16-19 October 2016
Copenhagen University
Europe/Copenhagen timezone

Improved integration volumes for single crystal diffraction

17 Oct 2016, 17:00
1h 30m
Marble Hall (Copenhagen University)

Marble Hall

Copenhagen University

Thorvaldsensvej 40
Board: 7
Poster Posters


Vickie Lynch (Oak Ridge National Laboratory)


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)


Andrei Savici (Oak Ridge National Laboratory) Xiaoping Wang (Oak Ridge National Laboratory)

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