When I fit some Cr compound in Artemis I obtain a e0 for each path around 6.68 . In " Using Artemis" by dr. Bruce Ravel page 49 there is a example where he is also obtaing a 6.59 value for e0. Is there a limit for this e0? I must restrain this value to be under 5? How can I calculate this value? Thanks, Adrian Lita
Hi Adrian, As a simple rule of thumb, the E0 found by Artemis should be on the rising portion of the edge. In other words, go back to Athena and see where on the spectrum you would be if you took the Athena E0 and added the Artemis E0 (which is really a "delta E0"). If the result is on the rising portion of the edge, there's no reason for concern. If it's slightly beyond that, it's possible that the fit is fundamentally valid, but that there is some factor not being accounted for which is biasing the E0 up (e.g. a distance is constrained to a value which is slightly off). If it's way above the rising portion of the edge, you should view the fit with considerable skepticism; it is possible that the fit is off by a whole oscillation in k-space, and is therefore invalid. Hope that helps. --Scott Calvin Sarah Lawrence College At 03:53 PM 6/3/2005 EDT, you wrote:
When I fit some Cr compound in Artemis I obtain a e0 for each path around 6.68 . In " Using Artemis" by dr. Bruce Ravel page 49 there is a example where he is also obtaing a 6.59 value for e0.
Is there a limit for this e0? I must restrain this value to be under 5? How can I calculate this value?
participants (2)
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alita@chemmail.chem.fsu.edu
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Scott Calvin