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Uequiv: its past, present and future.

D Watkin1

  • 1Chemical Crystallography Laboratory, 9 Parks Road, Oxford OX1 3PD, England. david.watkin@chem.ox.ac.uk

Acta Crystallographica. Section B, Structural Science
|September 28, 2000
PubMed
Summary
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Reporting equivalent width (U(equiv)) and its uncertainty has caused confusion. This study shows common definitions are not useful and proposes a new derived parameter for better reporting in scientific literature.

Area of Science:

  • Crystallography
  • Scientific Data Reporting

Background:

  • The reporting of equivalent width (U(equiv)) and its standard uncertainty has a complex history.
  • Confusion persists among editors and referees regarding the status of this derived parameter, despite IUCr recommendations.

Purpose of the Study:

  • To clarify the utility of common definitions for U(equiv) and its standard uncertainty.
  • To propose an alternative derived parameter for improved reporting.

Main Methods:

  • Analysis of common definitions for U(equiv).
  • Evaluation of standard uncertainty computed from the refinement normal matrix.

Main Results:

  • Neither of the commonly used definitions for U(equiv) proved to be very useful.

Related Experiment Videos

  • The standard uncertainty calculated from the refinement normal matrix was found to be largely worthless.

    • Conclusions:

    • Existing methods for reporting U(equiv) and its uncertainty are inadequate.
    • A novel derived parameter is suggested to address the limitations of current practices.