Focused enumeration and assessing the structural diversity of scaffold libraries: conformationally restricted bicyclic secondary diamines

Comprehensive enumeration of conformationally restricted bicyclic secondary diamines (CRDA) was performed within defined structural limits, yielding a library of all theoretically possible compounds of this class, potentially useful as building blocks for drug design. In order to assess structural diversity of the generated library, molecular geometries of the library members were optimized using DFT calculations. It was shown that the distance between the amino groups and their relative orientation in space vary widely over the whole library, which might be beneficial for diversity-oriented conformational restriction approach in drug discovery. There are many representatives of "three-dimensional" scaffolds in the CRDA library. Selected literature data on biological activity of the known CRDA derivatives were discussed, demonstrating utility of the CRDA scaffold hopping in drug design.     

基于局部结构模型库的建筑物LiDAR点云去噪

通过研究建筑物结构中点、线基本结构模型,构建了相应的基本结构模型库。为了验证该模型库的有效性,利用模型库产生的仿真数据构造训练数据实现了一种在K-SVD框架下的建筑物屋顶LiDAR点云数据去噪方法。实验结果表明,所构建的建筑物模型库对建筑物点云数据具有非常好的表示能力,能够有效地应用于点云数据的去噪。     

微机上实用蒙特卡罗抽样库

描述一个实用蒙特卡罗抽样库(MCSL).它可以提供:伪随机数产生的优良算法和程序;重要分布的最佳随机抽样方法和程序;在粒子输运问题中位置、能量、方向的常用分布的抽样程序.还配有一个专门的抽样库检验系统.它在微机上运行,安装简单,使用方便,有较强的实用性和可移植性.     

面向课堂教学的大学物理属性素材库设计

借助于计算机编程语言的面向对象属性概念提出了一种面向课堂教学的大学物理知识点属性素材库设计.利用这种素材库能够克服当前素材库使用中表现出的某些不足,使任课教师在保留自己原有上课风格的基础上能够灵活使用各类素材,使课堂更加生动,进一步提高教学效果.     

Bifunctional scaffolds as templates for synthetic combinatorial libraries

Summary A small-molecule synthetic combinatorial library was designed and synthesized that features potential pharmacophores attached to a variety of small cyclic scaffolds. The synthesis of the library involved randomization of three types of building blocks: 20 amino acids, 10 aromatic hydroxy acids and 21 alcohols, totaling a library complexity of 4200 compounds. Mitsunobu polymer-supported etherification was used in the last randomization. The library compounds were attached to beads via an ester-bond linkage enabling both on-bead as well as in-solution screening. When the library was tested against a model target, streptavidin, specific binders were found. The structures of the most active compounds were determined from the fragmentation pattern in MS/MS experiments.Abbreviations DCM dichloromethane - DEAD diethyl azodicarboxylate - DIAD diisopropyl azodicarboxylate - DIC diisopropyl carbodiimide - DMF dimethylformamide - Fmoc fluorenylmethyloxycarbonyl - HOBt N-hydroxybenzotriazole - MeOH methanol - PPh₃ triphenylphosphine - t-Bu tert-butyl - TFA trifluoroacetic acid - TG TentaGel-S-OH 130-m resin - THF tetrahydrofuran     

Phosphorus-based combinatorial libraries: Use of amino acid derivatives as synthons

Summary Phosphorus has been used as a scaffold to prepare combinatorial libraries of phosphoramidates in which one of the diversity elements resulted from derivatives of amino acids. A small library was prepared for analytical and characterization purposes, followed by a larger library of approximately 8800 compounds. Libraries were assembled on solid supports using the conventional pool-and-divide method, followed by cleavage from the supports at the end of the synthesis. Mass spectrometry was used to confirm that library synthesis had been successful. Individual compounds were also prepared to study the stability of compounds of this type.     

有机环境污染物紫外光谱检索的神经网络方法

详细讨论了网络优化参数、模拟的测量过程中噪声及杂质对网络收敛性能及预测误差的影响。为加速网络收敛,提高紫外光谱检索的正确率,采用了导数光谱对反向传播的人工神经网络(BP-ANN)进行训练和检索,该方法对检索光谱中噪声、杂质,尤其是斜坡背景的允许程度明显提高。文章还将ANN方法与普通的相关系数法的识别结果进行了比较。结果表明,优化参数下的人工神经网络的库检索法在抗噪、容杂等方面都明显地优于普通的相关系数法,是一种很有效的紫外库检索方法。     

A combinatorial sample-preparation robot system using the volumetric-weighing method

We have developed a new automatic sample-preparation robot system with use of the volumetric-weighing method. In this system, slurries, aqueous solutions, and other wet reagents are employed as starting materials and 64 (8×8) samples at the maximum are prepared on a library plate of 35 mm × 35 mm size. Volumetric-weighing and mixing of the starting materials and distributing reaction mixtures to the library plate are automatically performed by computer-controlled mechanisms with an easy-to-use programming software interface. While this robot is designed in terms of space saving and portability, it is able to equip with an atmosphere-controlled furnace to sinter the samples on the library plate. Typical preparation time for a library plate of 36 (6×6) samples is less than 40 min. This robot system is promising in enhancing throughput of wet-chemically synthesized materials researches.     

基于Open VG云电子书系统的多级优化框架设计

针对电子书应用存在的文件格式、性能效率低下和图像失真等问题,设计了一种应用于云电子书系统的多级优化框架,优化框架主要体现在如下三个方面。第一,对向量图形类库的性能进行描述,并提出了一种优化算法,减少了类库的时间复杂度。第二,在嵌入式GPU上并行进行坐标系统的计算。利用GPU在并行计算方面的优势,云电子书在向量图形类库方面获取了显著的性能提升。第三,云电子书将文件转化功能转嫁给Hadoop云平台,节省了移动设备的能量消耗和计算时间。同时为了对Hadoop调度过程中的数据位置问题进行优化,将位置感知调度器运用到提出的系统。实验结果表明：云电子书系统与最初的Open VG类库相比,性能提升了约70%,而且云电子书系统与连续服务器平台相比,计算时间减小了约60%。     

Raman spectroscopy of complex defined media: biopharmaceutical applications

We demonstrate the detection of glucose and lactate concentrations with high accuracy in the supernatants of Chinese hamster ovary (CHO) cell culture, grown in shake flasks in batch fermentation mode, using Raman spectroscopy and explicit model‐based classical least squares (CLS) algorithm. A deterministic Raman spectral library of pure components was created by acquiring Raman spectra from credible nutrient media constituents and CHO cell culture metabolites. Only analytes present with concentration above the instrument detection limit were included in this library. Residuals obtained after CLS analyses were used to identify missing components and to generate a revised library. An algorithmic sieve was thus construed to obtain an appropriate Raman spectral library from a complex chemical mixture that is well‐defined but an industrial secret. High performance liquid chromatography (HPLC) was used to provide reference glucose and lactate concentrations. [Correction added on 30 April 2015, after first online publication: the last three sentences of the abstract (previously stated in the abstract) have been deleted]. Copyright © 2015 John Wiley & Sons, Ltd.     

ITER试验包层模块的中子学分析与设计

ITER试验包层模块(TBM)的中子学的设计和计算结果为TBM的其它大多数系统设计提供重要的数据依据。本文首先应用TRANSX程序完成基于FENDL2.0新库制作,以及中子输运程序和数据库的基准检验;然后应用二维中子输运程序TWODANT,计算和分析了中国氦冷Li₄SiO₄固体氚增殖剂的试验包层模块的功率密度分布、增殖区产氚特性、结构材料的中子辐照特性、结构材料和增殖材料的产氢和产氦等特性,并给出一个经合理优化的 TBM中子学初步设计结果。     

WIMS多群截面库更新时NJOY输入参数研究

以最新的微观评价库CENDL-2.1为基础,用先进的群常数制作程序系统——NJOY来制作新的WIMS69群截面库,研究不同的 NJOY输入参数对 WIMS程序所计算的积分量的影响,并给出了详细的参数研究结果,同时还分析和讨论了计算结果与基准实验结果的比对.WIMS multi group constant library is the associated working library of WIMS/D4 lattice code, and it was created by using rather old and obsolete data based on ENDF/B3 (1972). Recently, the new evaluated data files such as ENDF/B 6.5, JEF 2.2, CENDL 2.1 and JENDL 3.2 were released. It s necessary to update the old library by the new evaluated data. The parameter study is performed to investigate the sensitivity of the integral parameters calculated with WIMS/D4 on the selection...     

Design and spectroscopic reflectometry characterization of pulsed laser deposition combinatorial libraries

The goal of the design of pulsed laser deposition (PLD) combinatorial library films is to optimize the compositional coverage of the films while maintaining a uniform thickness. The deposition pattern of excimer laser PLD films can be modeled with a bimodal cosⁿ distribution. Deposited films were characterized using a spectroscopic reflectometer (250-1000 nm) to map the thickness of both single composition calibration films and combinatorial library films. These distribution functions were used to simulate the composition and thickness of multiple target combinatorial library films. The simulations were correlated with electron-probe microanalysis wavelength-dispersive spectroscopy (EPMA-WDS) composition maps. The composition and thickness of the library films can be fine-tuned by adjusting the laser spot size, fluence, background gas pressure, target geometry and other processing parameters which affect the deposition pattern. Results from compositionally graded combinatorial library films of the ternary system Al₂O₃-HfO₂-Y₂O₃ are discussed.     

新一代堆芯多群常数库制作系统的研制

随着新一代组件计算程序计算精度要求的不断提高,组件计算程序对配套多群常数库提出了更高的要求,例如:要求能群结构更加精细、共振参数更加多样、燃耗数据更加精确等。为满足新一代组件计算程序的这一系列需求研发了一套制作多群常数库的系统NPLC-3。NPLC-3系统以NJOY程序为中心包含了输入参数库、驱动程序、主库制作程序、并群、并库、删除、添加、进制转换、数据自动检验等功能模块,针对各功能模块采用不同方法初步验证了系统的正确性。相对传统的数据制作方法,NPLC-3系统在燃耗链设计、燃耗数据计算以及共振数据制作等方面增加新的特性,而且系统采用独立的I/O接口、全自动读取参数库并生成输入卡,相对过去制作数据库的手段有了很大的改进。With the unceasing enhancement of the calculation accuracy requirement on the new generation of lattice code, higher requirements on multi-group constants library were put forward. For example, fine energy group structures are required, more types of data are need for the resonance processing, more accuracy burn-up data is required. To meet this series of demand, a multi-group constants production system NPLC-3 was developed. The NPLC-3 system which mainly based on the NJOY program contains an input parameter database and a series of functional codes such as driver code, main library production code, energy group collapsing code, work library production code and so on. Recently, different methods were adopted to validate these codes respectively according to their functions. Compared to the traditional methods in multi-group constants production, NPLC-3 system adopts several new methods in the design of burn up chain, calculation of burn up data and resonance parameters. What's more, the NPLC-3 system has an independent I/O interface, and can fully automatic generate input cards from the input parameters database. Relative to the past means of production library, NPLC-3 system has great improvement.     

Towards a universal LC-MS screening procedure - can an LIT LC-MS(n) screening approach and reference library be used on a quadrupole-LIT hybrid instrument?

In contrast to libraries with highly reproducible gas chromatography electron ionization mass spectra, current liquid chromatography (LC-MS) libraries are limited to specific instrument types. Therefore, the aim of the study was to prove whether a recently developed linear ion trap (LIT) LC-MS(n) screening approach and reference library can be transferred to an LC-MS/MS system with a quadrupole-LIT hybrid mass analyzer using SmileMS, a sophisticated search algorithm. The LIT reference library was built with MS2 and MS3 wideband spectra recorded on a ThermoFisher LXQ LIT with electrospray ionization in positive mode and full-scan data-dependent acquisition (DDA). Collision parameter optimizations, including different scan types and energies, were performed on an Applied Biosystems QTRAP 4000 system using electrospray ionization in positive mode and full-scan DDA. Modified library sets were generated to improve the detection of a compound by the used search algorithm. Additionally, 100 authentic human urine samples were screened by both systems for proof of applicability. In the applicability study, 533 compounds were detected by the LXQ and 477 by the QTRAP system using enhanced product ion scan and a modified database. The presented data showed that the LIT screening approach and reference library could be used successfully on a QTRAP instrument with some limitations. These should be overcome by further optimizations regarding DDA settings for better sensitivity and further library modifications to reduce spectra mismatches.     

Library optimization in EDXRF spectral deconvolution for multi‐element analysis of ambient aerosols

In multi‐element analysis of atmospheric aerosols, attempts are made to fit overlapping elemental spectral lines for many elements that may be undetectable in samples due to low concentrations. Fitting with many library reference spectra has the unwanted effect of raising the analytical uncertainty of overlapping elements. By carefully choosing the order of elemental processing, library reference spectra can be omitted for non‐analyte lines of undetected elements without loss of information, thus lowering the number of library spectra needed for the fit and thereby reducing the uncertainty. The magnitude of the reduction so achieved is shown for blanks and a sample for 64 elements. Copyright © 2009 John Wiley & Sons, Ltd.     

条形码技术在方志馆典藏工作中的应用

条形码技术是一种应用广泛的光电数据输入技术,具有编码、数据识别、数据采集、条码印刷等多项功能。本文简述了条形码技术的原理及其在方志馆编录、典藏、流通环节中的作用。论述了二维码技术的应用对方志馆在馆藏资料自动化管理和方志馆数字化建设方面产生的革命性影响。     

温度相关核截面数据库在MCNP计算中的必要性研究

MCNP程序由于其几何模拟和核数据上的优越性,现在在反应堆的研究分析中已经得到较多应用。通过基准题的计算,定量地说明MCNP通过其自带的常温（294K）下的核素截面数据库不能够对反应堆进行非常准确的计算（由于反应堆内各种材料／位置的温度不同）,而且,它也不能够计算反应堆中与温度相关的量,如反应性温度系数。选用了一个带有不同温度下核素截面数据的MCNP输入格式的数据库,使用MCNP-4C对基准题进行了计算,发现计算结果与基准值符合得非常好。这说明通过使用不同温度下的核素截面数据库,MCNP可以准确计算温度系数和增殖系数等,从而说明在反应堆设计计算中制作不同温度下的核素截面库的必要性。Due to the advantage of geometry simulation and nuclear data, the code MCNP is now widely used in the reactor analysis. Based on our calculation of the fuel temperature reactivity coefficient benchmark, it is quantificationally proved that MCNP with its own cross section library can＇ t be used to simulate the reactor accurately and to calculate the temperature reactivity coefficient. Furthermore, we use MCNP- 4C with a database that contains temperature dependent nuclear cross sections to calculate the benchmark. The results are well agreement with benchmark results. This means that, with the temperature dependent nuclear cross sections library, MCNP can calculate the temperature reactivity coefficient and reactor multiplication factor accurately. So the temperature dependent nuclear cross section library should be processed to meet the requirement of reactor calculation.