Setting E0

The «e0» is central to many of the chores that ATHENA performs. Understanding how «e0» is used and how it is set is essential to understanding how ATHENA operates and essential to using ATHENA well.

By default, ATHENA has IFEFFIT determine «e0» and uses the value that IFEFFIT finds. IFEFFIT's algorithm is to find the first peak of the first derivative of μ(E). To avoid settling on a spot in a noisy pre-edge, IFEFFIT makes a series of checks to verify that its guess for «e0» comes after several points in the derivative of μ(E) that are increasing in energy and is followed by several points that are decreasing. The details of this implementation are such that IFEFFIT often chooses a point that is slightly to the high energy side of peak that a person would choose, but it typically is a very good guess.

The actual value of «e0» is used for many things. It is compared to a table of edge energies to determine the value of the «Z» and «edge» parameters. It is the energy reference for the values of the normalization, pre-edge, and spline range parameters. And it is the edge energy in the AUTOBK algorithm.

The calibration and alignment tools can be used to refine the values for «e0». You can also edit its value directly by typing in its entry box. The right-click context menu for «e0» and the Energy menu have several options for other ways of setting «e0».

There are a few situations where the default algorithm will fail. Very noisy data can result in a spurious identification of «e0». Materials which have two inflections in the edge, such as zero-valent zirconium, might have the wrong inflection chosen. Materials with huge edge peaks, such as K₂CrO₄, will have a point in the leading edge of the peak chosen rather than a point in the main edge.

In version 0.9.18, features related to E₀ moved from the Group menu to the Energy menu.

Other ways of setting e0

Aside from the default method described above, ATHENA offers a few other algorithms for setting «E0».

Tabulated atomic value

The tabulated value of the edge energy of the zero-valent element will be used. To determine the element, a transitory value for e0 will be found using IFEFFIT. Once «Z» and «Edge» are found, «E0» is set to the tabulated value.

Fraction of edge step

In this algorithm, a transitory value for E₀ will be found using IFEFFIT. The data are normalized and the point on the edge which has a height equal to a specified fraction of the edge step is chosen as «E0». This normalization is iterated up to 5 times to settle on a stable value. The value of the fraction is set by the♦Bkg → fraction preference, which is 0.5 by default.

Zero crossing

Again, a transitory value for E₀ will be found using IFEFFIT. The second derivative of μ(E) is computed and ATHENA searches in both directions in energy for the nearest zero-crossing of the second derivative, which is then used for «e0».

Peak of L edge white line

A transitory value for E₀ will be found using IFEFFIT. The peak of the white line is then found as the zero crossing of the first derivative of μ(E) after the initial value of E₀ and is used as «e0».

Since all of these additional algorithms rely on IFEFFIT's initial guess of «E0», each is subject to the same caveats given for the default algorithm.

The ♦Bkg → e0 configuration parameter can be set to one of these options, setting the default algorithm for determining «E0».

Submenus under the Group menu can be used to set E0 using one of these algorithms for all groups, or the set of marked groups.