More about systematic errors in charge-density studies

Acta Crystallogr A Found Adv. 2014 Sep;70(Pt 5):499-513. doi: 10.1107/S2053273314012984. Epub 2014 Aug 30.

Abstract

In order to detect and graphically visualize the absence or presence of systematic errors in fit data, conditional probabilities are employed to analyze the statistical independence or dependence of fit residuals. This concept is completely general and applicable to all scientific fields in which model parameters are fitted to experimental data. The applications presented in this work refer to published charge-density data.

Keywords: charge-density studies; conditional probability; quality indicators; statistical independence; systematic errors.