JCAMP-DX-CD: A Universal Format for CD and SRCD Spectroscopy Enabling Data Standardisation and Data Sharing

圆二色谱（CD）光谱是一种结构生物学方法，广泛用于学术界和工业界的蛋白质，核酸和糖的表征。目前有四种不同类型的实验室商业CD仪器和14种不同的同步辐射圆二色性（SRCD）光束线仪器用于收集CD数据。所有这些都以不同的格式产生输出数据，因此这些数据是“依赖于机器”的;一个制造商的一台仪器使用的参数不能被另一个制造商的仪器或光束线读取。该项目的目的是创建一个通用格式，其中包含所有相关的光谱数据和机器（和样品）参数（“元数据”）由这些仪器产生，并创建软件，使其与制造商和光束线的现有格式之间的相互转换。我们已经获得了国际纯粹与应用化学联合会的认可，以创建一个（原子和分子物理数据交换联合委员会）JCAMP-DX_CD格式，以满足这一要求。尽管没有一家仪器制造商或光束线科学家希望使用另一家公司或光束线的格式，但他们都同意让我们创建这种通用格式。这将实现仪器之间的数据共享、标准化和互操作性，以及与其他光谱方法的跨学科使用，目前有9种光谱方法具有JCAMP-DX格式。

Circular dichroism (CD) spectroscopy is a structural biology method that is widely used in academia and industry for the characterisation of proteins, nucleic acids, and sugars. At present there are four different types of lab-based commercial CD instruments and 14 different synchrotron radiation circular dichroism (SRCD) beamline instruments that are used to collect CD data. All of them produce output data in different formats and therefore these data are 'machine-dependent'; parameters used by one instrument from one manufacturer are not readable by instruments from another manufacturer, or by beamlines. The aims of this project are to create a common format that will contain all the relevant spectral data and machine (and sample) parameters (the 'meta-data') produced by these instruments, and to create the software to enable the interconversion between it and the existing formats of manufacturers and beamlines. We have obtained the imprimatur of the International Union of Pure and Applied Chemistry to create a (Joint Committee on Atomic and Molecular Physical Data Exchange) JCAMP-DX_CD format that will fulfill this remit. Although none of the individual instrument manufacturers or beamline scientists wishes to use the format of another company or beamline, all of them have agreed that they are willing to have us create this common format for universal usage. This will enable data sharing and standardisation and interoperability between instruments as well as cross-disciplinary usage with other spectroscopic methods, of which there are currently nine, that have JCAMP-DX formats.