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Figure 1
Flowchart showing the peak integration scheme for three-dimensional profile fitting. The steps in the yellow box are performed for each peak in a data set. Note that while predicted peak locations are used for initial guesses, the peak position is not restricted to its predicted location. The time-of-flight (TOF) and bivariate Gaussian (BVG) fits (§[link]2.3) were performed separately to computationally simplify fitting all three dimensions. These two fits are then projected to three dimensions and multiplied together to generate the peak shape. This peak shape is then scaled to the observed data and background is added to create the model peak.

Journal logoSTRUCTURAL
ISSN: 2059-7983
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