Speaker
Vickie Lynch
(Oak Ridge National Laboratory)
Description
There are many methods for integrating single crystal peaks, but most have problems finding the volume in which to integrate the peaks. Also many peaks are near the edge of detectors or between detectors and the integrated intensity is underestimated. New work has been done to improve the integration volumes for peaks from single crystal instruments that have tens of thousands of peaks with many of them weak. The regions around the strong peaks are fit in reciprocal space with a 3D combination of a Gaussian functions and exponentials to fit the center, tail, and background of the peak. These 3D fits are saved and machine learning is used to decide which fit to apply to each of the weak peaks. Integration is done on the 3D fits of the data. The fits and the integration of the peaks are done in parallel. This work will be implemented in Mantid as a new algorithm.
Primary authors
Richard Archibald
(Oak Ridge National Laboratory)
Vickie Lynch
(Oak Ridge National Laboratory)
Co-authors
Andrei Savici
(Oak Ridge National Laboratory)
Xiaoping Wang
(Oak Ridge National Laboratory)
