Using open-source software technologies and standardized data structures to build advanced applications for high-throughput experimentation environments

Abstract

Herein we present a modular approach to a high-throughput experimentation software environment. Instead of a monolithic master system, small tools with a limited set of tasks are interconnected using standardized, self-descriptive data structures. This approach is highly flexible with respect to the rapidly changing needs of the scientists: Since the modules are isolated and intermodule communication is standardized, new components can be integrated without side effects. The developed software environment follows to a large extent the UNIX design philosophy and is heavily based on open-source software technologies that are used to solve specific tasks within the overall system to achieve high productivity in using the software for ambitious high-throughput experimentation programs. It is shown that the orchestration of the system significantly benefits from clear and standardized interface design based on hteML, the high-throughput experimentation markup language, an XML language for the description of high-throughput experimentation data and processes.

High‐Throughput Experimentation in Heterogeneous Catalysis

“…A database structure and the interface to the experiments have to fulfill a number of different tasks related to catalyst synthesis, analysis and testing [87,94]. Nevertheless, one can build upon the expertise which has been gathered in high-throughput programs in drug discovery.…”

“…In the framework of the EU Combicat project, the database package STOCAT, suitable for an academic environment and consisting of different modules, has been developed [87,95]. Zech et al [94] described in detail such a software architecture, together with the challenges and possible solutions. Industrial solutions are available which allow full integration of the complete HTE workflow, including interfacing of the different instruments included in the workflow.…”

“…This is integrated in a software environment called OPTICAT, which is accessible on the Internet [96]. 13 shows the architecture of this software system [94]. The system introduced by hte AG is based on a standardized language called hteML which itself is based on XML, one of the standard languages for exchanging data on the Internet.…”

Combinatorial Materials Science: Measures of Success

“…This situation is hampered by a lack of standard data formats for interoperability, which if they existed, could streamline infrastructure design and ease device integration. In this respect, there are some promising developments, as XML-based data formats applicable to materials combi have begun to emerge from industry [35], government [36], and academia [37,38].…”