BioXTAS RAW 2 : new developments for a free open-source program for small-angle scattering data reduction and analysis

BioXTAS RAW is a free open-source program for reduction, analysis and modelling of biological small-angle scattering data. Here, the new developments in RAW version 2 are described. These include improved data reduction using pyFAI ; updated automated Guinier fitting and D max finding algorithms; au...

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Vydáno v:Journal of applied crystallography Ročník 57; číslo 1; s. 194 - 208
Hlavní autor: Hopkins, Jesse B.
Médium: Journal Article
Jazyk:angličtina
Vydáno: United States Blackwell Publishing Ltd 01.02.2024
International Union of Crystallography
Témata:
Algorithms
Automation
biological macromolecules
BioXTAS RAW 2
Computer Programs
data analysis
Data reduction
Electron density
Graphical user interface
MATHEMATICS AND COMPUTING
Scattering
small-angle scattering
Source programs
User interface
BioXTAS RAW 2
computer programs
data analysis
small-angle scattering
biological macromolecules
ISSN:1600-5767, 0021-8898, 1600-5767
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Shrnutí:BioXTAS RAW is a free open-source program for reduction, analysis and modelling of biological small-angle scattering data. Here, the new developments in RAW version 2 are described. These include improved data reduction using pyFAI ; updated automated Guinier fitting and D max finding algorithms; automated series ( e.g. size-exclusion chromatography coupled small-angle X-ray scattering or SEC-SAXS) buffer- and sample-region finding algorithms; linear and integral baseline correction for series; deconvolution of series data using regularized alternating least squares ( REGALS ); creation of electron-density reconstructions using electron density via solution scattering ( DENSS ); a comparison window showing residuals, ratios and statistical comparisons between profiles; and generation of PDF reports with summary plots and tables for all analysis. Furthermore, there is now a RAW API, which can be used without the graphical user interface (GUI), providing full access to all of the functionality found in the GUI. In addition to these new capabilities, RAW has undergone significant technical updates, such as adding Python 3 compatibility, and has entirely new documentation available both online and in the program.
Bibliografie:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
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AC02-06CH11357
USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)
USDOE
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S1600576723011019