JCAMP-DX for circular dichroism spectra and metadata (IUPAC Recommendations 2012)
JCAMP-DX for circular dichroism spectra and metadata (IUPAC Recommendations 2012)
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DOI：
10.1351/pac-rec-12-02-03
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发表时间：
2012-01-01
影响因子：
1.8
通讯作者：
Wallace, B. A.
中科院分区：
文献类型：
--
作者：
Woollett, Benjamin;Klose, Daniel;Wallace, B. A.
圆二色谱(CD)是一种广泛使用的蛋白质表征技术。目前市场上有许多CD仪器，全球有十几个同步辐射圆二色(SRCD)光束线在运行。它们都产生不同的输出格式和内容。为了使CD和SRCD数据的用户能够简单地比较和对比数据以及相关的已记录或未记录的元数据，必须有一种通用的数据格式。为此，在原子和物理数据交换协议联合委员会的主持下，在与用户和所有仪器制造商和光束线的高级代表广泛协商的基础上，开发了用于CD光谱分析的JCAMP-DX-CD格式。对于蛋白质圆二色谱数据库--CD和SRCD数据和元数据的公共储存库--的储存和存取，提供一种通用格式也很重要。JCAMP-DX-CD格式可由标准JCAMP程序(如JspecView)读取。我们还创建了一系列解析器，可在DichroJCAMP网站(http://valispec.cryst.bbk.ac.uk/formatConverter/dichroJCAMPDX-CD.html)，上找到，这些解析器将实现仪器和光束线格式以及JCAMP-DX-CD格式之间的转换。
Circular dichroism (CD) spectroscopy is a widely used technique for the characterisation of proteins. A number of CD instruments are currently on the market, and there are more than a dozen synchrotron radiation circular dichroism (SRCD) beamlines in operation worldwide. All produce different output formats and contents. In order for users of CD and SRCD data to be able simply to compare and contrast data and the associated recorded or unrecorded metadata, it is essential to have a common data format. For this reason, the JCAMP-DX-CD format for CD spectroscopy has been developed, based on extensive consultations with users and senior representatives of all the instrument manufacturers and beamlines, and under the auspices of IUPAC, based on the Joint Committee on Atomic and Physical Data Exchange protocols. The availability of a common format is also important for deposition to, and access from, the Protein Circular Dichroism Data Bank, the public repository for CD and SRCD data and metadata. The JCAMP-DX-CD format can be read by standard JCAMP programs such as JSpecView. We have also created a series of parsers, available at the DichroJCAMP web site (http://valispec.cryst.bbk.ac.uk/formatConverter/dichroJCAMPDX-CD.html), which will enable the conversion between instrument and beamline formats and the JCAMP-DX-CD format.