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ATSAS 2.1 – towards automated and web‐supported small‐angle scattering data analysis
Author(s) -
Petoukhov Maxim V.,
Konarev Peter V.,
Kikhney Alexey G.,
Svergun Dmitri I.
Publication year - 2007
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889807002853
Subject(s) - automation , computer science , throughput , raw data , scattering , computational science , physics , optics , engineering , mechanical engineering , telecommunications , wireless , programming language
Small‐angle scattering (SAS) is frequently employed for screening large numbers of samples and for studying these samples under different conditions, including space‐ and time‐resolved analysis. These measurements produce immense amounts of data, especially on modern high‐flux and high‐brilliance sources ( e.g. third‐generation synchrotrons). In biological SAS, like high‐throughput macromolecular crystallography, large‐scale analysis of proteins and macromolecular complexes is also emerging. Automation of data analysis becomes an indispensable prerequisite for adequate evaluation of high‐throughput SAS experiments. Here a prototype of an automated data‐analysis system for isotropic solution scattering based on the further development of the programs belonging to the package ATSAS 2.1 is reported. This system allows the major analysis tasks starting from the raw data processing and, for monodisperse systems, finishing with a three‐dimensional model, to be performed automatically. Convenient web interfaces for the online use of individual ATSAS programs are also provided.