On the release of cppxfel for processing X-ray free-electron laser images.
As serial femtosecond crystallography expands towards a variety of delivery methods, including chip-based methods, and smaller collected data sets, the requirement to optimize the data analysis to produce maximum structure quality is becoming increasingly pressing. Here cppxfel, a software package p...
| Main Authors: | , , , |
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| Format: | Journal article |
| Language: | English |
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International Union of Crystallography
2016
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| _version_ | 1797066036702347264 |
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| author | Ginn, H Evans, G Sauter, N Stuart, D |
| author_facet | Ginn, H Evans, G Sauter, N Stuart, D |
| author_sort | Ginn, H |
| collection | OXFORD |
| description | As serial femtosecond crystallography expands towards a variety of delivery methods, including chip-based methods, and smaller collected data sets, the requirement to optimize the data analysis to produce maximum structure quality is becoming increasingly pressing. Here cppxfel, a software package primarily written in C++, which showcases several data analysis techniques, is released. This software package presently indexes images using DIALS (diffraction integration for advanced light sources) and performs an initial orientation matrix refinement, followed by post-refinement of individual images against a reference data set.Cppxfelis released with the hope that the unique and useful elements of this package can be repurposed for existing software packages. However, as released, it produces high-quality crystal structures and is therefore likely to be also useful to experienced users of X-ray free-electron laser (XFEL) software who wish to maximize the information extracted from a limited number of XFEL images. |
| first_indexed | 2024-03-06T21:36:40Z |
| format | Journal article |
| id | oxford-uuid:467e9357-c9e5-4e7f-aa3e-b086a0c6bab0 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T21:36:40Z |
| publishDate | 2016 |
| publisher | International Union of Crystallography |
| record_format | dspace |
| spelling | oxford-uuid:467e9357-c9e5-4e7f-aa3e-b086a0c6bab02022-03-26T15:14:06ZOn the release of cppxfel for processing X-ray free-electron laser images.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:467e9357-c9e5-4e7f-aa3e-b086a0c6bab0EnglishSymplectic Elements at OxfordInternational Union of Crystallography2016Ginn, HEvans, GSauter, NStuart, DAs serial femtosecond crystallography expands towards a variety of delivery methods, including chip-based methods, and smaller collected data sets, the requirement to optimize the data analysis to produce maximum structure quality is becoming increasingly pressing. Here cppxfel, a software package primarily written in C++, which showcases several data analysis techniques, is released. This software package presently indexes images using DIALS (diffraction integration for advanced light sources) and performs an initial orientation matrix refinement, followed by post-refinement of individual images against a reference data set.Cppxfelis released with the hope that the unique and useful elements of this package can be repurposed for existing software packages. However, as released, it produces high-quality crystal structures and is therefore likely to be also useful to experienced users of X-ray free-electron laser (XFEL) software who wish to maximize the information extracted from a limited number of XFEL images. |
| spellingShingle | Ginn, H Evans, G Sauter, N Stuart, D On the release of cppxfel for processing X-ray free-electron laser images. |
| title | On the release of cppxfel for processing X-ray free-electron laser images. |
| title_full | On the release of cppxfel for processing X-ray free-electron laser images. |
| title_fullStr | On the release of cppxfel for processing X-ray free-electron laser images. |
| title_full_unstemmed | On the release of cppxfel for processing X-ray free-electron laser images. |
| title_short | On the release of cppxfel for processing X-ray free-electron laser images. |
| title_sort | on the release of cppxfel for processing x ray free electron laser images |
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