保留时间两点校正反相高效液相色谱法测定持久性有机污染物的正辛醇-水分配系数

采用改进的反相高效液相色谱法(RP-HPLC)测定了持久性有机污染物(POPs)包括多环芳烃(PAHs)、多氯二苯并二恶英(PCDDs)、多氯二苯并呋喃(PCDFs)和十溴二苯乙烷(DBDPE)等的正辛醇-水分配系数(logKow)。采用保留时间双点校正法(DP-RTC)校正因色谱柱老化等引起的保留时间漂移。以37种有可靠logKow实验值的苯系物、PAHs、PCDD/Fs类似物为模型化合物,建立了logKow和外推至纯水相的保留因子logkw的定量结构-色谱保留关系(QSRR)模型,回归方程为logKow=(1.18±0.02)logkw+(0.36±0.11),其相关系数(R2)为0.985,交叉验证相关系数(R2cv)为0.983,标准偏差(SD)为0.16。进而,用4个已有可靠logKow实验值的验证化合物(联苯、芴、PCDD 1和PCDF 114)对模型进行了外部验证,表明RP-HPLC测得的logKow值与摇瓶法/慢搅法结果有很好的一致性,尤其是对疏水性强的化合物。采用该模型测定了29种特别受关注的POPs的logKow值,这些化合物的logKow实验值均未见报道。所建立的DP-RTC-HPLC是测定强疏水性POPs的logKow值的一种值得推荐的方法。     

Centerband-Only Detection of Exchange NMR with Natural-Abundance Correction Reveals an Expanded Unit Cell in Phenylalanine Crystals

The NMR pulse sequence CODEX (centerband-only detection of exchange) is a widely used method to report on the number of magnetically inequivalent spins that exchange magnetization via spin diffusion. For crystals, this rules out certain symmetries, and the rate of equilibration is sensitive to distances. Here we show that for ¹³C CODEX, consideration of natural abundance spins is necessary for crystals of high complexity, demonstrated here with the amino acid phenylalanine. The NMR data rule out the C₂ space group that was originally reported for phenylalanine, and are only consistent with a larger unit cell containing eight magnetically inequivalent molecules. Such an expanded cell was recently described based on single crystal data. The large unit cell dictates the use of long spin diffusion times of more than 200 seconds, in order to equilibrate over the entire unit cell volume of 1622 ų.     

Single image non-uniformity correction using compressive sensing

A non-uniformity correction (NUC) method for an infrared focal plane array imaging system was proposed. The algorithm, based on compressive sensing (CS) of single image, overcame the disadvantages of “ghost artifacts” and bulk calculating costs in traditional NUC algorithms. A point-sampling matrix was designed to validate the measurements of CS on the time domain. The measurements were corrected using the midway infrared equalization algorithm, and the missing pixels were solved with the regularized orthogonal matching pursuit algorithm. Experimental results showed that the proposed method can reconstruct the entire image with only 25% pixels. A small difference was found between the correction results using 100% pixels and the reconstruction results using 40% pixels. Evaluation of the proposed method on the basis of the root-mean-square error, peak signal-to-noise ratio, and roughness index (ρ) proved the method to be robust and highly applicable.     

辉光放电质谱分析中质谱干扰及其校正方法的现状

详细地介绍了辉光放电质谱分析中的质谱干扰如同量异位素、多原子离子和多电荷离子干扰。从同位素选择、高分辨率仪器、碰撞诱导解离、离子源冷却、数学方法校正、放电气体更换和放电气体纯度提高等方面对辉光放电质谱的质谱干扰校正方法的现状进行了评述(引用文献共68篇)。     

Boundedness and convergence of perturbed corrections for helium-like ions in ground states

Applying the improved Rayleigh SchrSdinger perturbation theory based on an integral equation to helium-like ions in ground states and treating electron correlations as perturbations, we obtain the second-order corrections to wavefunctions consisting of a few terms and the third-order corrections to energicity. It is demonstrated that the corrected wavefunctions are bounded and quadratically integrable, and the corresponding perturbation series is convergent. The results clear off the previous distrust for the convergence in the quantum perturbation theory and show a reciprocal development on the quantum perturbation problem of the ground state helium-like systems.     

Noise effect on Grover algorithm

The decoherence effect on Grover algorithm has been studied numerically through a noise modelled by a depolarizing channel. Two types of error are introduced characterizing the qubit time evolution and gate application, so the noise is directly related to the quantum network construction. The numerical simulation concludes an exponential damping law for the successive probability of the maxima as time increases. We have obtained an allowed-error law for the algorithm: the error threshold for the allowed noise behaves as ε_th(N) ∼1/N^1.1 (N being the size of the data set). As the power of N is almost one, we consider the Grover algorithm as robust to a certain extent against decoherence. This law also provides an absolute threshold: if the free evolution error is greater than 0.043, Grover algorithm does not work for any number of qubits affected by the present error model. The improvement in the probability of success, in the case of two qubits has been illustrated by using a fault-tolerant encoding of the initial state by means of the [[7,1,3]] quantum code.     

Production and Application of the Langmuir Aggregates of Eosine with Cetyl Trimethyl Ammonium Bromide

The procedure of microphase adsorption–spectral correction is applied to the interaction of eosine Y (EO) to the micelles of cetyl trimethyl ammonium bromide (CTAB). The Langmuir aggregation of EO on CTAB occurs owing to microelectrostatic attraction. The results have shown that at pH 3.8, monomeric and micellar aggregates have the structure EO₅·CTAB₂ and (EO₅·CTAB₂)₃₉. The adsorption constant of an aggregate is 7.01·10⁵, its molar absorption coefficient is = 8.8·10⁴ liters·mole^–1·cm^–1 at 550 nm. Application of the aggregation of EO on CTAB gives satisfactory results for quantitative determination of cation surfaceactive agents (surfactants).     

S-wave baryons in an equally mixed scalar-vector square root potential model of independent quarks

A relativistic model of independent quarks based on Dirac equation with an equally mixed scalar-vector square root confining potential is used to compute the quark core contributions to the static properties like magnetic moments, charge radii and axial vector coupling constant ratios of the baryon octet. The results obtained with appropriate corrections due to centre-of-mass motion agree fairly well with experimental values. The model is also extended to the study of magnetic moments of the quark core of baryons in the charmed andb-flavoured sectors and the overall predictions so obtained compare well with other model predictions.     

Improved DOSY NMR data processing by data enhancement and combination of multivariate curve resolution with non-linear least square fitting

The quality of DOSY NMR data can be improved by careful pre-processing techniques. Baseline drift, peak shift, and phase shift commonly exist in real-world DOSY NMR data. These phenomena seriously hinder the data analysis and should be removed as much as possible. In this paper, a series of preprocessing operations are proposed so that the subsequent multivariate curve resolution can yield optimal results. First, the baseline is corrected according to a method by Golotvin and Williams. Next, frequency and phase shift are removed by a new combination of reference deconvolution (FIDDLE), and a method presented by Witjes et al. that can correct several spectra simultaneously. The corrected data are analysed by the combination of multivariate curve resolution with non-linear least square regression (MCR-NLR). The MCR-NLR method turns out to be more robust and leads to better resolution of the pure components than classic MCR.     

Simultaneous Determination of the Content of Iron and Zinc by the Spectral Correction Technique with the Use of Dibromo-o-Nitrophenylfluorone

Reactions between Fe(II) and dibromo-o-nitrophenylfluorone (DBNPF) and also between Zn(II) and DBNPF are sensitive at pH 9 in the presence of Triton X-100. The simultaneous determination of the Fe and Zn content by the spectral correction technique is shown. For analysis of water, plant, and hair samples, the reaction is selective in the presence of triethanolamine and thiourea. The recovery of Fe and Zn is between 88 and 108% and between 90.5 and 107%, and their relative standard deviation is less than 10 and 5.9%, respectively. The method makes it possible to carry out analysis of the solutions of two complexes and easily determine their characteristic constants such as the composition ratio, molar extinction ratio (), and stepwise stability constant (K).