Arbeitspaket 3 - Datenanalyse, Modellierung, und Simulation

New techniques and detectors yield more and more complex data that need special expertise for treatment and interpretation. In scanning applications rapid scanning over extended and laterally inhomogeneous multi-dimensional gradient samples leads to enormous amounts of two- and higher dimensional data. Parametric studies as a function of thermodynamic parameters (temperature, field, pressure etc), or kinematic studies as a function of time, produce enormous sets of data, which can only be treated efficiently by automated routines. On the other hand developments on the computing side allow for more and more sophisticated evaluation and modelling procedures requiring expert knowledge and eventually access to high performance computing facilities.

The PNI centres see it as a central task, not only to provide state-of-the-art instruments at high intensity sources, but also to supply corresponding software and computing tools. A unified approach to this problem shall support both the expert and non-specialists users. Diffraction in crystallography has already reached a state that may serve here as a successful model of such an enterprise that could be adopted for other scattering methods. For crystallographic data treatment, standardized programme packages exist, covering the whole chain of data treatment from data correction via simulation and analysis to real space visualization (e.g. atomic structure incl. thermal ellipsoids and bond lengths) which are then used by diverse communities such as biology, chemistry, geo-science, materials science, engineering, physics etc.

By supplying appropriate treatment and analysis procedures, we aim to open up state-of-the-art PNI instrumentation and experimental techniques such as to make them accessible to the non-expert users, allowing them to concentrate on the scientific problem in question and not on the technical details of data evaluation. As a first example for prototyping we choose Grazing Incidence Small Angle Scattering (GISAS), to develop and access the architecture and software tools that in a later stage will enable us to extend the supplied analysis and visualization tool box to other experiments.

Indeed GISAS, we believe, could have a substantial impact in nanoscience for a broad community of users from biology (membranes), chemistry (catalysts), engineering (surface treatment), physics (thin film magnetism) etc. if a similar ease of use can be established. This requires also real space visualization of representative surface-, interface- or domain structures similar to the structure plots in crystallography.

AP 3 Dokumente