- Ifeffit - millenia.cars.aps.anl.gov

sulfur XAS for Li2SO3
by Enyuan Hu 21 Aug '23

21 Aug '23

Hi all, I am wondering if anyone has sulfur XAS for Li2SO3. Data/help is much appreciated and relevant reference will be cited. Thank you. Enyuan

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Larch and calculation of theoretical EXAFS via cif -files part 2
by Mangold, Stefan (IPS) 14 Aug '23

14 Aug '23

Dear all, i have another set of cif files, which also don't work on larch. They work with Artemis, except that they hit the 500 atoms limit per cluster. This won't be a problem in larch, because of the option to exclude the H-atoms. One problem seems to occur on the line _chemical_formula_moiety ; 2(C18 H36 K1 N2 O6 1+),Bi2 2- ; which I rewrote to _chemical_formula_moiety '2(C18 H36 K1 N2 O6 1+),Bi2 2-' but still I got the message Error reading CIF File: /Users/stefanmangold/Documents/eigene_Daten/Messdaten/PrepMessungen/XPS-Proben/Bi2-crypt-222_e.cif Traceback (most recent calls last): File "/Users/stefanmangold/xraylarch/lib/python3.10/site-packages/larch/wxlib/cif_browser.py", line 618, in onImportCIF cif_data = parse_cif_file(path) File "/Users/stefanmangold/xraylarch/lib/python3.10/site-packages/larch/xrd/amcsd.py", line 142, in parse_cif_file raise ValueError(f'Cannot read symmetries from file {filename:s}') ValueError: Cannot read symmetries from file /Users/stefanmangold/Documents/eigene_Daten/Messdaten/PrepMessungen/XPS-Proben/Bi2-crypt-222_e.cif Anybody an idea, I attached the unchanged file (Bi2-crypt-222.cif) and the edited file (Bi2-crypt-222_e.cif). Any idea what’s wrong? best regards Stefan

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Larch and calculation of theoretical EXAFS via cif -files
by Mangold, Stefan (IPS) 10 Aug '23

10 Aug '23

Dear all, i have some cif files, which doesn’t work on larch. One example is KBi2, which works well on Artmenis with feff6. The same file (and also the cifs found in the database) won't work on larch (not with feff 6 nor feff8). There is no error message displayed -> just, that feff is started. ######## ### # Run Feff in folder: /Users/Name/.larch/feff/Bi1_L3_Bismuth_potassium__2_1__cif200012_13 ### ####### no result even after hours. Any ideas? Best regards Stefan

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request for comments on XDI and NeXuS data formatting
by Matt Newville 08 Aug '23

08 Aug '23

Hi Folks, As some of you are aware, there is a Q2XAFS meeting in a few weeks. I will be presenting some work on using NeXuS and HDF5 to store and distribute XAS data. This builds on and closely follows the XDI format from Bruce Ravel. While XDI is a great way to represent a single XAS spectrum, it is not able to contain multiple spectra. It also is not very specific about how to deal with data files with a large number (say, > 20) columns as might be found coming from many beamlines with multi-element detectors. I think that many of us are starting to see the need to regularly provide "raw" or "nearly raw" data as supplementary data for published articles or as part of datasets made available under FAIR data principles. While XDI could be one way to do that, I think it is also reasonable to reconsider formats other than plaintext files holding one spectrum. As I am preparing to present this, I've put together something like a blog post on a proof-of-concept for a NeXuS file format based on XDI at https://millenia.cars.aps.anl.gov/nxxas/. There are a few example data files using the proposed layout at https://millenia.cars.aps.anl.gov/nxxas/nexus_xas.html. There is also a Pull Request in with the NeXuS developers for this. If you are interested and have time over the next week or two, please read the pages above and let me know your thoughts on this. I know that not everyone is interested in this, but I also know that some who might be interested are not able to attend Q2XAFS. I think the discussion on this topic should be as wide as possible, which is why I am posting this here and before the meeting. Thanks, --Matt Newville <newville at cars.uchicago.edu>

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Re: [Ifeffit] Ifeffit Digest, Vol 246, Issue 3
by laavakyan 05 Aug '23

05 Aug '23

Dear Daria, thank you very much for your reply, supplied reference and hint about data processing Best regards, Leon On 8/4/23 09:32, ifeffit-request(a)millenia.cars.aps.anl.gov wrote: > Send Ifeffit mailing list submissions to > ifeffit(a)millenia.cars.aps.anl.gov > > To subscribe or unsubscribe via the World Wide Web, visit > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > or, via email, send a message with subject or body 'help' to > ifeffit-request(a)millenia.cars.aps.anl.gov > > You can reach the person managing the list at > ifeffit-owner(a)millenia.cars.aps.anl.gov > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Ifeffit digest..." > > > Today's Topics: > > 1. Re: Ifeffit Digest, Vol 246, Issue 1 (Daria Boglaienko) > 2. Re: EasyXAFS - any experience with? (laavakyan) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 3 Aug 2023 17:18:35 +0000 > From: Daria Boglaienko<dbogl003(a)fiu.edu> > To:"ifeffit(a)millenia.cars.aps.anl.gov" > <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] Ifeffit Digest, Vol 246, Issue 1 > Message-ID: > <DM6PR05MB60587A50DD443C31FFD2EAF08B08A(a)DM6PR05MB6058.namprd05.prod.outlook.com> > > Content-Type: text/plain; charset="us-ascii" > > Hello Leon, > > I frequently use the easyXAFS instruments in Pacific Northwest National Laboratory. If samples are well made, then even the troublesome fluorescence lines can be managed and cancelled out during the data processing once you collect both It and I0 at the same power making the dead time and count rate to match. > This is a paper I published where we collected XAS data both in the lab and APS: Boglaienko D, Andersen A et al X-ray absorption spectroscopy of trivalent Eu, Gd, Tb, and Dy chlorides and oxychlorides. J. Allows Compounds. 2022. > > Also, easyXAFS company has an excellent customer support. > > Daria -- Авакян Леон Александрович профессор каф. теор. и выч. физики физический факультет Южный федеральный университет +79185630854 laavakyan(a)sfedu.ru

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Re: [Ifeffit] EasyXAFS - any experience with?
by laavakyan 04 Aug '23

04 Aug '23

Dear Michele, thank you very much for your reply! It is very valuable, Best regards, Leon On 8/3/23 20:00, ifeffit-request(a)millenia.cars.aps.anl.gov wrote: > Send Ifeffit mailing list submissions to > ifeffit(a)millenia.cars.aps.anl.gov > > To subscribe or unsubscribe via the World Wide Web, visit > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > or, via email, send a message with subject or body 'help' to > ifeffit-request(a)millenia.cars.aps.anl.gov > > You can reach the person managing the list at > ifeffit-owner(a)millenia.cars.aps.anl.gov > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Ifeffit digest..." > > > Today's Topics: > > 1. Re: Ifeffit Digest, Vol 246, Issue 1 (Michele Piana) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 2 Aug 2023 20:13:13 +0000 > From: Michele Piana<michele.piana(a)tum.de> > To:"ifeffit(a)millenia.cars.aps.anl.gov" > <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] Ifeffit Digest, Vol 246, Issue 1 > Message-ID:<0c838f5f84a14ae5a5b130a8dbeea2cc(a)tum.de> > Content-Type: text/plain; charset="us-ascii" > > Dear Leon, > you can request the publications relative to easyXAFS here (it takes a few minutes to receive them): > https://www.easyxafs.com/copy-of-links > I am currently analyzing XAFS data from that instrument and I can tell that the data in the XANES region look good in terms of signal-to-noise ratio, also collecting them for just 1 hour. > To get sufficiently good data in the EXAFS region would need much longer data collections. > One annoying disadvantage is coming from spurious fluorescence peaks from the standard X-Ray tubes used. > The measurable elements and edges are limited, of course. > > Best regards > Michele Piana > > > -----Original Message----- > From: Ifeffit<ifeffit-bounces(a)millenia.cars.aps.anl.gov> On Behalf Ofifeffit-request(a)millenia.cars.aps.anl.gov > Sent: Wednesday, 2 August 2023 19:00 > To:ifeffit@millenia.cars.aps.anl.gov > Subject: Ifeffit Digest, Vol 246, Issue 1 > > Send Ifeffit mailing list submissions to > ifeffit(a)millenia.cars.aps.anl.gov > > To subscribe or unsubscribe via the World Wide Web, visit > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > or, via email, send a message with subject or body 'help' to > ifeffit-request(a)millenia.cars.aps.anl.gov > > You can reach the person managing the list at > ifeffit-owner(a)millenia.cars.aps.anl.gov > > When replying, please edit your Subject line so it is more specific than "Re: Contents of Ifeffit digest..." > > > Today's Topics: > > 1. EasyXAFS - any experience with? (laavakyan) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 2 Aug 2023 17:23:48 +0300 > From: laavakyan<laavakyan(a)sfedu.ru> > To:Ifeffit@millenia.cars.aps.anl.gov > Subject: [Ifeffit] EasyXAFS - any experience with? > Message-ID:<50478bcd-56fa-536a-3a62-bb8de37e844e(a)sfedu.ru> > Content-Type: text/plain; charset=UTF-8; format=flowed > > Dear Ifeffit and XAFS society, > > I am regularly receiving the advertisements from EasyXAFS with their in-laboratory XAFS setups, but can not find any publication track record about the usage of their setups (except for XES ones, which are a few). > > Is there any information or user feedbacks about EasyXAFS? May be there are results in synchrotron proposals, etc? > > The question rises since I have recommended them to colleagues in Republic of Armenia and they are going to purchase one of the setups. > > Regards, > Leon Avakyan > > > > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > Unsubscribe:http://millenia.cars.aps.anl.gov/mailman/options/ifeffit > > > ------------------------------ > > End of Ifeffit Digest, Vol 246, Issue 1 > *************************************** > > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > Unsubscribe:http://millenia.cars.aps.anl.gov/mailman/options/ifeffit > > > ------------------------------ > > End of Ifeffit Digest, Vol 246, Issue 2 > *************************************** -- Авакян Леон Александрович профессор каф. теор. и выч. физики физический факультет Южный федеральный университет +79185630854 laavakyan(a)sfedu.ru

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Re: [Ifeffit] Ifeffit Digest, Vol 246, Issue 1
by Daria Boglaienko 03 Aug '23

03 Aug '23

Hello Leon, I frequently use the easyXAFS instruments in Pacific Northwest National Laboratory. If samples are well made, then even the troublesome fluorescence lines can be managed and cancelled out during the data processing once you collect both It and I0 at the same power making the dead time and count rate to match. This is a paper I published where we collected XAS data both in the lab and APS: Boglaienko D, Andersen A et al X-ray absorption spectroscopy of trivalent Eu, Gd, Tb, and Dy chlorides and oxychlorides. J. Allows Compounds. 2022. Also, easyXAFS company has an excellent customer support. Daria ________________________________ From: Ifeffit <ifeffit-bounces(a)millenia.cars.aps.anl.gov> on behalf of ifeffit-request(a)millenia.cars.aps.anl.gov <ifeffit-request(a)millenia.cars.aps.anl.gov> Sent: Wednesday, August 2, 2023 10:00 AM To: ifeffit(a)millenia.cars.aps.anl.gov <ifeffit(a)millenia.cars.aps.anl.gov> Subject: Ifeffit Digest, Vol 246, Issue 1 Note: This message originated from outside the FIU Faculty/Staff email system. Send Ifeffit mailing list submissions to ifeffit(a)millenia.cars.aps.anl.gov To subscribe or unsubscribe via the World Wide Web, visit http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit or, via email, send a message with subject or body 'help' to ifeffit-request(a)millenia.cars.aps.anl.gov You can reach the person managing the list at ifeffit-owner(a)millenia.cars.aps.anl.gov When replying, please edit your Subject line so it is more specific than "Re: Contents of Ifeffit digest..." Today's Topics: 1. EasyXAFS - any experience with? (laavakyan) ---------------------------------------------------------------------- Message: 1 Date: Wed, 2 Aug 2023 17:23:48 +0300 From: laavakyan <laavakyan(a)sfedu.ru> To: Ifeffit(a)millenia.cars.aps.anl.gov Subject: [Ifeffit] EasyXAFS - any experience with? Message-ID: <50478bcd-56fa-536a-3a62-bb8de37e844e(a)sfedu.ru> Content-Type: text/plain; charset=UTF-8; format=flowed Dear Ifeffit and XAFS society, I am regularly receiving the advertisements from EasyXAFS with their in-laboratory XAFS setups, but can not find any publication track record about the usage of their setups (except for XES ones, which are a few). Is there any information or user feedbacks about EasyXAFS? May be there are results in synchrotron proposals, etc? The question rises since I have recommended them to colleagues in Republic of Armenia and they are going to purchase one of the setups. Regards, Leon Avakyan ------------------------------ Subject: Digest Footer _______________________________________________ Ifeffit mailing list Ifeffit(a)millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit ------------------------------ End of Ifeffit Digest, Vol 246, Issue 1 ***************************************

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Re: [Ifeffit] Ifeffit Digest, Vol 246, Issue 1
by Michele Piana 02 Aug '23

02 Aug '23

Dear Leon, you can request the publications relative to easyXAFS here (it takes a few minutes to receive them): https://www.easyxafs.com/copy-of-links I am currently analyzing XAFS data from that instrument and I can tell that the data in the XANES region look good in terms of signal-to-noise ratio, also collecting them for just 1 hour. To get sufficiently good data in the EXAFS region would need much longer data collections. One annoying disadvantage is coming from spurious fluorescence peaks from the standard X-Ray tubes used. The measurable elements and edges are limited, of course. Best regards Michele Piana -----Original Message----- From: Ifeffit <ifeffit-bounces(a)millenia.cars.aps.anl.gov> On Behalf Of ifeffit-request(a)millenia.cars.aps.anl.gov Sent: Wednesday, 2 August 2023 19:00 To: ifeffit(a)millenia.cars.aps.anl.gov Subject: Ifeffit Digest, Vol 246, Issue 1 Send Ifeffit mailing list submissions to ifeffit(a)millenia.cars.aps.anl.gov To subscribe or unsubscribe via the World Wide Web, visit http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit or, via email, send a message with subject or body 'help' to ifeffit-request(a)millenia.cars.aps.anl.gov You can reach the person managing the list at ifeffit-owner(a)millenia.cars.aps.anl.gov When replying, please edit your Subject line so it is more specific than "Re: Contents of Ifeffit digest..." Today's Topics: 1. EasyXAFS - any experience with? (laavakyan) ---------------------------------------------------------------------- Message: 1 Date: Wed, 2 Aug 2023 17:23:48 +0300 From: laavakyan <laavakyan(a)sfedu.ru> To: Ifeffit(a)millenia.cars.aps.anl.gov Subject: [Ifeffit] EasyXAFS - any experience with? Message-ID: <50478bcd-56fa-536a-3a62-bb8de37e844e(a)sfedu.ru> Content-Type: text/plain; charset=UTF-8; format=flowed Dear Ifeffit and XAFS society, I am regularly receiving the advertisements from EasyXAFS with their in-laboratory XAFS setups, but can not find any publication track record about the usage of their setups (except for XES ones, which are a few). Is there any information or user feedbacks about EasyXAFS? May be there are results in synchrotron proposals, etc? The question rises since I have recommended them to colleagues in Republic of Armenia and they are going to purchase one of the setups. Regards, Leon Avakyan ------------------------------ Subject: Digest Footer _______________________________________________ Ifeffit mailing list Ifeffit(a)millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit ------------------------------ End of Ifeffit Digest, Vol 246, Issue 1 ***************************************

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EasyXAFS - any experience with?
by laavakyan 02 Aug '23

02 Aug '23

Dear Ifeffit and XAFS society, I am regularly receiving the advertisements from EasyXAFS with their in-laboratory XAFS setups, but can not find any publication track record about the usage of their setups (except for XES ones, which are a few). Is there any information or user feedbacks about EasyXAFS? May be there are results in synchrotron proposals, etc? The question rises since I have recommended them to colleagues in Republic of Armenia and they are going to purchase one of the setups. Regards, Leon Avakyan

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Advanced EXAFS analysis course Nov. 1-3
by Anatoly Frenkel 21 Jul '23

21 Jul '23

Dear colleagues: Please share this info with your students and postdocs. The application deadline is Aug. 31. https://www.bnl.gov/xafscourse/ Remember to state your expertise with EXAFS data analysis and modeling in the application. Regards, Anatoly ------------------------------------------------------------------- Anatoly I. Frenkel Professor Department of Materials Science and Chemical Engineering (primary appointment) Department of Chemistry (affiliate appointment) * Stony Brook University * Stony Brook, NY 11794 Email: anatoly.frenkel(a)stonybrook.edu <https://mail.bnl.gov/OWA/redir.aspx?C=F6wCGt4adziN6IvpdRQ-rWdgy3Oaoif_x-0yb…> http://you.stonybrook.edu/frenkel Co-Director and Spokesperson, Synchrotron Catalysis Consortium (SCC) at BNL http://you.stonybrook.edu/scc2 Joint Appointment: Senior Chemist Chemistry Division, *Brookhaven National Laboratory* Upton, NY 11973. Ph: 631-344-3013. Group: 631-344-3494 Email: frenkel(a)bnl.gov https://www.bnl.gov/staff/frenkel -------------------------------------------------------------------

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