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

圆二色谱(CD)是一种结构生物学方法，广泛应用于学术界和工业界对蛋白质、核酸和糖的表征。目前，有四种不同类型的实验室商用CD仪器和14种不同的同步辐射圆二色(SRCD)光束线仪器用于收集CD数据。它们都以不同的格式产生输出数据，因此这些数据是‘机器相关的’；一个制造商的仪器使用的参数不能被另一个制造商的仪器读取，也不能被光束线读取。该项目的目的是创建一种通用格式，该格式将包含所有相关光谱数据和由这些仪器产生的机器(和样本)参数(“元数据”)，并创建软件以实现其与制造商和光束线现有格式之间的相互转换。我们已经获得了国际纯化学和应用化学联合会的批准，创建了一个(原子和分子物理数据交换联合委员会)JCAMP-DX_CD格式来完成这一任务。虽然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，以供普遍使用。这将使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成为可能，目前有九种光谱方法具有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.