1H‐ und 13C‐NMR‐Spektroskopie

The present state of the routine 1D ¹H‐ and ¹³C‐NMR spectroscopy is reported. After a short introduction into the basic theory the current spectrometer and software systems are discussed. Using an example from natural product chemistry the procedures during the analysis of the NMR spectra are explained.     

GAVA: spectral simulation for in vivo MRS applications

An application that provides a flexible and easy to use interface to the GAMMA spectral simulation package is described that is targeted at investigations using in vivo MR spectroscopic methods. The program makes available a number of widely used spatially localized MRS pulse sequences and NMR parameters for commonly observed tissue metabolites, enabling spectra to be simulated for any pulse sequence parameter and viewed in an integrated display. The application is interfaced with a database for storage of all simulation parameters and results of the simulations. This application provides a convenient method for generating a priori spectral information used in parametric spectral analyses and for visual examination of the effects of difference pulse sequences and parameter settings.     

地质工程自动监测软件系统开发与应用

地质工程自动监测系统由于其监测对象的复杂多变性 ,同一般自动监测系统相比 ,有着显著的差别。其软件系统必须具备与地质体稳定性评价、分析和预测及实时安全预警等相适应的功能。此外 ,为了适应现代化工程建设的要求 ,还应具备先进的智能化和网络化等功能。为此 ,本文通过对地质工程自动监测系统的功能和组成、当前的发展趋势、所涉及到一些关键软件技术问题等的讨论 ,着重总结了作者有关地质工程自动监测软件系统关键技术问题的研究。最后对作者在大量的关键技术问题研究和地质工程变形与破坏特征研究的基础上 ,所开发的大型水电边坡工程自动监测软件系统的功能和特色进行了介绍。     

光谱数据库软件系统

介绍了红外光谱及核磁共振波谱信息库系统的设计方案和技术关键.系统数据库包含纯化合物红外光谱约9万多张,高聚物红外光谱1.2万张,药品红外光谱1千张,以及核磁共振氢谱6万多张,碳谱4万多张.可以按光谱编号、化学名、商品名、原子数、分子式进行查询,还能根据未知物光谱图的谱峰形状进行检索.结果得到未知化合物的相关信息及其标准谱图.     

第一性原理软件北京原子技术模拟工具包的重构进展

基于第一性原理的理论方法的研究,代表了材料计算、分子模拟等领域的科学高地,相应的第一性原理计算软件直接关系到该领域相关理论、算法的积累.本文汇报了我们在重构第一性原理计算模拟软件—北京原子技术模拟工具包(BSTATE)的一些最新进展.重构的核心思想是降低用户使用门槛、扩展软件适用范围、增加软件对于流行计算框架的支持.基于此思路,在BSTATE原有Makefile编译系统的基础上添加了CMake编译环境,并支持各种数学函数库的自动和交互式配置;通过在原有内置泛函基础上增添Libxc泛函库的支持,使BSTATE支持的泛函数量有了数量级上的增长;分析测试BSTATE在集群的并行特点,并以更新数学库接口(FFTW3、Cufftw)的形式提供对于流行异构框架的初步支持.     

Software Package: An Advanced Theoretical Tool for Inhomogeneous Fluids(Atif)

In spite of the impending flattening of Moore’s law,the complexity and size of the systems we are interested in keep on increasing.This challenges the computer simulation tools due to the expensive computational cost.Fortunately,advanced theoretical methods can be considered as alternatives to accurately and efficiently capture the structural and thermodynamic properties of complex inhomogeneous fluids.In the last decades,classical density functional theory(cDFT)has proven to be a sophisticated,robust,and efficient approach for studying complex inhomogeneous fluids.In this work,we present a pedagogical introduction to a broadly accessible open-source density functional theory software package named"an advanced theoretical tool for inhomogeneous fluids"(Atif)and of the underlying theory.To demonstrate Atif,we take three cases as examples using a typical laptop computer:(i)electric double-layer of asymmetric electrolytes;(ii)adsorptions of sequencedefined semiflexible polyelectrolytes on an oppositely charged surface;and(iii)interactions between surfaces mediated by polyelectrolytes.We believe that this pedagogical introduction will lower the barrier to entry to the use of Atif by experimental as well as theoretical groups.A companion website,which provides all of the relevant sources including codes and examples,is attached.     

Graphically Displaying Text

Abstract

There are many examples of text data bases, including literary corpora and computer source code, in which statistics are associated with each line. A visualization technique for this class of data represents the text lines as thin colored rows within columns. The position, length, and indentation of each row corresponds to that of the text. The color of each row is determined by a statistic associated with each line. The display looks like a miniature picture of the text with the color showing the spatial distribution of the statistic within the text. Using this technique, SeeSoft?, a dynamic graphics software tool, can easily display 50,000 lines of text simultaneously on a high-resolution monitor.     

3D Slicer as an image computing platform for the Quantitative Imaging Network

Quantitative analysis has tremendous but mostly unrealized potential in healthcare to support objective and accurate interpretation of the clinical imaging. In 2008, the National Cancer Institute began building the Quantitative Imaging Network (QIN) initiative with the goal of advancing quantitative imaging in the context of personalized therapy and evaluation of treatment response. Computerized analysis is an important component contributing to reproducibility and efficiency of the quantitative imaging techniques. The success of quantitative imaging is contingent on robust analysis methods and software tools to bring these methods from bench to bedside.     

Code analysis and parallelizing vector operations in R

This paper presents some current work and preliminary thoughts on two seemingly unrelated areas. The first is the development of code analysis tools to help identify possible errors in R code. Current versions of these tools have been useful in finding bugs in R’s code as well as code in packages submitted to CRAN. The second area, where work is just beginning, is the development of mechanisms to allow R’s internal vectorized operations, as well as vectorized operations defined in packages, to take advantage of multiple processors. These two areas are related through their connections to ongoing efforts to develop a byte code compiler for R.