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Crystal Structure AnalysisPrinciples and Practice$
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William Clegg, Alexander J Blake, Jacqueline M Cole, John S O Evans, Peter Main, Simon Parsons, and David J Watkin

Print publication date: 2009

Print ISBN-13: 9780199219469

Published to Oxford Scholarship Online: September 2009

DOI: 10.1093/acprof:oso/9780199219469.001.0001

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Random and systematic errors

Random and systematic errors

Chapter:
(p.221) 16 Random and systematic errors
Source:
Crystal Structure Analysis
Author(s):

Simon Parsons

William Clegg

Publisher:
Oxford University Press
DOI:10.1093/acprof:oso/9780199219469.003.0016

This chapter outlines some basic statistical methods and shows their application in crystallography, particularly in analysing the results. Concepts include: random and systematic errors, precision and accuracy, and distributions and their properties. Important properties include the mean and standard deviation of a distribution. The normal (Gaussian) distribution is of particular importance in view of the Central Limit Theorem. The mean of a set of values may be weighted or unweighted, and the place of weights in crystallography is discussed, especially in structure refinement. Some statistical tests and tools are described and used, including normal probability plots and analyses of variance. Correlation and covariance among parameters and derived results are considered. Possible sources of systematic and other errors in crystal structures are listed and their impact assessed. A simple checklist is provided for assessing results.

Keywords:   statistics, random errors, systematic errors, precision and accuracy, distributions, weights, statistical testing, normal probability plot, analysis of variance, correlation and covariance

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