[Ifeffit] Linear Combination Fitting using ATHENA

Matthew Marcus mamarcus at lbl.gov
Fri Aug 9 11:21:48 CDT 2013

I would guess that you need better standards.  In particular, FeO is not your typical Fe(II) mineral or oxide.  What is the system you're working on?
I have an extensive collection of Fe XANES reference spectra, including a number of Fe(II) species.

LCF gives you the fraction of Fe atoms included in the sample.  For example, suppose you had a sample which was genuinely a mix representable
as FeO.Fe2O3.  Then, LCF would properly report 2/3 Fe2O3 + 1/3 FeO because 2/3 of the Fe atoms are in the Fe2O3 fraction.

On 8/8/2013 8:37 PM, Teck Kwang Choo wrote:
> Hello,
> I have been using ATHENA to perform Linear Combination Fitting (LCF) on my XANES spectrum to quantify the amounts of Fe (II) and Fe (III) in my samples using only FeO and Fe2O3 as standards. The results showed a majority of Fe (II), which is contrary to what was expected.
> This made me wonder if the LCF results from XANES is a molar percentage (mol %) or weight percentage (wt%).
> Could anyone enlighten me on this matter?
> Thanks!
> --
> Teck Kwang Choo
> PhD Student
> Department of Chemical Engineering
> Room 225, Building 36
> Monash University
> Mobile No.: 04-11489904
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