Quantitative structure–ion intensity relationship strategy to the prediction of absolute levels without authentic standards

The lack of authentic standards represents a major bottleneck in the quantitative analysis of complex samples. Here we propose a quantitative structure and ionization intensity relationship (QSIIR) approach to predict the absolute levels of compounds in complex matrixes. An absolute quantitative method for simultaneous quantification of 25 organic acids was firstly developed and validated. Napierian logarithm (LN) of the relative slope rate derived from the calibration curves was applied as an indicator of the relative ionization intensity factor (RIIF) and serves as the dependent variable for building a QSIIR model via a multiple linear regression (MLR) approach. Five independent variables representing for hydrogen bond acidity, HOMO energy, the number of hydrogen bond donating group, the ratio of organic phase, and the polar solvent accessible surface area were found as the dominant contributors to the RIIF of organic acids. This QSIIR model was validated to be accurate and robust, with the correlation coefficients (R²), R² adjusted, and R² prediction at 0.945, 0.925, and 0.89, respectively. The deviation of accuracy between the predicted and experimental value in analyzing a real complex sample was less than 20% in most cases (15/18). Furthermore, the high adaptability of this model was validated one year later in another LC/MS system. The QSIIR approach is expected to provide better understanding of quantitative structure and ionization efficiency relationship of analogous compounds, and also to be useful in predicting the absolute levels of analogous analytes in complex mixtures.     

Optimization of quantum noise by completing the square of multiple interferometer outputs in quantum locking for gravitational wave detectors

The quantum locking technique, which uses additional short low-loss sub-cavities, is effective in reducing quantum noise in space gravitational wave antenna DECIGO. However, the quantum noise of the main interferometer depends on the control systems in the sub-cavities. Here we demonstrate a new method to optimize the quantum noise independently of the feedback gain by completing the square of multiple interferometer outputs in the quantum locking system. We successfully demonstrate in simulations that this method is effective in optimizing the homodyne angle to the best quantum-noise-limited sensitivity.     

强相关数据回归函数的小波估计

讨论了在强相关数据情形下对回归函数的小波估计,并且给出了估计量的均方误差的一个渐近展开表示式． 对研究估计量的优劣,所推导的近似表示式显得非常重要．对一般的回归函数核估计,如果回归函数不是充分光滑,这个均方误差表示式并不成立A·D2但对小波估计,即使回归函数间断连续,这个均方误差表示式仍然成立．因此,小波估计的收敛速度要比核估计来得快,从而小波估计在某种程度上改进了现有的核估计．     

主成分回归和偏最小二乘法在高炉冶炼中的应用

以邯郸钢铁公司2 000 m3高炉采集的数据为样本,采用主成分回归(PCR)方法研究了各运行参数对高炉铁水含硅量的贡献,实现了高维复杂数据的降维.考虑到偏最小二乘法(PLS)在处理多重共线性数据中的优势,利用PLS对高炉铁水含硅量进行预测.结果表明,主成分回归和偏最小二乘法在对高炉冶炼过程中产生的大量数据的处理具有其独到的优势,取得了显著的效果.     

链状脂肪醚的17O-NMR化学位移研究

按甲基醚、乙基醚、正丙基醚、异丙基醚和叔丁基醚等五大类,提出了计算链状脂肪醚¹⁷O-NMR化学位移的公式：δcal =δ0n+Δα+ Δβ+Δγ,并通过线性回归法结合最小二乘法得到29种取代基的参数,计算结果用以上五大类147种化合物的147个¹⁷ O-NMR化学位移数据为样本点作回归检验,置信度为99.5%,计算误差Δδ小于5.0（相对误差小于0.5%）的¹⁷O-NMR化学位移计算值约占90%.     

并列双方柱绕流的大涡模拟及频谱分析

应用二阶全展开ETG有限元离散格式与大涡模拟相结合的方法,对间距比为1.5情况下的并列双方柱绕流进行了数值模拟．由王小华、何钟怡提出的二阶全展开ETG有限元方法通过对N-S方程中的时变项进行Taylor展开,从而把时间导数用空间导数来代替,其作用相当于引入了人工粘性．计算得到了不同时刻的流线图,给出了两方柱的阻力系数、升力系数以及两对称点上流向速度随时间的变化历程,并采用谱分析的方法研究了对称边界条件下并列双方柱绕流的频谱对称性问题．为了消除初始条件的影响,在所取样本中去除了计算中初始段的数据,分别分析了阻力系数、升力系数以及两对称点上流向速度的频谱．结果表明:对称边界条件下,双方柱绕流运动参量的时域过程虽然是不对称的,但频域过程却是对称的．     

超对称WKB近似与一维无限深势阱

证明了一维无限深势阱为非形状不变势.采用超对称WKB近似,得到了一维无限深势阱的精确能谱公式.计算结果表明,把势场具有形状不变性作为超对称WKB近似能够给出精确能谱的充要条件,是一个过强的提法,需要加以弱化.     

用傅里叶变换红外光谱测定汽油有关性质

用傅里叶变换红外光谱仪（FTIR）,在1550－660cm^-1波数范围内,采用化学计量学的偏最小二乘法（PLS）,测定汽油的辛烷值（RON）、密度、馏程（50％、90％）、芳烃、烯烃等质量性质。 试验结果表明,实验室标准方法测定的真值和红外光谱预测值的相关性好,检验结果符合国家标准方法的再现性要求。     

独立增量过程的一个强逼近定理

该文给出了独立增量过程的一种强逼近定理,由此得到相应的ｓｔｒａｓｓｅｎ重对数律．     

最佳拉丁方与高级原幻方

本文证明了 (n ,2 ) =(n ,3) =1时 ,有n阶的正交的最佳拉丁方。若n =4k ,或n是个不为 3的奇数 ,则有n阶的正交的高级原幻方