10.4. The non-statistical happiness metric

The “happiness” is a non-statistical metric that evaluates the fit in a semantic sense. As explained elsewhere, IFEFFIT uses a Levenberg-Marquardt fitting algorithm and applies Gaussian statistics to the EXAFS analysis problem. For a host of reasons, the application of Gaussian statistics is troublesome for EXAFS. The most striking result is that the reduced χ2 of a good fit is rarely close to 1, as one would expect for a properly conceived Gaussian problem. Even for a very good fit to a metallic standard which returns very sensible parameter values, the reduced χ2 is likely to be in the 10s or 100s.

Although the Gaussian problem is ill-posed, years of experience fitting EXAFS data has taught us much about what constitutes as a good fit. We expect that the R-factor is small. We expect that S20 and σ2 are non-negative. We expact neither ΔR nor E0 will be too large. We know that we should not use too many of the independent points contained in the data.

All of those are things that we consider when examining the results of a fit. When one or more of those things does not hold for a fit, we are unhappy and thus wary of the fit. If, however, all of them hold true, then we might have confidence in the fit, thus making us happy.

10.4.1. A semantic parameter

DEMETER has a simple mechanism for parameterizing the results of the fit to evaluate a semantic assessment of the fit. Each fit starts with a score of 100. Each of those semantic evaluations of the fit are subjected to the simple algorithm. Each such evaluation is a penalty which is subtracted from the score. A fit with a score near 100 is “happy”, which a fit with a score of 60 or below is “unhappy”. It is, therefore, a tool to help you evaluate the result of your fit.

Caution

The word “happiness” was chosen for this parameter because it is silly. This is an ad-hoc, semantic metric. It has no basis in formal statistics. It is, therefore, meaningless and should never be published.

10.4.2. How the happiness is calculated

The fit's happiness is computed using a bunch of configuration parameters from the happiness configuration group. Here is a summary of how the happiness is calculated. All numbers given in the following descriptions can be set using the configuration system.

  1. It should have a small R-factor. An R-factor below 0.2 gives no penalty. An R-factor above 0.6 gives a penalty of 40. R-factors between those values scale linearly between 0 and 40.
  2. If the number of guess parameters is fewer than 2/3 of the number of independent points, no penalty is given. As the number of guess parameters approaches the number of independent points, the penalty grows.
  3. A penalty of 2 is given for each Path with a negative σ2 or σ2 value.
  4. A penalty of 2 is given for each E0, ΔR, or σ2 path parameter of each Path that is too big.
  5. For each restraint that evaluates to something non-zero, a penalty is given that is proportional to the value of the restraint divided by the value of χ2.

The Fit object's happiness attribute is set to the evaluation of the happiness metric. A color is also computed based on this value for use as a semantic indicator in a GUI or web program. The idea behind the color is to serve as a sort of “environmental indicator” providing immediate feedback as to the state of the most recent fit. For instance, a fit that looks good in the sense that the red line plots nicely over the blue line but which displays the unhappy color will induce the user to explore the problem making the fit unhappy. Without that environmental indication, one might see a nice plot and assume that the fit is, in fact, a good one.

The default values of the configuration parameters related to the happiness calculation seems to be reasonable, but you are certainly encouraged to tune those values to give you results that are more useful for your experience. If you do so, please share your work with Bruce so that your experience can be folded back into DEMETER.

Todo

In a future version of DEMETER it will be possible to define a penalty parameter, which is a special kind of GDS object. It will be like an after parameter in the sense that it is evaluated at the end of the fit. Its evaluation will be used as an additional, user-defined subtraction from the happiness. This will give a dynamic, aspect to the happiness evaluation which is specific to the fitting model.

10.4.3. Happiness is not a real statistical parameter

One final note about the happiness metric. Use it to evaluate your progress through a fitting project, but don't publish it. Really. If you do publish it, we will both look like twits.



DEMETER is copyright © 2009-2016 Bruce Ravel – This document is copyright © 2016 Bruce Ravel

This document is licensed under The Creative Commons Attribution-ShareAlike License.

If DEMETER and this document are useful to you, please consider supporting The Creative Commons.