Power of isotopic fine structure for unambiguous determination of metabolite elemental compositions: In silico evaluation and metabolomic application

In mass spectrometry (MS)-based metabolomics studies, reference-free identification of metabolites is still a challenging issue. Previously, we demonstrated that the elemental composition (EC) of metabolites could be unambiguously determined using isotopic fine structure, observed by ultrahigh resolution MS, which provided the relative isotopic abundance (RIA) of ¹³C, ¹⁵N, ¹⁸O, and ³⁴S. Herein, we evaluated the efficacy of the RIA for determining ECs based on the MS peaks of 20,258 known metabolites. The metabolites were simulated with a ≤25% error in the isotopic peak area to investigate how the error size effect affected the rate of unambiguous determination of the ECs. The simulation indicated that, in combination with reported constraint rules, the RIA led to unambiguous determination of the ECs for more than 90% of the tested metabolites. It was noteworthy that, in positive ion mode, the process could distinguish alkali metal-adduct ions ([M + Na]⁺ and [M + K]⁺). However, a significant degradation of the EC determination performance was observed when the method was applied to real metabolomic data (mouse liver extracts analyzed by infusion ESI), because of the influence of noise and bias on the RIA. To achieve ideal performance, as indicated in the simulation, we developed an additional method to compensate for bias on the measured ion intensities. The method improved the performance of the calculation, permitting determination of ECs for 72% of the observed peaks. The proposed method is considered a useful starting point for high-throughput identification of metabolites in metabolomic research.     

Simultaneous detection of ammonia and humidity using transmission surface plasmon resonance technique

Abstract

Gas sensing by using the transmission surface plasmon resonance (T-SPR) technique was demonstrated. Polyacrylic acid (PAA)/5-nm-thick gold/40-nm-thick silver/polycarbonate grating substrate structure (Sensor A) responded to ammonia; however, it exhibited a strong humidity dependence. Polyvinyl alcohol (PVA)/5-nm-thick gold/40-nm-thick silver/polycarbonate grating substrate structure (Sensor B) as the sensing material was also prepared and it mainly responded to humidity. The T-SPR properties of Sensors A and B were observed simultaneously by a stacking arrangement that enabled us to obtain the responses by using a single spectrophotometer. The ammonia concentration under various humidity conditions could be accurately obtained by simultaneous measurement of Sensors A and B.     

基于假设脱钩区间模型的省际节能减排压力测算以辽宁省为例

参照资源消耗及废物排放与经济增长的定量表达式-IGT方程和IGTX方程,分别推导出资源脱钩指数和二氧化碳排放指数方程.根据脱钩指数,将二氧化碳排放与GDP脱钩程度分为绝对脱钩、相对脱钩和未脱钩三种程度,并构建了假设相对脱钩和假设绝对脱钩区间.以辽宁省1995-2012年间二氧化碳排放量和GDP增长量为对象,分析了二者的脱钩关系.研究发现,除了1997和1999年二者处于相对脱钩状态,其余年份均未脱钩.运用假设脱钩区间模型,分别计算达到相对脱钩和绝对脱钩状态的二氧化碳年排放理想值,并与现值进行比较,得到各年节能减排的压力值.研究结果表明:相对脱钩的压力相对较小,减排压力在0-1671万t之间,占基准年碳排放量的0%-12.23%;绝对脱钩的压力较大,减排压力在320.77-4899.84万t,占基准年碳排放量的2.35%-23.94%.     

地球静止轨道远程交会过程导航性能评估

远程交会是静止轨道共位卫星自主定点置入的关键途径。针对远程交会过程中大距离跨度下相对运动模型的误差信号特性,理论推导了误差的传递机理,给出了相对导航EKF算法期望及噪声特性的定量分析模型。研究表明,确定距离区间存在最优过程噪声量级及其对应的最优滤波性能,且滤波误差与交会距离正相关,可作为全局最优滤波器的定量设计依据,解决了静止轨道远程交会过程EKF导航算法性能的量化评估问题。仿真表明,分析结论正确,相对速度滤波误差全程优于0.005 m/s(1σ),满足交会任务需求。     

Influence of relative humidity on the electrostatic charging of lactose powder mixed with salbutamol sulphate

In this study, electrostatic charging of lactose and its mixtures with salbutamol sulphate (SS) were studied as a function of relative humidity (RH). Powder adhesion onto a steel pipe surface was also investigated. The powders were charged by sliding in a steel pipe. Increase in RH decreased the charging of lactose and mixtures, but the effect on SS was not evident. Furthermore, the charge of the mixtures reversed from negative to positive as RH was increased and remained positive as the samples were again dried. Humidification also changed the adhesion behavior of the mixtures onto the pipe surface.     

Some properties and applications of cumulative Kullback–Leibler information

The cumulative Kullback–Leibler information has been proposed recently as a suitable extension of Kullback–Leibler information to the cumulative distribution function. In this paper, we obtain various results on such a measure, with reference to its relation with other information measures and notions of reliability theory. We also provide some lower and upper bounds. A dynamic version of the cumulative Kullback–Leibler information is then proposed for past lifetimes. Furthermore, we investigate its monotonicity property, which is related to some new concepts of relative aging. Moreover, we propose an application to the failure of nanocomponents. Finally, in order to provide an application in image analysis, we introduce the empirical cumulative Kullback–Leibler information and prove an asymptotic result. Copyright © 2015 John Wiley & Sons, Ltd.     

胜利褐煤Ca~(2+)负载量对其平衡复吸水含量的影响

以胜利褐煤为研究对象,利用XRF、FT-IR等手段,采用灰分、pH值、不同相对蒸气压下的复吸水含量等参数,研究了Ca2+的离子效应对褐煤在不同相对蒸气压下复吸水含量的影响。研究结果表明,煤中Ca2+的负载量随用于交换的钙离子溶液浓度的增大而增加。煤中Ca2+的负载量对煤样的平衡复吸水含量影响较大,Ca2+负载量越大,煤样的平衡复吸水含量越大。相对蒸气压高于92%平衡复吸水含量的主要控制因素为游离水分子与游离水分子之间的相互作用力。相对蒸气压在11%~92%平衡复吸水含量的主要控制因素为金属水簇Ca+(H2O)n与毛细管之间的毛细管作用力。     

含氟磺化双三蝶烯型聚芳醚砜质子交换膜的制备及性能

利用3,3,4,4-四氟二苯砜、十氟联苯、6F-双酚A及6,13-双三蝶烯二酚,通过亲核取代共聚及后磺化方法制备了2个系列不同磺化度的磺化双三蝶烯型聚芳醚砜,并通过氢核磁共振波谱(1H NMR)对其化学结构进行了表征.研究发现,所得磺化聚芳醚砜均表现出了优异的热稳定性.此类膜材料具有优良的机械性能、尺寸稳定性、氧化稳定性及高温低湿度条件下高的质子传导率.透射电子显微镜的结果表明,聚合物主链中大量氟原子的引入显著改善了聚合物的相分离结构,并且随着聚合物主链中氟含量的增加,亲水区域明显增大.这也是含氟磺化双三蝶烯型聚芳醚砜质子交换膜材料在高温低湿度条件下具有高质子传导率的主要原因.     

Effect of relative humidity on current–voltage characteristics of monopolar DC wire-to-plane system

This paper deals with the DC monopolar corona discharge in wire-to-plane geometry under variable humid air conditions. The classical formulas of Townsend commonly used for the current–voltage characteristics were used to determine the various corona parameters for the both polarities of the corona discharge. A circular biased probe has been adapted to the plane and is used to measure the ground plane current density and electric field during the monopolar corona discharge. A new approach to the problem of corona discharge in transmission system has been described in this paper. The effect of varying the humidity and wires diameter is also investigated. The values of the electric field and the current density are maximum beneath the corona wire and decrease when moving away from them and the current–voltage characteristics follow the quadratic Townsend's law. The experimental results show that the monopolar corona discharge is strongly affected by the air humidity. The current density and the electric field are measured and compared with the computed values. The agreement between the calculated values and those obtained experimentally is satisfactory. The per unit electric field and current density are also represented by a unique function.