Search results for "Least trimmed squares"

Iteratively reweighted least squares in crystal structure refinements

2011

The use of robust techniques in crystal structure multipole refinements of small molecules as an alternative to the commonly adopted weighted least squares is presented and discussed. As is well known, the main disadvantage of least-squares fitting is its sensitivity to outliers. The elimination from the data set of the most aberrant reflections (due to both experimental errors and incompleteness of the model) is an effective practice that could yield satisfactory results, but it is often complicated in the presence of a great number of bad data points, whose one-by-one elimination could become unattainable. This problem can be circumvented by means of a robust least-squares regression that…