Potthoff Jan, Tremouilhac Pierre, Hodapp Patrick, Neumair Bernhard, Bräse Stefan, Jung Nicole
Steinbuch Centre for Computing, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafen, Germany.
Institute of Toxicology and Genetics, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafen, Germany.
Anal Chim Acta X. 2019 Feb 15;1:100007. doi: 10.1016/j.acax.2019.100007. eCollection 2019 Mar.
Data management in universities is a challenging endeavor in particular due to the diverse infrastructure of devices and software in combination with limited budget. Nevertheless, in particular the analytical measurements and data sets need to be stored if possible digitally and in a well-organized manner. This manuscript describes how scientists can achieve a data management workflow focusing on data capture and storage by small adaptions to commonly used systems. The presented method includes data transfer options from ubiquitous devices like NMR instruments, GC (MS) or LC (MS), IR and Raman, or mass spectrometers to a central server and the visualization of the available data files in an electronic lab notebook (ELN). The given instruments were chosen according to the needs of synthetic chemists, in particular devices needed in organic, inorganic and polymer chemistry where single data files in the range of several megabytes per data set are produced. Altogether, three different data transfer systems were elaborated to allow a flexible handling of different devices running with different proprietary software: The first procedure allows data capture via the use of a mail server as data exchange point. With the second procedure, data are automatically mirrored from a local file folder to a central storage server where new files are monitored and processed. The third procedure was designed to transfer data with manual support to a central server which is supervised to register new information. All components that are necessary to install and use the herein elaborated functions are available as Open Source and the designed workflows are described step by step to facilitate the adaption of procedures in other universities accordingly if desired.
大学中的数据管理是一项具有挑战性的工作，特别是由于设备和软件的基础设施多样，再加上预算有限。然而，尤其是分析测量数据和数据集，如果可能的话，需要以数字化且组织良好的方式进行存储。本手稿描述了科学家如何通过对常用系统进行小的调整来实现以数据捕获和存储为重点的数据管理工作流程。所提出的方法包括从核磁共振仪、气相色谱（质谱）仪或液相色谱（质谱）仪、红外光谱仪和拉曼光谱仪或质谱仪等无处不在的设备到中央服务器的数据传输选项，以及在电子实验室笔记本（ELN）中对可用数据文件的可视化。所提及的仪器是根据合成化学家的需求选择的，特别是有机化学、无机化学和高分子化学中所需的设备，这些领域每个数据集会产生几兆字节范围内的单个数据文件。总共精心设计了三种不同的数据传输系统，以灵活处理运行不同专有软件的不同设备：第一种方法允许通过使用邮件服务器作为数据交换点来捕获数据。第二种方法是将数据从本地文件夹自动镜像到中央存储服务器，在那里对新文件进行监控和处理。第三种方法设计为在人工支持下将数据传输到中央服务器，并对其进行监管以注册新信息。安装和使用本文详细阐述的功能所需的所有组件均以开源形式提供，并且逐步描述了设计的工作流程，以便在需要时方便其他大学相应地采用这些程序。
