Development and validation of an age-sex-ethnicity-specific metabolic syndrome score in the Chinese adults.

Metabolic syndrome (MetS) is characterized by metabolic dysfunctions and could predict future risk for cardiovascular diseases (CVDs). However, the traditionally defined dichotomous MetS neither reflected MetS severity nor considered demographic variations. Here we develop a continuous, age-sex-ethnicity-specific MetS score based on continuous measures of the five metabolic dysfunctions (waist circumference [WC], triglycerides [TG], high-density lipoprotein cholesterol [HDL-C], mean arterial pressure [MAP], and fasting blood glucose [FBG]). We find that the weights of metabolic dysfunctions in the score vary across age-sex-ethnicity-specific subgroups, with higher weights for TG, HDL-C, and WC. Each unit increase in the score is associated with increased risks for hyperlipidemia, diabetes, and hypertension, and elevated levels of HbA1c, cholesterol, body mass index, and serum uric acid. The score shows high sensitivity and accuracy for detecting CVD-related risk factors and is validated in different geographical regions. Our study would advance early identification of CVD risks and, more broadly, preventive medicine and sustainable development goals.

Fault diagnosis of rotor based on Semi-supervised Multi-Graph Joint Embedding.

Traditional graph embedding methods only consider the pairwise relationship between fault data. But in practical applications, the relationship of high-dimensional fault data usually is multiple classes corresponding to multiple samples. Therefore, the hypergraph structure is introduced to fully portray the complex structural relationship of high-dimensional fault data. However, during the construction of the hypergraph, the hyperedge weight is usually set as the sum of the similarities between every two vertices contained within the hyperedge, and this "averaging effect" causes the relationship between data sample points with high similarity to be weakened, while the relationship between data sample points with low similarity to be strengthened. This phenomenon also leads to the hypergraph cannot accurately portray the relationship of high-dimensional data, which reduces the fault classification accuracy. To address this issue, a novel dimensionality reduction method named Semi-supervised Multi-Graph Joint Embedding (SMGJE) is proposed and applied to rotor fault diagnosis. SMGJE constructs simple graphs and hypergraphs with the same sample points and characterizes the structure of high-dimensional data in a multi-graph joint embedding. The edges of the simple graph are the direct description of the similarity between sample points so that SMGJE can overcome this "averaging effect" of the hypergraph. The effectiveness of the proposed method is verified by two different fault datasets.

Unsupervised domain adaptation of bearing fault diagnosis based on Join Sliced Wasserstein Distance.

Deep neural networks have been successfully utilized in the mechanical fault diagnosis, however, a large number of them have been based on the same assumption that training and test datasets followed the same distributions. Unfortunately, the mechanical systems are easily affected by environment noise interference, speed or load change. Consequently, the trained networks have poor generalization under various working conditions. Recently, unsupervised domain adaptation has been concentrated on more and more attention since it can handle different but related data. Sliced Wasserstein Distance has been successfully utilized in unsupervised domain adaptation and obtained excellent performances. However, most of the approaches have ignored the class conditional distribution. In this paper, a novel approach named Join Sliced Wasserstein Distance (JSWD) has been proposed to address the above issue. Four bearing datasets have been selected to validate the practicability and effectiveness of the JSWD framework. The experimental results have demonstrated that about 5% accuracy is improved by JSWD with consideration of the conditional probability than no the conditional probability, in addition, the other experimental results have indicated that JSWD could effectively capture the distinguishable and domain-invariant representations and have a has superior data distribution matching than the previous methods under various application scenarios.

Sharply Reduced but Still Heavy Self-Harm Burdens in Hubei Province, China, 1990-2015.

The aims of this study were to describe fatal and non-fatal self-harm burdens, as well as burdens from the main preventable risk factors, and to investigate the different suicide methods in Hubei province in central China utilizing data from both Global Burden of Disease Study 2015 and Hubei Disease Surveillance Points system. All self-harm burdens including mortality, years of life lost (YLLs), prevalence, years lived with disability (YLDs), and disability adjusted life-years (DALYs) consistently demonstrated downward trends in Hubei from 1990 to 2015, with a bigger decline gap observed among females and narrower decreasing amplitudes among the elderly. Hubei experienced much higher age-standardized rates for self-harm mortality (22.0 per 100,000), YLLs (560.1 per 100,000) and DALYs (563.9 per 100,000) than the national (9.0, 292.3 and 295.0 per 100,000 respectively) and global levels (11.5, 453.3 and 457.9 per 100,000 respectively) in 2015. Self-harm burdens have begun shifting from females to males and the elderly suffered more self-harm burdens than other age groups. Alcohol use accounted for 20.9% of all self-harm DALYs for males, whereas intimate partner violence accounted for 24.4% of all self-harm DALYs for females. Poisoning, mainly pesticide self-poisoning, was still the most common method of suicide. Effective interventions by multi-sectoral collaboration are urgently needed to reduce the alarmingly heavy self-harm burdens in Hubei.

Canonical correlation analysis (CCA) of anthropometric parameters and physical activities with blood lipids.

BACKGROUND: Anthropometric parameters and physical activities are significant factors influencing lipid levels, but few research have demonstrated the effect of amount of activities on lipid levels. Our research analyzed and explored this relationships. METHODS: A multi-stage stratified sampling method was used to select the investigation subjects in Hubei, China. A questionnaire survey, physical measurements and biochemistry tests (including total cholesterol, high low-density lipoprotein cholesterol, high-density lipoprotein cholesterol and triacylglycerol) were conducted using CCA analysis. RESULTS: The first canonical correlation of the four biochemistry tests and anthropometric parameters with physical activities was 0.44 (P < 0.0001). Grouping by sex and areas, the first canonical correlation were 0.51 (p < 0.0001), 0.43 (p < 0.0001), 0.39 (p < 0.0001) and 0.45 (p < 0.0001). By CCA, blood lipids were negatively correlated with occupation activity, and positively associated with waistline, body mass index (BMI), sleep time, static behavior, and age. CONCLUSIONS: CCA could be an efficient method to find out the most influential factors on exposure and outcome variables. Blood lipid had significant but moderate association with physical activities and anthropometric parameters. Waistline, BMI and occupation activity function as major influences on lipids. TRIAL REGISTRATION: Identifying number: 2,013,001 . Date of trial registry: 8st Oct 2012.

Unintentional Poisoning in China, 1990 to 2015: The Global Burden of Disease Study 2015.

OBJECTIVES: To estimate the unintentional poisoning burden and risk factors in China from 1990 to 2015. METHODS: We extracted data from the Global Burden of Disease Study 2015 to compare mortality, prevalence, disability-adjusted life years (DALYs), years of life lost, years lived with a disability, and risk factors of unintentional poisoning in China. We determined the median of the percent change and 95% uncertainty interval for the period between 1990 and 2015. RESULTS: The age-standardized unintentional poisoning death rate decreased by 61.8% from 1990 (4.1 per 100 000) to 2015 (1.6 per 100 000). The age-standardized prevalence decreased from 1990 (87.9 per 100 000) to 2010 (39.0 per 100 000), but rebounded in 2015 (42.6 per 100 000). All risk factors combined accounted for 14.9% of unintentional poisoning DALYs in 2015. The leading risk factors for unintentional poisoning DALYs were alcohol and drug use and occupational risks. CONCLUSIONS: China has made substantial progress in reducing the mortality attributable to unintentional poisoning, but the prevalence and absolute number of patients has been increasing again since 2010. The growing contribution from alcohol and drug use requires increased attention.

New nuclear-spin-induced Cotton-Mouton effect in fluids at high DC magnetic field.

Based on Buckingham and Pople's theory of magnetic double refraction, a theoretical expression is derived for a new Cotton-Mouton effect φ(C-M)((IB)) in liquid induced by the crossed effect between the high dc magnetic field B(0) and the nuclear magnetic moment m(z)((l)). It contains temperature-independent and -dependent parts. The latter is proportional to the product between anisotropy of polarizability and the nuclear magnetic shielding tensor. For this new effect φ(C-M)((IB)), its order in magnitude for a molecule with large polarizability anisotropy is estimated to be comparable to the nuclear-spin-induced optical Faraday rotation (NSOFR). In the multipass approach, φ(C-M)((IB)) can be eliminated by time-reversal symmetry arguments, but NSOFR is enhanced.

Bis[4-amino-N-(pyrimidin-2-yl)benzene-sulfonamidato](2,2'-bipyridine)manganese(II).

The title compound, [Mn(C(10)H(9)N(4)O(2)S)(2)(C(10)H(8)N(2))], contains a distorted octa-hedral [Mn(sdz)(2)(bpy)] (sdz is the sulfadiazine anion and bpy is 2,2'-bipyridine) complex mol-ecule. A three-dimensional network is generated by N-H⋯N, N-H⋯O and C-H⋯O hydrogen bonds from the sulfadiazine ligands.

catena-Poly[[(liriodenine-κN,O)lead(II)]-di-µ-chlorido].

The title compound, [PbCl(2)(C(17)H(9)NO(3))](n), was synthesized by the hydro-thermal reaction of PbCl(2) and liriodenine. The lead(II) atom has a distorted octa-hedral environment made up of the O and N atoms of the liriodenine ligand [Pb-O 2.666 (4) Å, Pb-N 2.587 (5) Å, O-Pb-N 61.78 (14)°] and four bridging chloro ligands, which link the complex mol-ecules into infinite chains along the a axis. Both crystallographically independent chloro-bridges are asymmetric, so that the Pb atom participates in two short [2.6872 (18) and 2.7952 (18) Å] and two noticeably longer Pb-Cl bonds [2.9626 (18) and 3.031 (2) Å].

UV near-resonance Raman spectroscopic study of 1,1'-bi-2-naphthol solutions.

The normal and UV near-resonance Raman (UVRR) spectra of 1,1'-bi-2-naphthol (BN) in basic solution were measured and analyzed. Density functional theory (DFT) calculations were carried out to study the ground state geometry structure, vibrational frequencies nu, off-resonance Raman intensities I, and depolarization ratios rho of 1,1'-bi-2-naphtholate dianion (BN(2-)). On the basis of the calculated and experimental results of nu, I, and rho, the observed Raman bands were assigned in detail. The 1612 cm(-1) Raman band of BN in basic solution was found dramatically enhanced in the UV resonance Raman spectrum in comparison with the normal Raman spectrum. Analyzing the depolarization ratios of the 1366 and 1612 cm(-1) bands in the RR spectra manifests that both the symmetric and antisymmetric parts of transition polarizabilities contribute to the 1366 cm(-1) band, but that only the symmetric part contributes to the 1612 cm(-1) band.

Density functional theory studies on the electronic and vibrational spectra of octaethylporphyrin diacid.

The ground-state structure and electronic and vibrational spectra of octaethylporphyrin diacid (H4OEP2+) have been studied with the density functional theory. The geometrical parameters computed with B3LYP, PBE1PBE and mPW1PW91 functionals and 6-31G* basis sets are well consistent with the experimental values. Electronic absorption spectrum of H4OEP2+ has been studied with the time-dependent DFT method, and the calculated excitation energies and oscillator strengths are compared with the experimental results. The Raman and IR spectra of H4OEP2+ and the Raman spectrum of its N-deuterated analogue (D4OEP2+) were measured. The observed Raman and IR bands have been assigned based on the frequency calculations at the B3LYP/6-31G* level of theory.

Ab initio/density functional theory and multichannel RRKM study for the ClO + CH2O reaction.

The potential energy surface for the CH(2)O + ClO reaction was calculated at the QCISD(T)/6-311G(2d,2p)//B3LYP/6-311G(d,p) level of theory. The rate constants for the lower barrier reaction channels producing HOCl + HCO, H atom, OCH(2)OCl, cis-HC(O)OCl and trans-HC(O)OCl have been calculated by TST and multichannel RRKM theory. Over the temperature range of 200-2000 K, the overall rate constants were k(200-2000K) = 1.19 x 10(-13)T(0.79) exp(-3000.00/T). At 250 K, the calculated overall rate constant was 5.80 x 10(-17) cm(3) molecule(-1) s(-1), which was in good agreement with the experimental upper limit data. The calculated results demonstrated that the formation of HOCl + HCO was the dominant reaction channel and was exothermic by 9.7 kcal/mol with a barrier of 5.0 kcal/mol. When it retrograded to the reactants CH(2)O + ClO, an energy barrier of 14.7 kcal/mol is required. Furthermore, when HOCl decomposed into H + ClO, the energy required was 93.3 kcal/mol. These results suggest that the decomposition in both the forward and backward directions for HOCl would be difficult in the ground electronic state.

Theoretical investigation of doubly resonant IR-UV sum-frequency vibrational spectroscopy of binaphthol chiral solution.

The doubly resonant IR-UV sum-frequency vibrational spectroscopy (SFVS) of 1,1'-bi-2-naphthol (BN) solution and its dispersion spectra are analyzed and computed using the ZINDO//AM1 calculation and the direct approach of Raman scattering tensor calculation, which is based on calculations of Franck-Condon factors and on differentiation of the electronic transition moments with respect to the vibrational normal modes. The calculated results indicate that, for the most intense vibrational bands observed in the SFVS experiment, the calculated frequencies, symmetry, order, intensities, and pattern of the enhanced vibrational modes agree with experiment qualitatively, and due to the Franck-Condon progression, there are the doublet peaks in the corresponding resonant sum-frequency dispersion spectra. The polarization resonance Raman spectra of BN for the vibrational modes appearing in SFVS are also computed and associated with the experiment SFVS of BN. This direct evaluation approach of Raman tensors may provide a way of assigning the doubly resonant IR-UV SFVS.

Density functional theory studies on the Raman and IR spectra of meso-tetraphenylporphyrin diacid.

The vibrational spectra of meso-tetraphenylporphyrin diacid (H4TPP2+) have been studied with the density functional theory. Raman and IR spectra of H4TPP2+ and its N-deuterated analogue (D4TPP2+) are measured and compared with the computational results. Complete assignments of observed IR and Raman bands were proposed on the bases of calculation results. The DFT calculations reproduce 140 observed fundamentals with the RMS 8.6 cm-1. The computational as well as the experimental results reveal that the saddle-distortion of porphyrin macrocycle for the diacid leads to a significant effect on its vibrational spectra. Especially, several out-of-plane skeletal modes, which were either unobserved or very weak in the Raman spectra of CuTPP and H2TPP, are activated in the Raman spectra of the diacids. In addition, enhancement for the Raman bands of phenyl CC stretching modes were observed and attributed to the conjugation effect of pi-systems of the phenyl and the porphyrinato macrocycles.

Circular dichroism effect for linear molecules induced by a resonant circularly polarized pumping optical field.

In this paper we propose and discuss the laser-induced circular dichroism (LICD) effect, which is expected to occur in linear molecules pumped by a strong circular resonant light beam. The effect is to be detected via the absorption of a weak circularly polarized probe beam on another transition. Analogous to the external magnetic field in magnetic circular dichroism the resonant circular polarized pumping optical field can induce the nonzero antisymmetric rotational polarizabilities of a linear molecule, and cause the LICD effect. LICD contains three distinct contributions from M-dependent splittings of the sublevels mid R:JM due to the ac Stark effect, from the differences of Boltzmann statistical distributions among the ground state sublevels mid R:JM due to the ac Stark splittings, and from the changes of occupation probability in rotational sublevels mid R:JM due to the pumping effect. The fundamental formulas for the above three terms of LICD have been deduced by the density matrix method. As an example, the LICD for CO molecules have been calculated. The results indicate that in comparison with the rotationally resolved magnetic vibrational circular dichroism experiment, LICD may be measurable and form a basis of a different kind of CD spectroscopy.

Raman and infrared spectral study of meso-sulfonatophenyl substituted porphyrins (TPPSn, n = 1, 2A, 2O, 3, 4).

Raman and IR spectra of the free base p-sulfonatophenyl and phenyl meso-substituted porphyrins [5,10,15,20-tetrakis(4-sulfonatophenyl)porphyrin (TPPS4); 5,10,15-tris(4-sulfonatophenyl)-20-phenyl-porphyrin (TPPS3); 5,10-bis(4-sulfonatophenyl)-15,20-diphenylporphyrin (TPPS2A); 5,15-bis(4-sulfonatophenyl)-10,20-diphenylporphyrin (TPPS2O); and 5-(4-sulfonatophenyl)-10, 15,20-trisphenylporphyrin (TPPS1)] and their N-diprotonated derivatives (porphyrin diacids) were studied. The Raman spectra of the deuterated analogues of these porphyrins, in which the central hydrogen atoms were substituted with deuterium, were also measured. The observed vibrational bands were assigned on the basis of the deuteration shifts and compared with the structural analogues of these compounds. In IR spectra of the free-base porphyrins, the p-sulfonation of phenyl groups results in evident alteration for the phenyl modes and the porphyrin skeleton modes that are strongly coupled with phenyl vibrations. While the p-sulfonation of phenyl groups causes only slight changes for the high-frequency Raman bands (> 850 cm(-1)), dramatic shifts and band splitting were observed in the low-frequency region (< 500 cm(-1)) of Raman spectra. The observed differences of low-frequency Raman spectra were attributed to the alteration of the structure of the porphyrin ring, especially the CalphaCmCalpha bond-angles, by different meso-sulfonatophenyl substitutions. In addition, different packing style of TPPSn molecules in the aggregates is also responsible for the alteration of the vibrational spectra of the aggregated TPPSn.

Raman and UV-visible absorption spectra of ion-paired aggregates of copper porphyrins.

Raman and UV-visible absorption spectra of ion-paired aggregate constructed from two copper porphyrins, copper tetrakis(4-N-methylpyridyl)porphyrin (CuTMPyP) and copper tetrakis(4-sulfonatophenyl)pophyrin (CuTSPP), are reported in this paper. The absorption bands of the aggregate was found exhibiting obvious shift and broadening, which are attributed to the excitonic coupling between the two paired porphyrin rings. The excitonic coupling in the aggregates also induces evident alteration for Raman intensities compared with monomer spectrum. Aggregation results in only small shifts (2-3 cm(-1)) for Raman lines connecting with the vibrations of porphyrin rings, manifesting only slight structural change of porphyrin skeletons. On the other hand, evident downshift (5 cm(-1)) was observed for the Cm-pyridyl stretch mode (1254 cm(-1)) of CuTMPyP, suggesting weakening of the Cm-pyridyl bonds by aggregation. Raman depolarization ratios of the aggregates are different from those of the monomers, implying a lowering of effective symmetry due to the molecular packing in the aggregates.