Multiparametric scaling of diffraction intensities

TLDR

The paper presents a novel, general approach to scaling diffraction intensities. The method minimizes disagreement among symmetry‑related reflections by refining scale factors modeled as a flexible exponential function that incorporates batch‑specific scale and temperature factors, dose‑dependent temperature corrections, absorption, uneven exposure, and detector‑position‑dependent corrections, and can be extended to additional instrumental effects.

Abstract

A novel and general approach to scaling diffraction intensities is presented. The method minimizes the disagreement among multiple measurements of symmetry-related reflections using a stable refinement procedure. The scale factors are described by a flexible exponential function that allows different scaling corrections to be chosen and combined according to the needs of the experiment. The scaling model presented here includes: scale and temperature factor per batch of data; temperature factor as a continuous function of the radiation dose; absorption in the crystal; uneven exposure within a single diffraction image; and corrections for phenomena that depend on the diffraction peak position on the detector. This scaling model can be extended to include additional corrections for various instrumental and data-collection problems.