As scientific technologies and instruments evolve, they produce more, bigger and increasingly complex datasets. As a consequence, data management and analysis become a more important part of every scientists’ daily tasks.
Scientific data analysis requires increasingly complex processing workflows, involving multiple processing steps, using multiple softwares that may run in different locations and on different types of machines. Scientific workflow tools are being developed to manage such complex processes, with the aim to make it transparent, efficient, reproducible and adaptable by non-programmers.
Advanced scientific workflow tools provide a graphical front end enabling users to construct a data processing workflow as a visual graph. Connecting nodes together, by drag- and dropping from predefined collections with generic or more specific functionalities, facilitate the use of output of one application as the input of the next.
Specific advantages of dedicated workflow tools include:
In the projects “Chemical Analytics Platform”, “3D-e-Chem” and “Computational Chemistry Made Easy”, NLeSC is developing expertise to efficiently apply workflow tools, initially within the chemistry domain, but subsequent in the other scientific domains NLeSC works in.