基于高通量解析算法的复杂样品重叠气相色谱-质谱信号的快速分析

化学计量学算法为重叠气相色谱-质谱(GC-MS)信号的解析提供了有效手段,但其在计算过程中一般需要将数据进行分段处理,然后只对信号的某些区间进行解析,难以实现真正意义上的高通量分析。该文结合移动窗口目标转换因子分析(MWTTFA)和非负免疫算法(NNIA),建立了一种高通量解析方法。首先,根据所有可能存在的目标组分的标准质谱信息,利用MWTTFA检验复杂信号中存在的组分,并确定目标组分的质谱信息和洗脱时间区域。以得到的质谱信息作为后续计算的输入值,利用NNIA解析得到相应的色谱信息。采用快速升温程序对17种和42种农药混合标准样品的GC-MS信号进行分析,利用所建立的方法可在10 min内得到全部组分的色谱和质谱信息。     

镉化合物的~(113)Cd屏蔽张量2-氨基二甲基吡啶镉单晶的研究

2-氨基二甲基吡啶镉的单晶已被单晶定向的~(113)Cd核磁共振进行了研究。在CdCl_2+2-氨基二甲基吡啶中对于两个氯-四个氮的~(113)Cd的屏蔽张量元素分别是σ_(33)=368,σ_(22)=266,和σ_(11)=236×10~(-6)。     

脑胶质瘤磁共振弥散张量成像定量参数与VEGF、MMP-9表达的相关性

本研究旨在分析脑胶质瘤患者的磁共振弥散张量成像(DTI)参数与病变组织血管内皮生长因子(VEGF)和基质金属蛋白酶-9(MMP-9)表达的相关性,以及DTI参数对脑胶质瘤进行分级诊断的价值.根据病理分级将102例脑胶质瘤患者分为低级别组(47例)和高级别组(55例),均行MRI和DTI检查,定量测定表观弥散系数(ADC...     

Protein dielectrophoresis: Key dielectric parameters and evolving theory

Globular proteins exhibit dielectrophoresis (DEP) responses in experiments where the applied field gradient factor ∇E² appears far too small, according to standard DEP theory, to overcome dispersive forces associated with the thermal energy kT of disorder. To address this a DEP force equation is proposed that replaces a previous empirical relationship between the macroscopic and microscopic forms of the Clausius–Mossotti factor. This equation relates the DEP response of a protein directly to the dielectric increment δε⁺ and decrement δε⁻ that characterize its β-dispersion at radio frequencies, and also indirectly to its intrinsic dipole moment by way of providing a measure of the protein's effective volume. A parameter Γ_pw, taken as a measure of cross-correlated dipole interactions between the protein and its water molecules of hydration, is included in this equation. For 9 of the 12 proteins, for which an evaluation can presently be made, Γ_pw has a value of ≈4600 ± 120. These conclusions follow an analysis of the failure of macroscopic dielectric mixture (effective medium) theories to predict the dielectric properties of solvated proteins. The implication of a polarizability greatly exceeding the intrinsic value for a protein might reflect the formation of relaxor ferroelectric nanodomains in its hydration shell.     

New algorithm for tensor contractions on multi‐core CPUs,GPUs, and accelerators enables CCSD and EOM‐CCSD calculations with over 1000 basis functions on a single compute node

A new hardware‐agnostic contraction algorithm for tensors of arbitrary symmetry and sparsity is presented. The algorithm is implemented as a stand‐alone open‐source code libxm . This code is also integrated with general tensor library libtensor and with the Q‐Chem quantum‐chemistry package. An overview of the algorithm, its implementation, and benchmarks are presented. Similarly to other tensor software, the algorithm exploits efficient matrix multiplication libraries and assumes that tensors are stored in a block‐tensor form. The distinguishing features of the algorithm are: (i) efficient repackaging of the individual blocks into large matrices and back, which affords efficient graphics processing unit (GPU)‐enabled calculations without modifications of higher‐level codes; (ii) fully asynchronous data transfer between disk storage and fast memory. The algorithm enables canonical all‐electron coupled‐cluster and equation‐of‐motion coupled‐cluster calculations with single and double substitutions (CCSD and EOM‐CCSD) with over 1000 basis functions on a single quad‐GPU machine. We show that the algorithm exhibits predicted theoretical scaling for canonical CCSD calculations, O (N ⁶), irrespective of the data size on disk. © 2017 Wiley Periodicals, Inc.     

近黎奇梯度孤立子的分类

本文研究黎奇梯度孤立子的分类问题.利用与文献[11]类似的方法,在Bach张量等于零的条件下,对于n≥5,证明了流形是Einstein的或者Weyl曲率张量是调和的.     

l k,s -Singular values and spectral radius of rectangular tensors

The real rectangular tensors arise from the strong ellipticity condition problem in solid mechanics and the entanglement problem in quantum physics. In this paper, we study the singular values/vectors problem of real nonnegative partially symmetric rectangular tensors. We first introduce the concepts of l ^k,s -singular values/vectors of real partially symmetric rectangular tensors. Then, based upon the presented properties of l ^k,s -singular values /vectors, some properties of the related l ^k,s -spectral radius are discussed. Furthermore, we prove two analogs of Perron-Frobenius theorem and weak Perron-Frobenius theorem for real nonnegative partially symmetric rectangular tensors.     

Some classes of Kenmotsu manifolds with respect to semi-symmetric metric connection

In this paper, we study conharmonic curvature tensor in Kenmotsu manifolds with respect to semi-symmetric metric connection and also characterize conharmonically flat, conharmonically semi-symmetric and φ-conharmonically flat Kenmotsu manifolds with respect to semi-symmetric metric connection.     

EXISTENCE OF MULTIPLE POSITIVE SOLUTIONS FOR SEMILINEAR ELLIPTIC SYSTEMS INVOLVING m CRITICAL HARDY-SOBOLEV EXPONENTS AND m SIGN-CHANGING WEIGHT FUNCTION

In this article, we consider a class of degenerate quasilinear elliptic problems with weights and nonlinearity involving the critical Hardy-Sobolev exponent and one sign- changing function. The existence and multiplicity results of positive solutions are obtained by variational methods.     

近黎奇梯度孤立子的分类

本文研究黎奇梯度孤立子的分类问题. 利用与文献[11]类似的方法, 在Bach张量等于零的条件下, 对于n ≥ 5, 证明了流形是Einstein的或者Weyl曲率张量是调和的.