Sample cleanup-free determination of mycophenolic acid and its glucuronide in serum and plasma using the novel technology of ultra-performance liquid chromatography-electrospray ionization tandem mass spectrometry

Mycophenolic acid (MPA) is an immunosuppressant drug which powerfully inhibits lymphocyte proliferation. Since the early 1990s it has been used to prevent rejection in organ transplantation. The requirement of therapeutic drug monitoring shown in previous studies raises the necessity of acquiring accurate and sensitive methods to measure MPA and its major metabolite mycophenolic acid glucuronide (MPAG).The authors developed a sample cleanup-free, rapid, and highly specific method for simultaneous measurement of MPA and MPAG in human plasma and serum using the novel technology of ultra-performance liquid chromatography-electrospray ionization tandem mass spectrometry. MPA- and MPAG-determinations were performed during a 2.0-min run time. Multiple calibration curves for the analysis of MPA and MPAG exhibited consistent linearity and reproducibility in the range of 0.05-100 (r > 0.999) mg L⁻¹ and 4-4000 mg L⁻¹ (r > 0.999), respectively. Limits of Detection were 0.014 mg L⁻¹ for MPA and 1.85 mg L⁻¹ for MPAG. Lower Limits of Quantification were 0.05 mg L⁻¹ for MPA and 2.30 mg L⁻¹ for MPAG. Interassay imprecision was <10% for both substances. Mean recovery was 103.6% (range 78.1-129.7%) for MPA and 111.1% (range 73.0-139.6%) for MPAG. Agreement was good for MPA and MPAG between the presented method and a validated HPLC-MS/MS method. The Passing-Bablok regression line for MPA and MPAG was HPLC-MS/MS = 1.14 UPLC-MS/MS—0.14 [mg L⁻¹], r = 0.96, and HPLC-MS/MS = 0.77 UPLC-MS/MS + 0.50 [mg L⁻¹], r = 0.97, respectively. This sample cleanup-free and robust LC-MS/MS assay facilitates the rapid, accurate and simultaneous determination of MPA and MPAG in human body fluids.     

New implementations of MRCI in semiempirical frameworks

Multireference configuration interaction with single and double excitations (MRCISD) as well as its analytic CI gradients has been implemented in the semiempirical framework. The hole‐particle symmetry and a mixed driven model for computing coupling coefficients have been used in the new code that allows us to perform MRCI and gradient calculations with higher efficiency and less storage requirements. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010     

CI作业中的群体行为管理──名牌策划与品牌管理（Ⅱ）

ＣＩ战略成功导入的关键，是对企业内部ＣＩ作业群体的行为进行系统、科学的管理。本文在首先提出企业内部群体行为管理假说的基础上，借鉴系统科学的相关思想，就ＣＩ作业过程中群体行为管理的基本方法，作了较为深入，全面的探讨。     

Prospective elementary teachers’ claiming in responses to false generalizations

When faced with a false generalization and a counterexample, what types of claims do prospective K-8 teachers make, and what factors influence the type and prudence of their claims relative to the data, observations, and arguments reported? This article addresses that question. Responses to refutation tasks and cognitive interviews were used to explore claiming. It was found that prospective K-8 teachers’ claiming can be influenced by knowledge of argumentation; knowledge and use of the mathematical practice of exception barring; perceptions of the task; use of natural language; knowledge of, use of, and skill with the mathematics register; and abilities to technically handle data or conceptual insights. A distinction between technical handlings for developing claims and technical handlings for supporting claims was made. It was found that prudent claims can arise from arguer-developed representations that afford conceptual insights, even when searching for support for a different claim.     

Theoretical study of valance photoelectron spectra of hypoxanthine, xanthine, and caffeine using direct symmetry-adapted cluster/configuration interaction methodology

UV photoelectron spectra of hypoxanthine, xanthine, and caffeine, up to 20 eV, were calculated and compared with the experimental spectra reported in literature. The calculations were performed using a novel version of the quantum mechanical symmetry-adapted cluster/configuration interaction (SAC-CI) method termed, direct SAC-CI. The Duning/Huzinaga valance double-zeta D95+(d,p) Gaussian basis set was also employed with this method. The ionization energies and intensities were calculated, and the corresponding spectral bands were assigned. Natural bonding orbital (NBO) calculations were employed for better spectral band assignment. The calculated ionization energies and intensities reasonably produced the experimental photoelectron spectra.     

Effect of Opacity on the Solar Spectral Line of C I 165.7 nm by Escape Factor Treatment

In this article, we report that by using the intensity ratio of the (2-2) to (1-2) component of CI emission lines at about 165.7 nm, we determined the optical depth at the line center of the (2-2) component of CI emission lines by escape factor treatment. The optical depth at the line center of the (2-2) component is calculated to be 0.9998, which is a more reasonable value of solar spectral lines than the value that has been reported. The variation of the optical depth at the line center for different positions from the solar limb is discussed. Using the measured abundance of carbon and the results of ionization balance calculations, we estimate the electron density in the CI emitting region. The density of hydrogen is estimated in the CI emitting region by this method, and is testified to be a better value than the value that has been reported. This discussion will be significant in the analysis of opacity on the solar ultraviolet (UV) or extreme-ultraviolet (EUV) spectrum.     

一类重尾风险因子的模拟及其投资高风险值和置信区间的估计

由于金融市场中的日周期或短周期对数回报率的样本数据多数呈现胖尾分布，于是现有的正态或对数正态分布模型都在不同程度上失效，为了准确模拟这种胖尾分布和提高投资风险估计及金融管理，本文引进了一种可根据实际金融市场数据作出调正的蒙特卡洛模拟方法．这个方法可以有效地复制金融产品价格的日周期对数回报率数据的胖尾分布．结合非参数估计方法，利用该模拟方法还得到投资高风险值以及高风险置信区间的准确估计。     

Benchmark full configuration interaction calculations on N2

Summary Valence Full Configuration Interaction (FCI) calculations are reported for the N₂ molecule with a 4s3p triple-zeta basis set at different distances. The size of the FCI space is more than 225 000 000 symmetry-adapted Slater determinants. The computation requires about 1400 s of c.p.u. time per iteration on a CRAY C90, and is one of the largest FCI calculations ever converged. Our results, as is in general the case for FCI computations, can be used to test the performance of approximated methods used to study electronic correlation in molecules. The authors of this paper have agreed to not receive the proofs for correction.     

A theoretical characterization of the structure formation enthalpy,and fluzional behaviour of B2H6 and AlBH6

Summary A comprehensive study of the binary association complexes B₂H₆ and AlBH₆ has been performed by ab initio molecular orbital theory. Reliable formation enthalpies can be computed only be extended basis sets and a reasonably complete account of correlation. The greater stability towards neutral dissociation of AlBH₆ with respect to B₂H₆ obtained at the Hartree-Fock level employing the 6-21G^* basis set ( 10 kcal/mol) is reduced to only 2 kcal/mol when the basis set is sufficiently saturated and correlation energy properly included. The value of the activation energy for hydrogen scrambling in AlBH₆ is much less sensitive to the method used, although correlation still plays a significant rôle reducing the potential energy barrier from 11.4 to 7.7 kcal/mol.