Application of statistical criteria in the presence of systematic errors in GED

Abstract

When systematic errors (external radiation, faults in drawing the background curve, too rough model or too strict constraints on the set of determined parameters, etc.) in gas electron diffraction are significant and comparable to random ones, it is necessary to modify the generally accepted statistical formulas used to estimate the errors of the fitted parameters. We present a modified computational procedure accounting for systematic errors in the input data and examples of parameter evaluation for molecules with internal rotation. In all these examples, the confidence intervals for the parameters become narrower.