Re: [Ifeffit] Consult a few questions about XAS data analysis

Hi Jun, Two points so Bruce doesn't get two upset. If you included the Athena project you used for the lcf and maybe an excel file of the results you got, then someone could Check what you did, as it is there is almost no way to offer an opinion on that. Bruce gave a course at Dimaond several

Re: [Ifeffit] Hephaestus: Absorption Data Source

Hi Apologies for turning this into a social network, but Robert scanning Krause and Oliver, reminded me of when several decades ago, as a PhD student I typed all the K and L shell values from that paper into a table for Norman Binsted to use in his latest version of Excurve , probably

Re: [Ifeffit] iron carbide fitting with Artemis

Dear Yunyun, I don't think Mike has written anything particularly incorrect , but he didn't point out why this approach is necessary. I believe there are two things you should definitely be aware of. An EXAFS dataset has a very limited amount of information. Approximately deltak.deltaR no of

[Ifeffit] Improving Data Quality in XAFS Spectroscopy Workshop - Q2XAFS 2017 - Reminder to Register & Deadline for Poster Abstracts

[cid:image002.jpg@01D2974C.A644EF90] Q2XAFS 2017 will bring together experts in the field of X-ray Absorption Spectroscopy to discuss aspects of the technique that affect data quality in XAFS experiments. The workshop will provide a forum

[Ifeffit] Self absorption in CeO2 spectrum

Hi Weizi, I know this is rather after the event, but should you do the experiment again, it is probably much easier to get surface sensitivity in this sort of system using conversion electron yield e.g. Schroeder et al Surface Science Volume 324, Issues 2-3, 10 February 1995, Pages L371-L377.

[Ifeffit] q2xafs2017 in August

Hi For those of you that are not aware, Q2XAFS2017 (the International Workshop on Improving Data Quality in XAFS Spectroscopy) is taking place at Diamond Light Source near Oxford, which is where the spires dream, on 14/15 August this summer. See http://www.q2xafs2017.com/ for details /

[Ifeffit] athena LCF issue

Dear Bruce, I realise you may be travelling soon , This is not a very serious bug as I have work rounds. I was demonstrating linear combination fitting in Athena using the gold thiobacteria example this week. I am using 9.25 on a windows 7 computer. I read in all the data from the cynaobacteria

Re: [Ifeffit] problem in data processing in athena (Arkaprava Das)

Dear Arkaprava, The beamline writes a bizarre no. of zeros in to the file. Also there are no headers on the columns which is pretty poor IMO. If you remove most of the zeroes (I just used replace in Wordpad) Athena understands the file fine, though I couldn't tell what the columns were so as

Re: [Ifeffit] Help in background removal with Athena

Hi Irina, I guess in a normal situation you would want to FT at least 5 k(1/A) range to get some sort of shape to your FT peaks which would normally be a range of about 2 -7 k so maybe 190 eV above the edge. However added to that the data has to be good, I am not a C XAS expert but looking at

Re: [Ifeffit] Help in background removal with Athena

-Original Message- From: Ifeffit [mailto:ifeffit-boun...@millenia.cars.aps.anl.gov] On Behalf Of ifeffit-requ...@millenia.cars.aps.anl.gov Sent: 06 September 2016 14:57 To: ifeffit@millenia.cars.aps.anl.gov Subject: Ifeffit Digest, Vol 163, Issue 6 Dear Irina, Your efforts are probably

[Ifeffit] No Reference Foil

Dear Neil, Sorry this may be too exact an interpretation of your English, but if you are looking at the exafs then calibration is normally pretty irrelevant as long as it is not wildly out, as you refine E0 anyway in the fitting. The bond distances will be very little altered by this. If you

Re: [Ifeffit] problem with transfer of prj fils

Hi Thomas Are you sure both the users have the same version of Athena. I have seen this behaviour when discussing analysis with my users and they are not using the latest version of Demeter and I am. Then the prj crashes Athena for the person with the old version. Thanks Fred -- This e-mail

Re: [Ifeffit] X AS tutorial videos

Hi Diamond is happy for anyone to download them. I find the program vlc works well for them. We put them on our anonymous ftp site, but occasionally they are cleared The current link is: ftp://ftpanon.diamond.ac.uk/XAS2011/ Thanks Fred Sent from Samsung tablet Original message

Re: [Ifeffit] Pb compound determination fitting issue

-Original Message- From: ifeffit-boun...@millenia.cars.aps.anl.gov [mailto:ifeffit-boun...@millenia.cars.aps.anl.gov] On Behalf Of ifeffit-requ...@millenia.cars.aps.anl.gov Sent: 25 February 2015 10:48 To: ifeffit@millenia.cars.aps.anl.gov Subject: Ifeffit Digest, Vol 144, Issue 11 Hi

Re: [Ifeffit] Problems with Athena

Hi Austin, Bruce Ravel could surely point out what it is , but there is probably something Athena doesn't like in your header (blank lines??) removing it and then reading the file in works fine (obviously you may want to note of the column headings ) Thanks Fred Mosselmans -Original

Re: [Ifeffit] Principal Component Analysis (PCA) for XANES

Dear Teck, ITFA does transformation factor analysis as well, if you just want to do PCA, the PCA module in Sam Webb's sixpack is quite intuitive to use. https://home.comcast.net/~sam_webb/sixpack.html cheers Fred -- This e-mail and any attachments may contain confidential, copyright and or

Re: [Ifeffit] [ifeffit] XAS lectures

Hi Velea I am pleased to say that the videos of the esteemed Dr Ravel giving his lectures at Diamond in November 2011 are now available again on our new Diamond website but at a new page http://www.diamond.ac.uk/Beamlines/Spectroscopy/Techniques/XAS.html Please Bruce and anyone else who links to

Re: [Ifeffit] How to identify Mn Mn Corner edge paths in Artemis

Hi Sathish, There are no corner sharing paths in your feff calculation as the perfect birnessite model you are using only has edge sharing octahedra. I am not a phyllomanganate expert so can't help with a structure suggestion to try but using google I would think you could find a structure

Re: [Ifeffit] Standard Mn(III) oxides for LCF fitting? problem in

Dear Sathish, You are right to be dubious about your Mn2O3 spectra, it looks to have much too small a white line compared to literature data and thus probably suffers from Some sort of thickness effects. You can find some MnOxide spectra in Matt's data base

Re: [Ifeffit] fitting a specific k range

What I find reassuring about Bruce's warnings is they allow you to think properly about what you are doing. Fortunately, unlike Chris, I am not of a size where I have to worry about falling down rabbit holes, unless American rabbits are much bigger than English ones. I would commend Matt's

[Ifeffit] LCF fitting marked groups in Athena

Dear Bruce, The PCA fitting marked groups on Athena seems to have a problem in windows. Using your teaching example if you highlight several (e.g. 3 spectra ) and try to fit them to some standard using the fit marked group button the programme does some LCF fitting and then seems to be about

[Ifeffit] re Athena: Target transform function not working

Dear Bruce, Following the instructions you gave John Hayes, I tried installing this fix on both a windows XP and Windows 7 machine today. Installing the PCA.pm file in the strawberry\perl\site\lib\Demeter folder seems to result in the crashing Athena when the pca tab is selected. I initially

[Ifeffit] Problem opening Demeter in Windows - doesn't work at all (Arjen van Veelen)

Hi Arjen the most common cause of this is the lack of a directory for the log file for either artemis or athena to write to. in windows 7. see the link bruce sent. if that directory doesn't exist ( or for some bizarre reason they cant write to it) ,neither program will create it and when you

[Ifeffit] atoms bug in 9.18.2

Hi Bruce This is so minor that I am unsure whether to report it, but working on a windows xp computer the add a site button in atoms doesn't seem to work. I found it initially, when entering a partial occupancy containing cif where I was manually entering the atom positions as I am rubbish at

[Ifeffit] Split white line in TcO2 spectra and similar Tc(IV) octahedral environments

Hi, Tc(IV) which is a d3 configuration ion, when octahedrally coordinated by O ligands eg TcO2 has what I would call a split white line (see attached image) in the K-edge XANEs. Others might call it a very strong second resonance . The image is from TC in an iron oxide phase by the way. One

Re: [Ifeffit] Demeter install for Administrator/User computer (Melissa Menard)

I think the problem is solved by making a Demeter folder in the application data folder for each user. If you search the ifeffit mailing list you'll see this has been covered before http://www.mail-archive.com/ifeffit@millenia.cars.aps.anl.gov/msg03167.html Fred Prof. J F W Mosselmans

[Ifeffit] possible minor bug in atoms in artemis probably just me

Hi Bruce et al. I searched the mailing list for something similar as i feel this is so obvious it must be there to find. However i could n't find it so ... Also there's are easy workable workarounds so it's not very important. I was XAS data for atoms that sit in substituted sites in a known

Re: [Ifeffit] New Demeter Win7 install (?) problems

Hi i dont know if this is relevant but the problem sounds similar to one i had at Diamond with Demeter that was covered on the list about six weeks ago. that was with XP hence i am not certain it's relevant. what was missing is the demeter folder for the log file to write to in the %appdata%

[Ifeffit] Re Iffeffit LCF

Dear Niken, I have had a look and i am afraid there are some problems, so what follows is not very positive. I am not sure your normalisation of the dilute samples is very good i ended up treating each spectrum slightly individually using a post-edge range of about 40-90 and adjusting the

[Ifeffit] Re Iffeffit LCF

Dear Niken, To my untutored eye your normalisation and fitting look OK so thus it comes down to the data or whether the treatment is valid: Did you collect the data in fluorescence mode? Two possible problems occur to me. As thiophene is a liquid at RT unless you did the experiment cryogenically

[Ifeffit] demeter on xp access for all users

Hi I am sure this has probably been posted before but I couldn't find it on a rudimentary search of the mailing list archive- I think Bruce fixed it in a previous release after the course he gave at Diamond. I'd recommend it when the video comes out soon But having installed the latest

Re: [Ifeffit] Preparation help with fly ash sample with

Dear Mengling, As Caroline Peacock from Leeds has successfully done Tl L3 microXAFS on some samples on I18 at diamond, I Have a little experience. She has a paper on the work currently in review. As Matt says if you have Pb in the sample your data is limited to just under 350 eV (10 k). Micro

[Ifeffit] Job Vacancy in UK

Because of an internal promotion, there is now a vacancy for a beamline scientist on the microfocus spectroscopy beamline at Diamond. The details can be found at http://www.diamond.ac.uk/Home/Jobs/Current/DIA0638-TH.html Thanks Fred Prof. J F W Mosselmans Principal Beamline Scientist I18