution data and calculations suggest that the ν(CO) band positions in the photoproduced dicarbonyl intermediates of ReMn are consistent with DMF binding.

Increasing nuclearity of secondary building units in porous cobalt(II) metal-organic frameworks: variation in structure and H2 adsorption.

Reaction of Co(NO(3))(2)·6H(2)O with H(2)L [H(2)L = pyridine-4-(phenyl-3',5'-dicarboxylic acid)] under different reaction conditions gives three closely-related metal-organic framework polymers, {[Co(2)(L)(2)(DMF)]·n(solv)}(∞) (1), {[Co(L)]·2DMF}(∞) (2) and {[Co(3)(L)(3)(DMF)(0.5)(H(2)O)(1.5)]·n(solv)}(∞) (3). Variation in reaction conditions thus has a decisive impact on the materials isolated, producing frameworks based upon either binuclear (1, 2) or trinuclear (3) cobalt cluster nodes. Analysis of their crystal structures shows that all three contain considerable solvent-accessible volumes, an indication of porosity that is confirmed for desolvated 1 and 3, which can store up to 2.75 and 2.33 wt% of H(2) at 78 K and 20 bar, respectively.

Photoreactivity examined through incorporation in metal-organic frameworks.

Metal-organic frameworks, typically built by bridging metal centres with organic linkers, have recently shown great promise for a wide variety of applications, including gas separation and drug delivery. Here, we have used them as a scaffold to probe the photophysical and photochemical properties of metal-diimine complexes. We have immobilized a M(diimine)(CO)(3)X moiety (where M is Re or Mn, and X can be Cl or Br) by using it as the linker of a metal-organic framework, with Mn(II) cations acting as nodes. Time-resolved infrared measurements showed that the initial excited state formed on ultraviolet irradiation of the rhenium-based metal-organic framework was characteristic of an intra-ligand state, rather than the metal-ligand charge transfer state typically observed in solution, and revealed that the metal-diimine complexes rearranged from the fac- to mer-isomer in the crystalline solid state. This approach also enabled characterization of the photoactivity of Mn(diimine)(CO)(3)Br by single-crystal X-ray diffraction.

Multi-dimensional transition-metal coordination polymers of 4,4'-bipyridine-N,N'-dioxide: 1D chains and 2D sheets.

Reaction of 4,4'-bipyridine -N, N' -dioxide (L) with a variety of transition-metal salts in MeOH affords a range of coordination polymer products. For the complexes [FeCl 3(mu-L)] infinity, 1, and ([Cu(L) 2(OHMe) 2(mu-L)].2PF 6. n(solv)) infinity, 2, 1D chain structures are observed, whereas ([Mn(mu-L) 3].2ClO 4) infinity, 3, and ([Cu(mu-L) 3].2BF 4) infinity, 4, both show 2D sheet architectures incorporating an unusual 3 (6)- hxl topology. The more common 4 (4)- sql topology is observed in [Cd(ONO 2) 2(mu-L) 2] infinity, 5, ([Cu(OHMe) 2(mu-L) 2].2ZrF 5) infinity, 6, ([Cu(L) 2(mu-L) 2].2EF 6) infinity ( 7 E = P; 8 E = Sb), and ([Et 4N][Cu(OHMe) 0.5(mu-L) 2(mu-FSiF 4F) 0.5].2SbF 6. n(solv)) infinity, 9. In 6, the [ZrF 5] (-) anion, formed in situ from [ZrF 6] (2-), forms 1D anionic chains ([ZrF 5] (-)) infinity of vertex-linked octahedra, and these chains thread through a pair of inclined polycatenated ([Cu(OHMe) 2(mu-L) 2] (2+)) infinity 4 (4)- sql grids to give a rare example of a triply intertwined coordination polymer. 9 also shows a 3D matrix structure with 4 (4)- sql sheets of stoichiometry ([Cu(L) 2] (2+)) infinity coordinatively linked by bridging [SiF 6] (2-) anions to give a structure of 5-c 4 (4).6 (6)- sqp topology. The mononuclear [Cu(L) 6].2BF 4 ( 10) and [Cd(L) 6].2NO 3 ( 11) and binuclear complexes [(Cu(L)(OH 2)) 2(mu-L) 2)].2SiF 6. n(solv), 12, are also reported. The majority of the coordination polymers are free of solvent and are nonporous. Thermal treatment of materials that do contain solvent results in structural disintegration of the complex structures giving no permanent porosity.

A biporous coordination framework with high H2 storage density.

A biporous three dimensional (3,6)-connected coordination framework is reported which exhibits excellent H2 adsorption at low pressures (< or = 1 bar) with high H2 adsorption density.

Twelve-connected porous metal-organic frameworks with high H(2) adsorption.

The twelve-connected metal-organic frameworks {[Ni(3)(OH)(L)(3)].n(solv)}(infinity) and {[Fe(3)(O)(L)(3)].n(solv)}(infinity) [LH(2) = pyridine-3,5-bis(phenyl-4-carboxylic acid)] have been prepared and characterised: these materials can be desolvated to form porous materials that show adsorption of H(2) up to 4.15 wt% at 77 K.

Triggered ligand release coupled to framework rearrangement: generating crystalline porous coordination materials.

A robust 3-D porous structure of formula [Ln2(PDC)3(DMF)2](infinity) has been constructed from lanthanide cations (Ln = Er3+ or Y3+) and the non-linear anionic bridging ligand, pyridine-3,5-dicarboxylate (PDC2-) in dimethylformamide (DMF). The solvated framework polymers {[M2(PDC)3(DMF)2].n(solv)}(infinity) (M = Er, Y) undergo a solid-state, crystal-to-crystal reaction upon heating and are converted via loss of both sorbed and coordinated solvent and rearrangement of the framework core to give a desolvated and porous form with retention of structural integrity. This structural transfer is the first crystallographically characterized system with lanthanide metal ions. These porous products are shown to be effective absorbants for H2, N2, and benzene.

[FTIR investigation of new polymer solid electrolytes].

The conductivity of the porous polymer solid electrolyte blended with PVDF and PMMA, which was made by a micro-wave hot-cross-linking method, reached 2.05 x 10(-3) S x cm(-1) at room temperature. The polymer solid electrolyte was analyzed and investigated by FTIR. The results show that the PVDF, PMMA and LiClO4 in the polymer solid electrolyte were not simply blended, but certain kind of effect existed which was strengthened only when the polymer solid electrolyte came into being.

Taurine chloramine inhibits lymphocyte proliferation and decreases cytokine production in activated human leukocytes.

Previously, we described the inhibition of proinflammatory mediators such as nitric oxide, tumor necrosis factor-alpha (TNF-alpha), and prostaglandin E2 by taurine chloramine (Tau-Cl) in activated rodent macrophages. We also demonstrated that Tau-Cl suppressed superoxide anion, IL-6, and IL-8 production in activated human polymorphonuclear leukocytes separated from peripheral blood. In these studies, we report the effect of Tau-Cl on lymphocyte proliferation and the production of cytokines by activated human peripheral blood mononuclear leukocytes. Adherent and nonadherent leukocytes were activated using lipopolysaccharide (LPS) and phytohemagglutinin (PHA), respectively, in the presence or absence of Tau-Cl. Tau-Cl significantly suppressed lymphocyte proliferation as measured by tritiated (3H) thymidine. Production of IL-6, IL-8, and IL-2 in PHA-activated nonadherent leukocytes was inhibited by Tau-Cl. The production of IL-1beta, IL-6, and IL-8 was also decreased in LPS-activated adherent monocytes by Tau-Cl. These data demonstrate that the ability of Tau-Cl to modulate the immune response is not species specific and extends to human leukocytes.