1598-024-57685-9
>
>
> *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 the fi
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
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
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
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:
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
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"
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:
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
id bodies, 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
> *Sub
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
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,
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
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
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
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".
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
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
"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,
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
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
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
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
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.
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-requ...@ill.fr on behalf
of
s, 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 iO
ll 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.fr>
*Subject:
uary 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 enables the refin
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 t
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
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
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
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
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
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
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"
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
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
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