CDtool -: an integrated software package for circular dichroism spectroscopic data processing, analysis, and archiving
CDtool -: an integrated software package for circular dichroism spectroscopic data processing, analysis, and archiving
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DOI：
10.1016/j.ab.2004.06.002
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发表时间：
2004-09-15
影响因子：
2.9
通讯作者：
Wallace, BA
中科院分区：
文献类型：
--
作者：
Lees, JG;Smith, BR;Wallace, BA
CDtool是一个软件包，用于在传统的实验室仪器和同步加速器光束线上进行圆二色性（CD）光谱研究。它从任何类型的CD仪器中获取格式无关的输入数据，支持各种标准和高级处理方法，并在一个用户友好的基于图形的软件包中获取整个处理过程的原始数据，重要的是，使用数据挖掘技术在最终输出中保留与处理相关的所有信息。它允许对从不同仪器获得的数据进行简单的比较，而无需重新格式化，并以适合出版的图形格式显示。它还包括自动存档处理数据的能力。考虑到供资机构最近关于数据共享和存档的指令以及制药行业内“良好做法”和“可追溯性”的要求，后一项功能可能特别有用。此外，CDtool还包括一种与蛋白质数据库坐标文件接口的方法，并使用替代定义和算法计算二级结构。这个功能。沿着一个功能，允许新的参考数据库的简易生产，使专门的数据库的特定类型的蛋白质的二级结构分析的创建。因此，CDtool软件不仅能够进行快速数据处理和分析，而且还包括许多其他CD数据处理/分析软件包所不具备的增强功能。(C)2004年爱思唯尔公司All rights reserved.
CDtool is a software package written to facilitate circular dichroism (CD) spectroscopic studies on both conventional lab-based instruments and synchrotron beamlines. It takes format-independent input data from any type of CD instrument, enables a wide range of standard and advanced processing methods, and, in a single user-friendly graphics-based package, takes raw data through the entire processing procedure and, importantly, uses data-mining techniques to retain in the final output all the information associated with the processing. It permits the facile comparison of data obtained from different instruments without the need for reformatting and displays it in graphical formats suitable for publication. It also includes the ability to automatically archive the processed data. This latter feature may be especially useful in light of recent funding institution directives with regard to data sharing and archiving and requirements for "good practice" and "'traceability" within the pharmaceutical industry. In addition, CDtool includes a means of interfacing with protein data bank coordinate files and calculating secondary structures from them using alternate definitions and algorithms. This feature. along with a function that permits the facile production of new reference databases, enables the creation of specialized databases for secondary structural analyses of specific types of proteins. Thus the CDtool software not only enables rapid data processing and analyses but also includes many enhanced features not available in other CD data processing/analysis packages. (C) 2004 Elsevier Inc. All rights reserved.