Best-fit experimental scattering factors derived with least-squares crystal structure refinement procedures

Deming least-squares fit to multiple hyperplanes

A method is derived to fit a set of multidimensional experimental data points having a priori uncertainties and possibly also covariances in all coordinates to a straight line, plane, or hyperplane of any dimensionality less than the number of coordinates. The least-squares formulation used is that of Deming, which treats all coordinates on an equal basis. Experimentalists needing to fit a line...

Crystal structure refinement with SHELXL

The improvements in the crystal structure refinement program SHELXL have been closely coupled with the development and increasing importance of the CIF (Crystallographic Information Framework) format for validating and archiving crystal structures. An important simplification is that now only one file in CIF format (for convenience, referred to simply as `a CIF') containing embedded reflection ...

PEDOMODELS FITTING WITH FUZZY LEAST SQUARES REGRESSION

Pedomodels have become a popular topic in soil science and environmentalresearch. They are predictive functions of certain soil properties based on other easily orcheaply measured properties. The common method for fitting pedomodels is to use classicalregression analysis, based on the assumptions of data crispness and deterministic relationsamong variables. In modeling natural systems such as s...

Goodness-of-fit indices for partial least squares path modeling

This paper discusses a recent development in partial least squares (PLS) path modeling, namely goodness-of-fit indices. In order to illustrate the behavior of the goodness-of-fit index (GoF) and the relative goodness-of-fit index (GoFrel), we estimate PLS path models with simulated data, and contrast their values with fit indices commonly used in covariance-based structural equation modeling. T...

The least squares fit of a hyperplane to uncertain data