RE: Cobalt stearate

Hello Lucas, The stearate component suggest that you will more likely have to search the Cambridge Structural database (CSD) – this contains many organic structures that are not contained in either COD or the ICSD. From the structure it should be easy to generate a pattern. Best regards [cid

Re: Cobalt stearate

Hi there. Have you tried to run a analysis on the highscore plus software ? The Highscore plus software can show the cif files which better match with you pattern Atenciosamente (Yours Sincerely), Renato B. Silva Em qua., 23 de jul. de 2025, 10:49, Lucas Bonan Gomes escreveu: > Dear colleague

Re: magnetic structure defined by 2 or more irreps

+ rietveld_l@ Maybe this is not eactly the same situation, but some examples of magnetic structure described as a mixture of two irreps are given for orthoferrites in old Izyumov's book ("Neutron Diffraction of Magnetic Materials"), chapter 13, pg. 105: called "abnormal magnetic structures". --

Re: Temporary failure of Rietveld_L mailing list

+ Rietveld_L@ I guess, one simple way could be to run File>Export Plot> as .csv file in the menu from Liveplot window.Then you could slightly edit output csv to further import it to Origin or write some import script directly in Origin. Sincerely,Maxim. To: Alan W Hewat (alan.he...@

Re: Temporary failure of Rietveld_L mailing list

Ok. Thank you I would like to know How to extract the data from gsas1 to origin lab. Em ter., 24 de jun. de 2025, 10:44, Alan W Hewat < alan.he...@neutronoptics.com> escreveu: > Dear list members, due to recent changes with the ILL email server, the > Rietveld_L@ill.fr was apparently unavailable

Re: CIF for Visual Studio Code extension

envoyé : 25 avril 2025 à 03:53de : Matthew Rowles à : RIETVELD_L Distribution List objet : CIF for Visual Studio Code extension>  you are also able to specify your own in your settings.json file.First time I opened a json file, the only thing I could say was "seriously ?"Showing you a small one :

Re: Topas5 issue

quite annoying not updating Win11. If there is a way to resolve this > issue it will be greatly appreciated. > bests > Davide > > > > *From:* rietveld_l-requ...@ill.fr *On Behalf > Of *Holger Kletti > *Sent:* Thursday, April 24, 2025 11:31 AM > *To:* rietveld_l@ill.fr

RE: Topas5 issue

, 2025 11:31 AM To: rietveld_l@ill.fr Subject: Re: Topas5 issue May be it is not a question of TOPAS but a question of also updating the dongle licence software (CodeMeter ?). If this is incompatible with W11 (i don't use it) TOPAS won't start because of "missing" dongle. Holg

Re: Topas5 issue

May be it is not a question of TOPAS but a question of also updating the dongle licence software (CodeMeter ?). If this is incompatible with W11 (i don't use it) TOPAS won't start because of "missing" dongle. Holger Am 24.04.2025 um 10:18 schrieb Matthew Rowles: We had a similar issue on Windo

Re: Topas5 issue

We had a similar issue on Windows 11. Uninstalling the update fixed it for us. On Thu, 24 Apr 2025 at 16:05, wrote: > Hi, > I have topas5, it uses to work fine until today. I have updated windows > and since then topas5 doesn’t start. > I have uninstalled the update, but nothing is changed. > do

Re: B3+

>At this point not sure we can say for sure is the last paper. Indeed is one to keep in the library, missing Lachlan….Missing Lachlan too. 15 years already ! What was he doing on this frozen lake ?Imagine, we would have version 20 of Nexus...http://www.cristal.org/DU-SDPD/nexus/iucr/unige/crystal

Re: B3+

are strange. >> >> Once awakened it is hard to stop, so now this new (BF4) based compound >> >> of which the powder diffraction pattern was sleeping in my drawers >> >> since 1990, indexed in 2005, solved in 2025. >> >> Armel >> >> >>

Re: B3+

ow this new (BF4) based compound > > of which the powder diffraction pattern was sleeping in my drawers > > since 1990, indexed in 2005, solved in 2025. > > Armel > > > > > *envoyé :* 26 mars 2025 à 11:35 > *de :* François GOUTENOIRE > *à :* rietveld_l@il

Re: B3+

e strange. > > Once awakened it is hard to stop, so now this new (BF4) based compound > > of which the powder diffraction pattern was sleeping in my drawers > > since 1990, indexed in 2005, solved in 2025. > > Armel > > > > > *envoyé :* 26 mars 2025 à 11:35 &

Re: B3+

is delivered yet...Commercial companies are strange.Once awakened it is hard to stop, so now this new (BF4) based compoundof which the powder diffraction pattern was sleeping in my drawerssince 1990, indexed in 2005, solved in 2025.Armelenvoyé : 26 mars 2025 à 11:35de : François GOUTENOIRE à : rietveld_l@

Re: B3+

of a Checkcif alert >> C : >> >> *PLAT241* Type_2 Test for unusually high U(eq) as compared with bonded >> neighbours >> >> Using the B3+ scattering factors instead of neutral B ones, the Boron >> thermal parameter >> >> decreased from 6.5 to 2.2

Re: B3+

e...@gmail.com> *cc :* "Rietveld List (rietveld_l@ill.fr)" <mailto:Rietveld_L@ill.fr> *objet :* Re: B3+ While the availability of the scattering factor for B3+ is certainly a novelty (at least for me), one should be aware that, even in BF4 (where highly electronegative F at

Re: B3+

reased from 6.5 to 2.2 A**2. > > Armel > > > > *envoyé :* 22 mars 2025 à 20:03 > *de :* Masciocchi Norberto > > *à :* Le Bail Armel , > Matthew Rowles > *cc :* "Rietveld List (rietveld_l@ill.fr)" > > *objet :* Re: B3+ > > While the availabili

Re: B3+

Then I have a "stupid question", can we replace B3+ with He with the same number of electrons ? Not at all! He has a much lower nuclear charge than B, so the electron cloud of B will be much more dense at low(er) distances from the nucleus. The corresponding atomic form factors will then dec

Re: B3+

Armel *envoyé :* 22 mars 2025 à 20:03 *de :* Masciocchi Norberto *à :* Le Bail Armel , Matthew Rowles *cc :* "Rietveld List (rietveld_l@ill.fr)" *objet :* Re: B3+ While the availability of the scattering factor for B3+ is certainly a novelty (at least for me), one should

Re: B3+

2025 à 20:03de : Masciocchi Norberto à : Le Bail Armel , Matthew Rowles cc : "Rietveld List (rietveld_l@ill.fr)" objet : Re: B3+While the availability of the scattering factor for B3+ is certainly a novelty (at least for me), one should be aware that, even in BF4 (where highly electronegati

Re: B3+

turday, March 22, 2025 7:57:27 PM To: Matthew Rowles Cc: Rietveld List (rietveld_l@ill.fr) Subject: Re: B3+ Thanks a lot ! Armel envoyé : 22 mars 2025 à 17:26 de : Matthew Rowles à : Luca Lutterotti cc : Le Bail Armel , "Rietveld List (rietveld_l@ill.fr)" objet : Re:

Re: B3+

Thanks a lot !Armelenvoyé : 22 mars 2025 à 17:26de : Matthew Rowles à : Luca Lutterotti cc : Le Bail Armel , "Rietveld List (rietveld_l@ill.fr)" objet : Re: B3+Try https://onlinelibrary.wiley.com/iucr/doi/10.1107/S2053273323010550Andhttps://journals.iucr.org/paper?ae5125MatthewOn T

Re: B3+

Try https://onlinelibrary.wiley.com/iucr/doi/10.1107/S2053273323010550 And https://journals.iucr.org/paper?ae5125 Matthew On Thu, 20 Mar 2025, 15:47 Luca Lutterotti, wrote: > Nope, I checked what I have and I use Xraylib now in Maud but also there > is only B neutral. Maybe someone can calcul

Re: B3+

Nope, I checked what I have and I use Xraylib now in Maud but also there is only B neutral. Maybe someone can calculate them? Ciao Luca  Luca Lutterotti Dipartimento di Ingegneria Industriale Università di Trento via Sommarive, 9 - 38123 Trento (Italy) tel. +39 0461 282

Re: Millisite crystal structure?

Ta a lot Stephan I'll have a shot at that Thanks Matthew On Thu, 26 Dec 2024, 17:56 Stefan Seidlmayer, wrote: > Dear Matthew, > > it seems that based on this article from the 70s the Millisite structure > should definitely be a subgroup of the wardite structure. > Thankfully the wardite has b

Re: Millisite crystal structure?

I was afraid of that. Unfortunately, my sample is a powder containing about 3 or 4 different alkali phosphates, so a little tricky. On Tue, 24 Dec 2024, 15:51 Alan W Hewat, wrote: > Current (2023) knowledge, including main x-ray lines, is summarised on > https://www.mindat.org/min-2712.html > wh

Re: Millisite crystal structure?

Dear Matthew I am not sure but using the cell parameters you gave and the restriction that Ca and Al must be contained in the structure gives only 1 entry in ICSD. The fluorowardite, as published here: https://www.degruyter.com/document/doi/10.2138/am.2014.4663/html The structure would be ICSD-#

Re: Millisite crystal structure?

Current (2023) knowledge, including main x-ray lines, is summarised on https://www.mindat.org/min-2712.html which also links to the extensive American Mineralogy database (which does not include Millisite). If you have a clean sample, you may need neutrons to distinguish it from similar hydrated mi

Re: primary Soller Slit

Look at peaks at lower 2theta, e.g. 10 deg. . Peter Y. Zavalij, Ph.D. Director, X-ray Crystallographic Center (XCC) Department of Chemistry and Biochemistry University of Maryland, College Park, MD 20742 XCC Website

Re: primary Soller Slit

I would like to add to Reinhard Neder's clear explanation that modern analysis software such as TOPAS, GSAS-II, and FULLPROF are able to model the axial divergence asymmetry at low angles efficiently. Earlier implementations and older software, using approximations like Pearson VII, not so much, a

Re: primary Soller Slit

Dear Davide, the primary purpose of Soller slits in Bragg-Brentano geometry is to reduce the axial divergence. Thus, a removal of the primary Soller slit will cause a) strong asymmetry of the low angle diffraction peaks b) maybe axial beam overflow of the sample, resulting in "strange backg

Re: primary Soller Slit

Dear Davide, I assume the diffractometer type you are talking about is a Bragg-Brentano diffractometer with flat sample. Such a diffractometer commonly uses a ~ 1cm long footprint of the electron beam onto the target (Cu, Co, Mo etc). Correspondingly the detector is about a good cm wide as w

Re: some uncertainties regarding the Rietveld refinement results in TOPAS

Hi Daniel The peak shape variation comes from exponential absorption of the incident and directed X-rays due to their interaction below the specimen's surface. In the case of a finite thickness sample, this exponential gets truncated. I'm pretty sure I talk about this in Rowles & Buckley. Intensi

Re: [External] Re: some uncertainties regarding the Rietveld refinement results in TOPAS

ith your refinements. > > Dave > -- > *From:* rietveld_l-requ...@ill.fr on behalf > of Matthew Rowles > *Sent:* Wednesday, November 6, 2024 11:03 PM > *To:* Łukasz Kruszewski > *Cc:* Rietveld > *Subject:* [External] Re: some uncertainties

Re: some uncertainties regarding the Rietveld refinement results in TOPAS

Dear All, Just to be sure on two of the Q&As: Le 07/11/2024 à 05:03, Matthew Rowles a écrit : Great questions! > Is it worthy to use the parameter known as "Sample Thickness", associated with the Absorption Correction in TOPAS? Generally, no. You only need to worry about it if the penetrat

Re: some uncertainties regarding the Rietveld refinement results in TOPAS

Great questions! > does the Absorption correction also influences microabsorption? No. The absorption correction in TOPAS is only a peak-shape correction to account for the transparency of the specimen. There is no real way to correct for microabsorption beyond grinding to a fine particle size, c

RE: XRD Mineralogy Set; 50 different minerals

Hello Elena. It would be advisable for you to previously request the purity of the minerals because they are usually accompanied by impurities. This makes it difficult to use them as standards for making mixtures. Best regards Susana Conconi De: rietveld_l-requ...@ill.fr En nombre de El

Re: Virtual crystallographic Calculators V.2

Dear Rietveld users, A small Excel sheet + some explanations in french (sorry !) I hope that I am giving the good answer https://perso.univ-lemans.fr/~fgouten/Irradiation_Area Best wishes, Francois Le 15/10/2024 à 13:04, Nelson Duarte a écrit : Dear Colleagues, I`m trying to access a Virtua

Re: crystal structure of pyrasulfotole?

Well, in 2015 there were 60 million unique chemical structures in PUBCHEMand not yet one million of crystal structures in CCSD. Most of these 60 millionscould be crystallized.Crystallographers have some late job !BestArmelenvoyé : 23 août 2024 à 08:31de : Matthew Rowles à : RIETVELD_L Distributio

Re: OMIT-map

The OMIT map is calculated like a normal map, but with a certain region of the structure being omitted when calculating Fcalc. A usual electron density map in macromolecular crystallography is calculated from both experimental (Fobs) and calculated (Fcalc) structure factors. Fcalc (structure facto

Re: OMIT-map

It should be slightly different (https://doi.org/10.1107/S0021889887012755), see slide 9 here: https://brockhouse.lightsource.ca/media/uploads/xrd-school-2024/introduction_to_gsas-ii.pdf The calculation appears to be here: https://github.com/AdvancedPhotonSource/GSAS-II/blob/0b735da79488087ee5bc

RE: OMIT-map

This seems to be another name for a difference Fourier map, calculated from F_obs - F_calc; the term omit map being used in the macromolecular community. It shows scattering density missing in the model, i.e. from omitted atoms. *Von:* davide.lev...@gmail.com *Gesendet:* Sonntag, 18. August

RE: Alternative suppplier for QPA standards

Dear All, Thank you very much for your answers. It helped me a lot! Best Regards, Jan From: rietveld_l-requ...@ill.fr On Behalf Of Matthew Rowles Sent: Friday, August 16, 2024 4:28 AM To: Jan Rohlíček Cc: rietveld_l@ill.fr Subject: Re: Alternative suppplier for QPA standards Hi Jan

Re: Alternative suppplier for QPA standards

Hi Jan Independent Minerals Standards have a corundum certified at 99.04% crystalline. It was done* via external standard calibration by reference to NIST 676a. https://imstandards.com.au/independent-mineral-standards-releases-ims135/ *I was involved in the XRD measurements that were used in th

Re: Legendre polynomial coefficient

Dear Rietveld Users, The correction of the data with the Legendre polynomials coefficients was too difficult. I have used HighScore to extract the background and to correct the data with the relation : I corrected = I obs / I background done with Excel The final result is not too bad !! A

Re: Pharma samples: prep and data collection

Matthew I should principally not speak on behalf of a private company but there is a workshop on this topic June 10-11 https://sps-xrpd.excelsusss.com/ Today I received a notification there is the possibility of remote attending Francois On 16/05/2024 07:55, Matthew Rowles wrote: Hi all A

Re: Rietveld ESD calc fortran code typo?

Thanks a lot for that Jonathon. The code is helping me understand the algorithm, in particular the implementation of the double sum. Currently in the process of reproducing it in python to get around my essentially complete lack of knowledge in fortran so I can properly understand it. On Thu, 16

Re: Rietveld ESD calc fortran code typo?

Dear Matthew That fortran snippet was corrected in Appendix 1 of Andreev's paper here: https://doi.org/10.1107/S002188989300891X It is a shame that implicit none was not part of fortran 77. The google search resul leading me to that was: https://www.researchgate.net/publication/359342753_Pro

Re: Removing X-ray emissions during X-ray diffraction scanning.

The best solution is to change wavelength. Somebody also used thin metal foils before the detector, but this compromises intensity. Best Miguel El lun, 1 abr. 2024 8:51, Shay Tirosh escribió: > Dear Rietvelders > > Is there an option to remove or at list to reduce x-ray emission during > x-ra

Re: Legendre polynomial coefficient

Hi Francois Reflection mode at a synchrotron? Does that mean you have the beam coming in at a fixed angle with respect to the specimen, and then collecting all the angles? Because of the change in specimen volume with angle, you need to modify the calculated intensities, as most (all?) Rietveld p

Re: Misconduct

38/s41598-024-57685-9 > > > *envoyé :* 15 janvier 2024 à 20:05 > *de :* Le Bail Armel > *à :* Le Bail Armel > *objet :* Re: Misconduct > > Frightening. > > Searching for “Rietveld refinement” in Google Scholar for 2024 gives > already >1300 entries. Among t

Re: Misconduct

Retracted :https://link.springer.com/article/10.1038/s41598-024-57685-9envoyé : 15 janvier 2024 à 20:05de : Le Bail Armel à : Le Bail Armel objet : Re: MisconductFrightening.Searching for “Rietveld refinement” in Google Scholar for 2024 gives already >1300 entries. Among the first 30 in the l

Re: NIST-676a

from more one machine. > >>> > >>> Jim > >>> > >>> > >>> James P. Cline > >>> Materials Measurement Science Division > >>> National Institute of Standards and Technology > >>> 100 Bureau Dr. stop 8370 [ B113

Re: Misconduct

Dear Jon, thanks a lot for the AI autonomous labs links, very interesting (but not much surprising?). Definitely, a lot of (educational) work must be done on methods, even for well introduced and widely used ones. For QPA full profile fitting by any Rietveld software, there are many outcom

Re: Misconduct

Dear Alan, exactly, knowledge gaps and laziness do often cause blind trust in any black box or statistical methods. And, as AI is trained by open internet resources, the older bad science rubbish will be probably perpetuated by AI. Bad perspectives for science. Terminology: We all know that

Re: Misconduct

On 17/01/2024 09:40, Reinhard Kleeberg wrote: > "Automated mineralogy" Dear Colleagues, It sounds like there crisis for this community? I didn't see anyone mention the AI story that was also in the news: https://www.chemistryworld.com/news/new-analysis-raises-doubts-over-autonomous-labs-mater

Re: Misconduct

Dear Rienhard Yes everything is AI now, and people often prefer that to thinking for themselves. I have nothing against automation as a human aid, but there is a temptation with "black box" software to just click the "Refine Everything" button and copy-paste the results. There is a problem when AI

Re: Misconduct

Dear Alan, I agree completely, especially with the evaluation of the "quality" of the paper triggering the discussion. Regarding misleading and capturing terminology in analytical methods, I have an IMHO more serious, horrible example: "Automated mineralogy" https://en.wikipedia.org/wiki/Au

Re: [EXTERNAL] Re: Misconduct/terminology

s with temperature. > > And no, we don’t just try to get lower R-values by randomly adding > parameters! 😉 > > Cora > > > > *From:* Alan W Hewat > *Sent:* Tuesday, January 16, 2024 11:54 AM > *To:* Lind-Kovacs, Cora > *Cc:* rietveld_l@ill.fr > *Subject:* Re: [EXT

RE: [EXTERNAL] Re: Misconduct/terminology

Subject: Re: [EXTERNAL] Re: Misconduct "In many cases, we will indeed refine those structural parameters to get the best possible match". The best possible match is not the objective of QPA, but rather the best possible estimation of the phase fractions. You can refine parameters

Re: [EXTERNAL] Re: Misconduct

odies, do I still qualify for a Rietveld refinement? > > Just some fun thoughts here! 😉 > > > > Cora > > > > *From:* rietveld_l-requ...@ill.fr *On Behalf > Of *Stefan Seidlmayer > *Sent:* Tuesday, January 16, 2024 9:51 AM > *To:* rietveld_l@ill.fr > *Subjec

Re: Misconduct/terminology

Dear Alan, No problems with “Rietveld refinement” at all, despite the fact that I met Hugo Rietveld when I was a young postdoc at 1999 IUCr and he seemed rather refined to me, too. And it’s not my students I’m concerned about - they take me surprisingly seriously, on issues of refinement and (c

Re: Misconduct

😂 That’s the best message of the year! I should remember it. Luca > On 16 Jan 2024, at 15:22, Alan W Hewat wrote: > > Ha ! When Terry Sabine proposed to call it Rietveld Refinement, I told him > that Rietveld was already "refined". > > > Dr Alan Hewat, Neu

RE: [EXTERNAL] Re: Misconduct

fun thoughts here! 😉 Cora From: rietveld_l-requ...@ill.fr On Behalf Of Stefan Seidlmayer Sent: Tuesday, January 16, 2024 9:51 AM To: rietveld_l@ill.fr Subject: [EXTERNAL] Re: Misconduct Dear all, I was following the discussion also with great interest, as terminology is important to

Re: Misconduct/terminology

Dear Smudut. Potatoes in gives Potatoes out from black box software with buttons. Dear Ivana. Do you also have a problem with the shorthand expression "Rietveld Refinement"? If so, you might try my joke that Rietveld is already refined :-) I think you can use such apparent mis-statements to teach

RE: Misconduct/terminology

5 5793 From: rietveld_l-requ...@ill.fr On Behalf Of Norberto Masciocchi Sent: Tuesday, January 16, 2024 11:15 AM To: rietveld_l@ill.fr Subject: Re: Misconduct/terminology Il 16/01/2024 17:06, EVANS, IVANA R. ha scritto: Dear All, Data shold be NEVER refined, no matter whether "data£ is

Re: Misconduct/terminology

Il 16/01/2024 17:06, EVANS, IVANA R. ha scritto: Dear All, Data shold be NEVER refined, no matter whether "data£ is considered singular or plural. It's the model which is refined. Beyound this, "data" is plural, as it is the plural of "datum". https://dictionary.cambridge.org/dictionary/english

Re: Misconduct/terminology

Potato-potato...Software that I am using for QPA has one button named "Rietveld refinemet" so for me it is Rietveld refinement 😀👍Poslano iz Outlook za Android ++ Please do NOT attach files to the whole list Send commands to eg: HELP as t

Re: Misconduct/terminology

Dear Alan/All, I have a problem with that shorthand expression, particularly in teaching and training contexts, because students quickly equate this to “refining the data”. Countless research papers, even coming from reputable groups and published in reputable journals, contain statements that

Re: Misconduct

"QPA Profile Refinement" is shorthand for "QPA (using the) Profile (method of) Refinement :-) Yes, it is the phase composition that is refined, by fitting the profile, but I see no problem with the shorthand expression. Dr Alan Hewat, NeutronOptics Grenoble, FRANC

Re: Misconduct

Il 2024-01-16 16:21 Alan W Hewat ha scritto: And for those who worry about pedantry, "Rietveld Refinement" is just shorthand for the "Rietveld (method of) Refinement. It involves the refinement of the crystal structure, not Rietveld :-) Indeed! :-) Nonetheless, whatever the analysis, the profi

Re: Misconduct

Yes Stefan, it is a question of what you are refining and constraining. Before Rietveld it was of course known that the positions of the peaks were determined by the unit cell. There were techniques like Search-Match that attempted to identify materials by the positions of the peaks. The history of

Re: Misconduct

Dear all, I was following the discussion also with great interest, as terminology is important to distinguish properly between different items. To my understanding the Rietveld approach was new because it constrained the fitting of a peak list generated "from a structure" with the refinement of t

Re: Misconduct

Ha ! When Terry Sabine proposed to call it Rietveld Refinement, I told him that Rietveld was already "refined". Dr Alan Hewat, NeutronOptics Grenoble, FRANCE (from phone) alan.he...@neutronoptics.com +33.476984168 VAT:FR79499450856 http://NeutronOptics.com/hewat __

[SUSPECTED SPAM] Re: Misconduct

Dear all, I'm following this interesting discussion. It seems to me that sometimes there is an improper use of terminology, in particular when we talk about "profile refinement"; in reality, we all know that it is about "profile fitting". Or did I miss something? sorry for the pedantry. Albe

Re: Misconduct

hods, but it is necessary for convincing ourselves and others that the identification of the compound is reasonable. Is that Rietveld refinement? I don’t know so I call upon the list to say. Kurt Get Outlook for iOS <https://aka.ms/o0ukef> ------ *From:* rietveld_l

Re: Misconduct

; crystallographic methods, but it is necessary for convincing ourselves > and > >> others that the identification of the compound is reasonable. Is that > >> Rietveld refinement? I don’t know so I call upon the list to say. > >> > >> Kurt > >> > &g

Re: Misconduct

’t know so I call upon the list to say. Kurt Get Outlook for iOS <https://aka.ms/o0ukef> -- *From:* rietveld_l-requ...@ill.fr on behalf of Matthew Rowles *Sent:* Sunday, January 14, 2024 11:04:25 PM *To:* Alan W Hewat *Cc:* Le Bail Armel ; Rietveld_L < Rietveld_L@ill.f

Re: Misconduct

t:* Sunday, January 14, 2024 11:04:25 PM > *To:* Alan W Hewat > *Cc:* Le Bail Armel ; Rietveld_L < > Rietveld_L@ill.fr> > *Subject:* Re: Misconduct > > I see the core contribution of the Rietveld method as the point-wise > calculation of a powder pattern. This then enabl

Re: Misconduct

veld_L Subject: Re: Misconduct I see the core contribution of the Rietveld method as the point-wise calculation of a powder pattern. This then enables the refinement of the parameters. Yes, attributing QPA to Rietveld is incorrect; that is mainly due to Hill/Howard and Bish/Howard - I try to mak

Re: Misconduct

I see the core contribution of the Rietveld method as the point-wise calculation of a powder pattern. This then enables the refinement of the parameters. Yes, attributing QPA to Rietveld is incorrect; that is mainly due to Hill/Howard and Bish/Howard - I try to make it a point to differentiate thi

Re: Misconduct

Good new from PubPeer:Virgil OptasanuHi. I am one of the co-authors. Thanks for these warnings. It does indeed appear that there are problems with this image with an intention to manipulate data. Whatever the reason for this manipulation, it is completely unacceptable. I will investigate to find

Re: Misconduct

I sympathise with Luca. There is no generally accepted name for this kind of profile refinement, as there is for Pawley or Le Bail refinement, terms that are well understood. I would simply call it *Profile Refinement*, as Rietveld did, specifying *Quantitative Phase Analysis* where that is appropr

Re: Misconduct

You are both true in a certain sense. It is true that this is not the core of the Rietveld refinement per se, but we don’t have an “official” term to call a refinement of a powder pattern using crystallographic parameters. Hence I tried to call it Rietveld-like or extended Rietveld. The alternat

Re: Misconduct

The core of Rietveld refinement is REFINING the crystallographic parameters to fit the pattern. That was the great innovation. Is that done here ? To calculate various patterns to refine phase composition you necessarily need models of the crystal structures. But all refinements of powder patterns

Re: Misconduct

Hard disagree here. You're using crystallographic parameters to calculate the (intensities and positions of the) pattern. To me, that's the core of Rietveld refinement. You need to apply a peak shape model. Why not apply a model from which you can extract crystallite parameters? QPA can then be

Re: Misconduct

Apart from the record number of atoms, phases, parameters, citations etc used to describe just 3 broad peaks, I object to this kind of refinement being called "Rietveld refinement". Luca called it "Rietveld-like" in MAUD, which was used here, but even that is wrong. The term "Rietveld refinement" s

Re: Misconduct

Co + Fe on Cu = nice 😬 Best Petr Dne 12.01.2024 v 12:57 Le Bail Armel napsal(a): Hi, A good candidate for the "worst Rietveld refinement of the year" award : https://pubpeer.com/publications/12069A6AD9D5D34F26031F34705D06 Even the difference pattern is totally fabricated. Best Armel ++

RE: Misconduct

That is impressive, but I'm sorry to say that I have seen worse. EM images though, not diffraction patterns. From: rietveld_l-requ...@ill.fr On Behalf Of Le Bail Armel Sent: fredag 12. januar 2024 12:57 To: Rietveld_L Subject: Misconduct Hi, A good candidate for the "worst Rietveld refinem

Re: NIST-676a

riginal Message- From: rietveld_l-requ...@ill.fr On Behalf Of Reinhard Kleeberg Sent: Monday, November 13, 2023 1:51 AM To: rietveld_l@ill.fr Subject: Re: NIST-676a We are using Baikowski CR1 https://www.baikowski.com/en/serie/cr/ Not certified but maybe identical with SRM676a. Scale factors and

Re: NIST-676a

lf Of Reinhard Kleeberg Sent: Monday, November 13, 2023 1:51 AM To: rietveld_l@ill.fr Subject: Re: NIST-676a We are using Baikowski CR1 https://www.baikowski.com/en/serie/cr/ Not certified but maybe identical with SRM676a. Scale factors and cell parameters found to be within the errors. Prof

Re: NIST-676a

To: rietveld_l@ill.fr Subject: Re: NIST-676a We are using Baikowski CR1 https://www.baikowski.com/en/serie/cr/ Not certified but maybe identical with SRM676a. Scale factors and cell parameters found to be within the errors. Profile shape shows similar features (also not an ideal material)

Re: Excluding phases from weight percent calculation

Hi Claire It sounds like you're using the Hill/Howard algorithm for quantification. You just need to not put the details of the SiO2 phase you're using into the summation. This is equivalent to removing the ~90% attributed to the capillary, and renormalising to 100% Matthew On Tue, 14 Nov 20

RE: NIST-676a

From: rietveld_l-requ...@ill.fr On Behalf Of Reinhard Kleeberg Sent: Monday, November 13, 2023 1:51 AM To: rietveld_l@ill.fr Subject: Re: NIST-676a We are using Baikowski CR1 https://www.baikowski.com/en/serie/cr/ Not certified but maybe identical with SRM676a. Scale factors and cell parameters found

Re: Excluding phases from weight percent calculation

Il 13/11/2023 18:35, Claire Emily Boronski ha scritto: Dear Claire, Make the sum of the remaining crystalline weight percentages to be 100%. This is a rough, but simple, calculation. Alternatively, measure an empty capillary and correct the raw data of your mixture for such scattering (taking

Re: NIST-676a

I would use any good single-crystal structure to model the pattern. Refine cell params as necessary. I would use the NIST certificate as a starting point, but not an end point. On Mon, 13 Nov 2023 at 13:07, SMUDUT wrote: > Thank you Matthew, > Really appreciate! > What about cell parameters and

Re: NIST-676a

We are using Baikowski CR1 https://www.baikowski.com/en/serie/cr/ Not certified but maybe identical with SRM676a. Scale factors and cell parameters found to be within the errors. Profile shape shows similar features (also not an ideal material). Best regards Reinhard Zitat von Matthew Rowle

Re: NIST-676a

Thank you Matthew, Really appreciate!What about cell parameters and peaks positions? Should I use it from the Nist-676a certificate?MatejPoslano iz Outlook za Android ++ Please do NOT attach files to the whole list Send commands to eg: H

Re: NIST-676a

Hi Matej You can try IMS135 - high purity alumina. https://imstandards.com.au/products/ It was certified against some SRM676a we already had in the lab. Matthew On Sun, 12 Nov 2023 at 22:42, Matej Dolenec wrote: > Dear all, > > I am trying to buy NIST-676a but unfortunately unsuccessful

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