Abstract
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.
Highlights
Systematic data collection and management is of high importance in research institutions, in particular due to the increasing requirements to develop and meet research data management plans
We describe a workflow that has been established at the Karlsruhe Institute of Technology (KIT) to meet the requirements of a chemistry research group using analytical devices that are common in the field of synthetic, organic, inorganic and polymer chemistry
This routine works for all instruments that are connected to the collector and belong to the devices that are registered in the electronic lab notebook (ELN)
Summary
Systematic data collection and management is of high importance in research institutions, in particular due to the increasing requirements to develop and meet research data management plans. The reasons for this lack of managing systems, even more pronounced for LIMS, might be found in the diverse infrastructure and institution boundaries of the universities, the related budget issues and/or long-term maintenance responsibilities Another reason that explains the rare use of Open Source solutions might be the age of the equipment and the challenges resulting in this: Academic groups very often use devices from diverse vendors. For the transfer of data from devices without network connectivity, we implemented a procedure which requires the manual collection of data (for example with a portable data storage e.g. an USB flash drive) and its transfer to the ELN via WinSCP running on a computer with network connection. Devices that have not been used in this study can be included to the workflow described in one of the three procedures if some general prerequisites are fulfilled (please see details in the following description of the procedures)
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