Effects of surface structure on the molecular projection area. Adsorption of argon and nitrogen onto defective surfaces

This paper studies the effects of surface structure (defective surfaces) on the molecular projection area of argon and nitrogen at 77 K. The determination of the molecular projection area is based on choice of the surface area of the structure studied and the adsorption data obtained from the GCMC simulation. Two methods were used to determine the surface area: the flat surface area that are commonly used in the literature and the geometrical surface area. The molecular projection areas of argon and nitrogen at 77 K vary with pressure over the recommended range for BET plot (reduced pressures from 0.05 to 0.3) and also they varies with the percentage of defects on the surface. Additionally, it is seen that the geometrical surface area method gives molecular projection area of defective surfaces values that are in accordance with the experimental value reported in the literature.     

Comparison of the volatile constituents of Artemisia capillaris from different locations by gas chromatography-mass spectrometry and projection method

The volatile chemical constituents of Artemisia capillaries (an important traditional Chinese medicine) were determined by gas chromatography-mass spectrometry (GC-MS) and sub-window factor analysis (SFA). Seventy-five components were separated and 43 of them were qualitatively and quantitatively determined, which represented about 89.03% of the total content. This profile was then used to identify and assess the consistency of the herb by using an orthogonal projection method. Four different sources of A. capillaries were analyzed and compared with each other. Among the components determined, there were 51 components coexisting in all samples although the relative peak areas of a few showed variations. It is the first time to apply orthogonal projection method to the comparison of different samples, and it reduces the burden of qualitative analysis as well as the subjectivity. The results showed a fair consistency in their GC-MS fingerprint. A. capillaris was distinguished from Artemisia sacrorum L., a possible substitute in traditional Chinese medicine by comparing the fingerprints with each other.     

Simple methods for the optimization of complex‐valued kurtosis as a projection index

With the advancement of modern techniques, complex‐valued data have become more important in chemistry and many other areas. The data collected are often multi‐dimensional. This imposes an increasing demand on the tools used for the analysis of complex‐valued data. In multivariate data analysis, projection pursuit is a useful and important technique that in many cases gives better results than principal component analysis. One important projection pursuit variant uses the real‐valued kurtosis as its projection index and has been shown to be a powerful approach to address different problems. However, using the complex‐valued kurtosis as a projection index to deal with complex‐valued data is rare. This is, to a great extent, due to the lack of simple and fast optimization algorithms. In this work, simple and rapidly executed optimization algorithms for the complex‐valued kurtosis used as a projection index are proposed. The developed algorithms have a variety of advantages: no requirement for sphering or strong‐uncorrelation transformation of the data in advance, no assumption for the latent components (source signals) to be circular or non‐circular, search for maxima or minima on users' requirements, and users having the option to choose uncorrelated scores or orthogonal projection vectors. The mathematical development of the algorithms is described and simulated and real experimental data are employed to demonstrate the utility of the proposed algorithms. Copyright © 2015 John Wiley & Sons, Ltd.     

Predicting ion mobility collision cross sections directly from standard quantum chemistry software

A method is proposed to predict ions' collision cross‐sectional area from properties that are already evaluated in standard quantum chemistry software. Computed molecular isodensity surface areas recover the predictions of existing projection approximations. Computed solvent cavity areas give comparable accuracy. This provides a simplified workflow for assigning ion‐mobility mass spectra.     

A study on the innovative microlens projection lithography applied to the production of microstructures

Microlens projection lithography is a kind of non‐contact projection lithography that uses microlens array components as the projection lenses to produce a large area of microstructural array patterns on photoresisting film. This technology requires partial masking of light on the non‐lens portion of the microlens array, and the conventional approach is through an aligned exposure followed by the plating process that would require accurate positioning equipment, so it is naturally time‐consuming as well as costly in terms of the entire production process. This study applies an innovative technology in the production process that uses a microcircular‐hole array to penetrate a stainless‐steel substrate as the mold, and in collaboration with gas‐assisted thermal pressuring production process that utilizes surface tension of the plastic film to fabricate the hemisphere‐shaped plastic microlens array that is capable of masking light as the projection lens. With such a lens, in collaboration with optic expansion film, Fresnel lens, and millimeter‐grade single‐pattern photomasks, the microlens array projection lithographical optical system is constructed. Using regular millimeter‐grade photomasks, a micrometer‐grade array pattern is successfully fabricated on the photoresist layer through the process of projection exposure and development using such a microlens array projection lithographical optical system. Copyright © 2007 John Wiley & Sons, Ltd.     

Comparative analysis of the volatile components in cut tobacco from different locations with gas chromatography-mass spectrometry (GC-MS) and combined chemometric methods

A combined approach of subwindow factor analysis and orthogonal projection resolution was used to analyze the volatile components of cut tobacco samples from different sources. After extracted with simultaneous distillation and extraction method, the volatile components in cut tobacco from five different locations were detected by GC-MS. Then, the qualitative and quantitative analysis of the volatile components of cut tobacco from Changde area was completed with the help of subwindow factor analysis resolving two-dimensional original data into pure mass spectra and chromatograms. One hundred and two volatile components among 138 separated peaks were identified and quantified, accounting for about 88.90% of the total content. Finally, orthogonal projection method was used to extract the common peaks from different locations. Among the identified components, there were 74 components coexisting in five studied samples although the relative content of each component showed difference to some extent. The results showed a fair consistency in their GC-MS fingerprints. It was the first time to apply orthogonal projection method to compare different cut tobacco samples, and it reduced the burden of qualitative analysis as well as the subjectivity. The obtained results proved the combined approach powerful for the analysis of complex cut tobacco samples. The developed method can be used to compare the sameness and differences of cut tobacco from different sources and for quality control of cigarette production and materials.     

氮化硅陶瓷烧结微结构演化的同步辐射CT实时研究

利用同步辐射CT (SR-CT)技术, 在氮化硅陶瓷样品烧结过程中对其进行实时投影成像, 并应用滤波反投影算法和数字图像处理技术, 得到了样品在整个烧结过程中内部微结构演化的二维和三维重建图像, 实现了对陶瓷固相烧结过程实时、无损的观测. 通过重建图像清晰观测到了陶瓷样品在烧结三个阶段中颗粒接触、烧结颈形成、晶粒和气孔长大、气孔球化并收缩等烧结现象; 统计了样品在不同烧结时刻的孔隙率, 得到了孔隙率随烧结时间对数的变化曲线, 并根据曲线分析了样品在不同烧结时刻致密化速率的变化, 得到了烧结中期孔隙率和时间对数的线性关系. 实验的结果和现有烧结理论相吻合, 并为进一步完善烧结理论提供了有效的实验数据.     

结合直观推导式演进特征投影法分析原油中非烃结构和含量

提出一种分析原油非烃结构和含量的方法。用直观推导式演进特征投影法分辨有关二维数据以获得非烃的纯色谱和纯质谱,再将所获质谱在标准质谱库中检索,并结合色谱保留指数分析等来进行单个非烃化合物结构鉴定;利用实验数据,根据分辨获得的纯色谱峰面积所建立的规一化模型,进行非烃化合物定量分析。用本法确定了一原油样品中168个含氮化合物和该油样一个馏分中60个其它非烃化合物的结构和含量。本方法具有系统分析原油非烃结构和含量的通用性;标准化合物加标回收实验表明,其准确度很好。     

色谱数据可视化及天然植物药指纹特征发现方法

提出一类色谱分析数据可视化方法,并用于发现天然植物药的化学指纹特征。选取中药材川芎作为典型研究对象,采用核主成分分析和空间投影变换法对色谱分析数据进行预处理,提取特征信息,再利用二维灰度映像对变换后的数据进行可视化表达,发现其化学指纹特征,从而直接反映出药材质量类别间的化学模式差异。将该方法用于辨识34个不同产地及等级的川芎样品,结果令人满意,证明其具有视觉模式分辨优点,是表达隐含特征指纹和辨识复杂化学物质体系的有力工具。     

光谱多元分析的校正模型检验及干扰物的检出

提出了一种在校正模型不确定时分析体系的光谱多元分析方法,首先构造投影阵以检验校正模型的合理性,通过检验可以发现分析体系是否含有其它不纯物,继用不纯物在投影空间中的矢量与可能存在物质的投影光谱进行检索比较,检出不纯物并测出各组份含量.将此法应用于3个分析体系,获得满意的结果.     

Irreducible representation and projection operator application to understanding nonlinear optical phenomena: hyper-Raman, sum frequency generation, and four-wave mixing spectroscopy

Symmetry plays an essential role in understanding optical activities of a molecule in infrared and Raman vibrational spectroscopy as well as in nonlinear optical vibrational spectroscopy. Each vibrational mode belongs to an irreducible representation of the underlying symmetry group. In this paper, using the alpha-helical polypeptide symmetry as an example, we calculate all the third rank nonzero hyper-Raman tensors as well as the infrared and Raman tensors by applying the projection operators to each irreducible species. We demonstrate that the projection operator method provides selection rules for the infrared, Raman, and hyper-Raman vibrational transitions and also other nonlinear optical spectroscopy such as sum frequency generation and the four-, five-, and six-wave mixing coherent vibrational transitions. Specific expressions for all nonzero elements of the corresponding nonlinear susceptibility tensors in a laboratory-fixed coordinate frame are also deduced.     

投影边缘在硝基苯类化合物构效关系研究中的应用

在三维投影的基础上,对投影的边缘进行了描述,并以其进行了定量结构活性相关研究.实验结果表明,与Am指数、指示变量和量化参数相结合,可使其数学模型得到明显提高.通过人工神经网络对硝基苯类化合物的毒性进行预测,结果令人满意.     

桂郁金与桂莪术挥发油的色谱指纹图谱比较

应用化学计量学方法对中药桂郁金与桂莪术挥发油的色谱指纹图谱进行了比较分析。对样品特征峰数据进行奇异值分解,提取第一主成分抽象光谱后,以固定色谱窗口尺寸的另一样品数据构造正交投影阵,用提取的抽象光谱进行投影,移动窗口获取投影残差长度,判定两样品中有无相同的化学成分。经比较,桂郁金和桂莪术的指纹图谱中分别有11和7种化学成分单独存在,两者共有的化学成分有27种。     

Water gradient profiles at bean plant roots determined by neutron beam analysis

Summary We present profiles of the water gradient near the roots of bean plants measured by neutron beam analysis. Three kinds of bean plants were grown in cylindrical aluminum containers and were irradiated by thermal neutrons from a research reactor, JRR-3M, installed at Japan Atomic Energy Research Institute. After penetrating the sample, neutrons were converted to light by a fluorescent converter and the resulting photons were counted by a cooled CCD camera. Taking the projection images at different angles of the samples, CT images as well as simple projection images were constructed. It is seen here, for the first time, that water is significantly concentrated within the first 1 mm from the root surface in all three kinds of the plants. Soybean root grown under stress from added aluminum was studied by calculating root volumes and total root surface area from the spatial images. The suppression in root development as calculated from this nondestructive in-situ method correlates well with destructive techniques.     

The projection linkage between the spinal dorsal horn neurons and both the solitary tract and dorsal column nuclei

Electrical stimulation of the solitary tract nucleus (SN) and dorsal column nuclei (DCN) as well as microelectrode recording from the lumbal spinal dorsal horn have been used to find and identify the axonal projection of and the afferent innervation on the spinal neurons of pentobarbital-anesthetized rats. A total of 92 neurons was recorded and identified mainly in laminae III-V of the lumbar spinal dorsal horn. Of them, 38 neurons were activated antidromically from stimulation of both the SN and DCN. The other 54 neurons responded synaptically to both the SN and DCN stimulations. The initial antidromic responses of 8 neurons in the first group were followed by one or more responses synaptically driven from the SN and/or DCN stimulation. Conduction velocities were in the range of A delta fibers, but faster in the antidromic responses and slower in the synaptic responses. These results indicate that (i) some spinal neurons issue branched axons of larger-sized A delta fibers and double project to both the SN and DCN; (ii) some of these double projection neurons receive in turn smaller A delta fiber innervation from the SN and/or DCN; and (iii) some other neurons in the spinal cord are dually innervated by smaller A delta fibers originating from both nuclei.