Everything happens at once - Deconvolving systematic effects in X-ray data processing

Research output: Chapter in Book/Report/Conference proceedingChapter

1 Citation (Scopus)

Abstract

Diffraction intensities measurements are influenced by random errors and complex patterns of systematic effects. The systematic effects can be physically modeled if their sources are known, resulting in deconvolution of experimental data into: the signal arising from crystal structure, other signals, for instance absorption or specific radiation-induced changes, and experimental errors. The systematic effects that are not properly modeled contribute to the error estimates, effectively decreasing the, already low, phasing signal-to-noise ratio. Data processing programs, for instance Denzo and Scalepack, have built-in hierarchy that allows for optimal deconvolution of signals and errors. Their analysis relies on comparing the intensities of symmetry-equivalent reflections using multivariate statistics methods. Multicomponent modeling of variance is particularly useful for correcting the diffraction data affected by radiation damage.

Original languageEnglish (US)
Title of host publicationNATO Science for Peace and Security Series A: Chemistry and Biology
Pages105-112
Number of pages8
DOIs
StatePublished - 2013

Publication series

NameNATO Science for Peace and Security Series A: Chemistry and Biology
ISSN (Print)18746489

Fingerprint

X-Rays
Deconvolution
Radiation
X rays
Signal-To-Noise Ratio
Diffraction
Random errors
Radiation damage
Signal to noise ratio
Crystal structure
Statistics

Keywords

  • Data Processing
  • Diffraction
  • Estimation of Uncertainty
  • Radiation Damage
  • Scaling

ASJC Scopus subject areas

  • Chemistry(all)
  • Biochemistry, Genetics and Molecular Biology (miscellaneous)
  • Safety, Risk, Reliability and Quality

Cite this

Borek, D., & Otwinowski, Z. (2013). Everything happens at once - Deconvolving systematic effects in X-ray data processing. In NATO Science for Peace and Security Series A: Chemistry and Biology (pp. 105-112). (NATO Science for Peace and Security Series A: Chemistry and Biology). https://doi.org/10.1007/978-94-007-6232-9-10

Everything happens at once - Deconvolving systematic effects in X-ray data processing. / Borek, Dominika; Otwinowski, Zbyszek.

NATO Science for Peace and Security Series A: Chemistry and Biology. 2013. p. 105-112 (NATO Science for Peace and Security Series A: Chemistry and Biology).

Research output: Chapter in Book/Report/Conference proceedingChapter

Borek, D & Otwinowski, Z 2013, Everything happens at once - Deconvolving systematic effects in X-ray data processing. in NATO Science for Peace and Security Series A: Chemistry and Biology. NATO Science for Peace and Security Series A: Chemistry and Biology, pp. 105-112. https://doi.org/10.1007/978-94-007-6232-9-10
Borek D, Otwinowski Z. Everything happens at once - Deconvolving systematic effects in X-ray data processing. In NATO Science for Peace and Security Series A: Chemistry and Biology. 2013. p. 105-112. (NATO Science for Peace and Security Series A: Chemistry and Biology). https://doi.org/10.1007/978-94-007-6232-9-10
Borek, Dominika ; Otwinowski, Zbyszek. / Everything happens at once - Deconvolving systematic effects in X-ray data processing. NATO Science for Peace and Security Series A: Chemistry and Biology. 2013. pp. 105-112 (NATO Science for Peace and Security Series A: Chemistry and Biology).
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