A new approach to the organization of data pipelining in cryo-electron microscopy (Cryo-EM) and X-ray free-electron laser (XFEL) experiments is presented. This approach, based on the progress in information technologies (IT) due to the development of containerization techniques, allows one to separate user’s work at the application level from the developments of IT experts at the system and middleware levels. A user must only perform two simple operations: pack application packages in containers and write a workflow with data processing logic in a standard format. Some examples of containerized workflows for Cryo-EM and XFEL experiments on study of the spatial structure of single biological nanoobjects (viruses, macromolecules, etc.) are discussed. Examples of program codes for installing applied packages in Docker containers and examples of applied workflows written in the high-level language CWL are presented at the site of the project. The examples have comments, which may help an IT-inexperienced researcher to gain an idea of how to organize Docker containers and form CWL workflows for Cryo-EM and XFEL data pipelining.

提出了一种在低温电子显微镜（Cryo-EM）和X射线自由电子激光（XFEL）实验中组织数据流水线的新方法。这种方法基于由于容器化技术的发展而产生的信息技术（IT）的进步，使人们可以将应用程序级别的用户工作与系统和中间件级别的IT专家的开发分开。用户只需要执行两个简单的操作：将应用程序包包装在容器中，并使用标准格式的数据处理逻辑编写工作流。讨论了用于研究单个生物纳米物体（病毒，大分子等）的空间结构的Cryo-EM和XFEL实验的容器化工作流的一些示例。项目现场提供了用于在Docker容器中安装应用程序包的程序代码示例以及以高级语言CWL编写的应用程序工作流示例。这些示例带有注释，这可能有助于没有IT经验的研究人员了解如何组织Docker容器并形成Cryo-EM和XFEL数据管道的CWL工作流。