Re: Misconduct

[Alan W Hewat]

Apart from the apparent manipulation of the x-ray refinement, many aspects
of the original article should have aroused suspicion. Any long paper with
66 citations should be returned for revision.

The paper claims to optimise the heating of magnetic nanoparticles
dispersed in a biological medium subjected to a fluctuating magnetic field,
by doping magnetite with Tb. Such magnetic colloids are used to apply
moderate local heat at cancer sites in a treatment called "magnetic
hyperthermia".
Heat therapy has a long history going back to the treatment of syphilis,
but how effective it is, is not clear. And it seems unlikely that doping a
magnetite colloid is going to greatly increase its efficiency to generate
heat in a magnetic field, but perhaps it depends on how dispersed the
particles are, as the authors claim. They should perhaps have concentrated
on demonstrating the claimed improved performance. Jumping to HREM and
Rietveld Refinement of the structure of the doped magnetite nanoparticles
is bizarre. Just because you have all these techniques available doesn't
mean that they can contribute, even if the data is not manipulated.


Dr Alan Hewat, NeutronOptics
Grenoble, FRANCE (from phone)
alan.he...@neutronoptics.com
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat
___


On Wed, 27 Mar 2024, 07:26 Le Bail Armel,  wrote:

> Retracted :
> https://link.springer.com/article/10.1038/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 the first 30 in the list, 3 show image
> manipulations (10%).
>
> Here is the third:
> https://pubpeer.com/publications/D73F5F6BA8C67E6F891F25D9A25790#1
>
> Best
>
> ALB
>
> *envoyé :* 12 janvier 2024 à 12:57
> *de :* Le Bail Armel 
> *à :* Rietveld_L 
> *objet :* Misconduct
>
> 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
>
>
>
>
> ++ Please do
> NOT attach files to the whole list Send commands to eg: HELP as the subject
> with no body text The Rietveld_L list archive is on
> http://www.mail-archive.com/rietveld_l@ill.fr/
> ++  lists...@ill.fr>
>
>
> ++
> Please do NOT attach files to the whole list  >
> Send commands to  eg: HELP as the subject with no body
> text
> The Rietveld_L list archive is on
> http://www.mail-archive.com/rietveld_l@ill.fr/
> ++
>
>
++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++

Re: Misconduct

[Le Bail Armel]

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 list, 3 show image manipulations (10%).Here is the third:https://pubpeer.com/publications/D73F5F6BA8C67E6F891F25D9A25790#1BestALBenvoyé : 12 janvier 2024 à 12:57de : Le Bail Armel à : Rietveld_L objet : MisconductHi,A good candidate for the "worst Rietveld refinement of the year" award :https://pubpeer.com/publications/12069A6AD9D5D34F26031F34705D06Even the difference pattern is totally fabricated.BestArmel ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++   
++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++

Re: Misconduct

[Reinhard Kleeberg]

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 outcomes from the IUCr Round  
robins and, more recently, for of the CMS Reynolds Cup,  
https://link.springer.com/article/10.1346/CCMN.2017.064054

Raven & Self stated:
"The Rietveld method is the most popular technique of choice among  
participants, which is also reflected in the number of successful  
participants who gained the top three places and indeed the ultimate  
winners. The competition has also shown that participants using the  
same software can produce some extraordinarily bad results when used
incorrectly or inappropriately. This is certainly the case for  
participants who used the Rietveld method with an

overly large proportion of the worst performers using this technique."
Regarding the "automated mineralogy" community, I don't think their  
crisis is related purely to blind trusting in AI based methods. There  
must be also a general lack in education about the basics of analytics  
and chemometry.

Greetings

Reinhard


Zitat von Jonathan WRIGHT :


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-materials-discoveries/4018791.article

https://chemrxiv.org/engage/chemrxiv/article-details/65957d349138d231611ad8f7

Perhaps there is still a lot of interesting work to be done on methods?

With best regards,

Jon



--
TU Bergakademie Freiberg
Dr. R. Kleeberg
Mineralogisches Labor
Brennhausgasse 14
D-09596 Freiberg

Tel. ++49 (0) 3731-39-3244
Fax. ++49 (0) 3731-39-3129

++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++

Re: Misconduct

[Reinhard Kleeberg]

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 automation in phase analysis  
(qualitative and quantitative) has a tradition over decades, also in  
applied mineralogy, and especially with XRPD methods. From this point  
of view, the use of the term "Automated mineralogy" for any SEM/EDX  
based methods sounds quite ignorant and arrogant to me.

Greetings

Reinhard

Zitat von Alan W Hewat :


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
is also responsible for reviewing and publishing this "science" :-)
Alan.

On Wed, 17 Jan 2024 at 09:37, Reinhard Kleeberg <
kleeb...@mineral.tu-freiberg.de> wrote:


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/Automated_mineralogy
what is very popular in a big community of geologists and aggressively
advertised, despite of nether any chemometric evaluation by
interlabory tests was published, phase abundances are given to second
to forth decimal digit of mass% and analytical errors resp. esd's are
typically not published. But even here we probably have already lost
the battle for precise terminology and quality of analytics, as people
can present such data and terminology in several journals of applied
geology and mineral processing without any problem.

Reinhard

Zitat von Alan W Hewat :

> 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 phase analysis is older than Rietveld. The Petten group were not
> interested in QPA, but instead in refining the crystal and magnetic
> structures of specific materials.
>
> If Rietveld had never existed, it is reasonable to assume that QPA would
> still have evolved much as it has today, refining the phase content from
> the whole profile, without trying to refine structures of mixed phases.
>
> 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 :-)
>
> Finally Kurt, perhaps as individuals we can't change the world, but if we
> are concerned that people are debasing our scientific techniques, we can
> expose them as Armel did. Or at least we can refuse to co-author such
> papers, and reject them as journal editors. As authors and referees we
can
> correct sloppy use of terminology. This paper is wrong on so many levels,
> apart from the apparent "misconduct" and the incorrect label of Rietveld
> Refinement.
> 
> Dr Alan Hewat, NeutronOptics
> Grenoble, FRANCE (from phone)
> alan.he...@neutronoptics.com
> +33.476984168 VAT:FR79499450856
> http://NeutronOptics.com/hewat
> ___
>
>
> On Tue, 16 Jan 2024, 15:50 Stefan Seidlmayer, 
wrote:
>
>> 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 the profile of the peaks themselves.
>>
>> Thus I would have the impression that everytime when we use a
>> constrainement of peak list which is generated from a structure and do
not
>> refine a list of "individual peaks" it is a Rietveld-type refinement.
>>
>> A Profile Refinement is/was in my current understanding, when the
>> peak/reflection position is not constrained by the structure parameters,
>> but can be refined in an arbitrary way, individual for each
peak/reflection.
>> From the positions refined in this way, one could then determine cell
>> parameter etc. But this would require a secondary step. First refine all
>> found peaks/reflection with a common profile. Then determine the lattice
>> parameters from the refined peak positions etc.
>> This is also troublesome as without prior structure "knowledge" it may
and
>> surely is that certain reflection which in fact are overlapping multiple
>> reflections are improperly identified as "one" reflection.
>> This is very the neatness of the 

Re: Misconduct

[Jonathan WRIGHT]

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-materials-discoveries/4018791.article

https://chemrxiv.org/engage/chemrxiv/article-details/65957d349138d231611ad8f7

Perhaps there is still a lot of interesting work to be done on methods?

With best regards,

Jon
++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++

Re: Misconduct

[Alan W Hewat]

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
is also responsible for reviewing and publishing this "science" :-)
Alan.

On Wed, 17 Jan 2024 at 09:37, Reinhard Kleeberg <
kleeb...@mineral.tu-freiberg.de> wrote:

> 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/Automated_mineralogy
> what is very popular in a big community of geologists and aggressively
> advertised, despite of nether any chemometric evaluation by
> interlabory tests was published, phase abundances are given to second
> to forth decimal digit of mass% and analytical errors resp. esd's are
> typically not published. But even here we probably have already lost
> the battle for precise terminology and quality of analytics, as people
> can present such data and terminology in several journals of applied
> geology and mineral processing without any problem.
>
> Reinhard
>
> Zitat von Alan W Hewat :
>
> > 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 phase analysis is older than Rietveld. The Petten group were not
> > interested in QPA, but instead in refining the crystal and magnetic
> > structures of specific materials.
> >
> > If Rietveld had never existed, it is reasonable to assume that QPA would
> > still have evolved much as it has today, refining the phase content from
> > the whole profile, without trying to refine structures of mixed phases.
> >
> > 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 :-)
> >
> > Finally Kurt, perhaps as individuals we can't change the world, but if we
> > are concerned that people are debasing our scientific techniques, we can
> > expose them as Armel did. Or at least we can refuse to co-author such
> > papers, and reject them as journal editors. As authors and referees we
> can
> > correct sloppy use of terminology. This paper is wrong on so many levels,
> > apart from the apparent "misconduct" and the incorrect label of Rietveld
> > Refinement.
> > 
> > Dr Alan Hewat, NeutronOptics
> > Grenoble, FRANCE (from phone)
> > alan.he...@neutronoptics.com
> > +33.476984168 VAT:FR79499450856
> > http://NeutronOptics.com/hewat
> > ___
> >
> >
> > On Tue, 16 Jan 2024, 15:50 Stefan Seidlmayer, 
> wrote:
> >
> >> 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 the profile of the peaks themselves.
> >>
> >> Thus I would have the impression that everytime when we use a
> >> constrainement of peak list which is generated from a structure and do
> not
> >> refine a list of "individual peaks" it is a Rietveld-type refinement.
> >>
> >> A Profile Refinement is/was in my current understanding, when the
> >> peak/reflection position is not constrained by the structure parameters,
> >> but can be refined in an arbitrary way, individual for each
> peak/reflection.
> >> From the positions refined in this way, one could then determine cell
> >> parameter etc. But this would require a secondary step. First refine all
> >> found peaks/reflection with a common profile. Then determine the lattice
> >> parameters from the refined peak positions etc.
> >> This is also troublesome as without prior structure "knowledge" it may
> and
> >> surely is that certain reflection which in fact are overlapping multiple
> >> reflections are improperly identified as "one" reflection.
> >> This is very the neatness of the Rietveld approach comes into play, as
> it
> >> generates even overlapping reflections which then generate the total
> >> profile by constraining them with the profile parameters.
> >>
> >> So the main point in differentiation is then in my eyes:
> >> Rietveld-Refinement: The use of a structure generated peak list which is
> >> constrained with profile parameters.
> >>
> >> Profile-Refinement: Profile refinement can work on individual peaks with
> >> NO structure information at 

Re: Misconduct

[Reinhard Kleeberg]

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/Automated_mineralogy
what is very popular in a big community of geologists and aggressively  
advertised, despite of nether any chemometric evaluation by  
interlabory tests was published, phase abundances are given to second  
to forth decimal digit of mass% and analytical errors resp. esd's are  
typically not published. But even here we probably have already lost  
the battle for precise terminology and quality of analytics, as people  
can present such data and terminology in several journals of applied  
geology and mineral processing without any problem.


Reinhard

Zitat von Alan W Hewat :


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 phase analysis is older than Rietveld. The Petten group were not
interested in QPA, but instead in refining the crystal and magnetic
structures of specific materials.

If Rietveld had never existed, it is reasonable to assume that QPA would
still have evolved much as it has today, refining the phase content from
the whole profile, without trying to refine structures of mixed phases.

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 :-)

Finally Kurt, perhaps as individuals we can't change the world, but if we
are concerned that people are debasing our scientific techniques, we can
expose them as Armel did. Or at least we can refuse to co-author such
papers, and reject them as journal editors. As authors and referees we can
correct sloppy use of terminology. This paper is wrong on so many levels,
apart from the apparent "misconduct" and the incorrect label of Rietveld
Refinement.

Dr Alan Hewat, NeutronOptics
Grenoble, FRANCE (from phone)
alan.he...@neutronoptics.com
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat
___


On Tue, 16 Jan 2024, 15:50 Stefan Seidlmayer,  wrote:


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 the profile of the peaks themselves.

Thus I would have the impression that everytime when we use a
constrainement of peak list which is generated from a structure and do not
refine a list of "individual peaks" it is a Rietveld-type refinement.

A Profile Refinement is/was in my current understanding, when the
peak/reflection position is not constrained by the structure parameters,
but can be refined in an arbitrary way, individual for each peak/reflection.
From the positions refined in this way, one could then determine cell
parameter etc. But this would require a secondary step. First refine all
found peaks/reflection with a common profile. Then determine the lattice
parameters from the refined peak positions etc.
This is also troublesome as without prior structure "knowledge" it may and
surely is that certain reflection which in fact are overlapping multiple
reflections are improperly identified as "one" reflection.
This is very the neatness of the Rietveld approach comes into play, as it
generates even overlapping reflections which then generate the total
profile by constraining them with the profile parameters.

So the main point in differentiation is then in my eyes:
Rietveld-Refinement: The use of a structure generated peak list which is
constrained with profile parameters.

Profile-Refinement: Profile refinement can work on individual peaks with
NO structure information at all.

Pawley-Refinement then is logically a little bit of a Hybrid, as the
reflection list is pre-generated from the structure. But the intensities
are just matched to best fit the profile. While in a true Rietveld even the
reflection intensities is always generated from the underlying structure
model applied in the Rietveld refinement.

What do you think of this point of view? Am I overlooking something?

Best regards

Stefan Seidlmayer



Am Di., 16. Jan. 2024 um 15:23 Uhr schrieb Alan W Hewat <
alan.he...@neutronoptics.com>:


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 

Re: [EXTERNAL] Re: Misconduct/terminology

[Alan W Hewat]

OK, thanks Cora. Yes, an internal standard using a simple well
characterised material is a good idea. I perhaps over reacted when you
listed all the parameters you refined for a multi-phase sample, including
ADPs.

Dr Alan Hewat, NeutronOptics
Grenoble, FRANCE (from phone)
alan.he...@neutronoptics.com
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat
___


On Tue, 16 Jan 2024, 18:05 Lind-Kovacs, Cora,  wrote:

> I should have been more specific – this was not with respect to QPA
> specifically – it was a more general statement about the terminology of
> when we should or shouldn’t use the expression “Rietveld refinement”.
> Although we actually often do Rietveld refinements on 2 phase mixtures,
> where one phase is an internal standard, which we use to determine sample
> height offset changes 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: [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
> describing particle size, strain, lattice constants, etc for each phase,
> but please believe the structural coordinates obtained from well
> characterised (usually mono-phase) samples.
>
>
>
> Whether it is structure refinement or phase refinement, please resist the
> temptation to add parameters simply to obtain a lower R-factor.
>
>
>
> 
> Dr Alan Hewat, NeutronOptics
> Grenoble, FRANCE (from phone)
> alan.he...@neutronoptics.com
> +33.476984168 VAT:FR79499450856
> http://NeutronOptics.com/hewat <http://neutronoptics.com/hewat>
> ___
>
>
>
>
> On Tue, 16 Jan 2024, 17:34 Lind-Kovacs, Cora, 
> wrote:
>
> I like Stefan’s view outlined below. In many cases, we will indeed refine
> those structural parameters to get the best possible match. But when I use
> a structural model so that I calculate F(hkl) values, and combine that with
> the ability to vary all kinds of parameters - some structure-related, some
> instrument/setup related, some microstructure related – I would (and have!)
> call that a Rietveld refinement.
>
> Because if I did not, there would be a lot of fun questions to
> contemplate: What if I start doing a Rietveld refinement according to the
> more restrictive definition that has been used in this discussion - and
> then turn off those structural parameters for one reason or another, maybe
> to look into hkl-dependent broadening or such (still constrained by the
> structure in contrast to simple “profile fitting” where any peak can have
> its completely independent parameters!)? Did I just quit doing a Rietveld
> refinement? What if I have a problematic atom, maybe on a split site close
> to an inversion center, and I turn that one off? Do I stop doing a Rietveld
> refinement when I change that variable to “no”? Does any Rietveld
> refinement start out as a “non-Rietveld refinement” when we adjust
> background, lattice parameters, approximate peak shapes and phase
> fractions, to get to a point where we can actually vary the structural
> variables without disastrous consequences? And the moment we touch the
> structural variables, in the same software, suddenly it becomes a Rietveld
> refinement? Do I need to only turn on ADPs, or is the “threshold” that I
> must allow atom positions to refine before I can call it Rietveld? If so,
> do I need to turn on all atom positions or only some of them? What if I
> define rigid 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
> *Subject:* [EXTERNAL] 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 the profile of the peaks themselves.
>
>
>
> Thus I would have the impression that everytime when we use a
> constrainement of peak list whi

RE: [EXTERNAL] Re: Misconduct/terminology

[Lind-Kovacs, Cora]

I should have been more specific – this was not with respect to QPA 
specifically – it was a more general statement about the terminology of when we 
should or shouldn’t use the expression “Rietveld refinement”.
Although we actually often do Rietveld refinements on 2 phase mixtures, where 
one phase is an internal standard, which we use to determine sample height 
offset changes 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: [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 
describing particle size, strain, lattice constants, etc for each phase, but 
please believe the structural coordinates obtained from well characterised 
(usually mono-phase) samples.

Whether it is structure refinement or phase refinement, please resist the 
temptation to add parameters simply to obtain a lower R-factor.


Dr Alan Hewat, NeutronOptics
Grenoble, FRANCE (from phone)
alan.he...@neutronoptics.com<mailto:alan.he...@neutronoptics.com>
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat<http://neutronoptics.com/hewat>
___


On Tue, 16 Jan 2024, 17:34 Lind-Kovacs, Cora, 
mailto:cora.l...@utoledo.edu>> wrote:
I like Stefan’s view outlined below. In many cases, we will indeed refine those 
structural parameters to get the best possible match. But when I use a 
structural model so that I calculate F(hkl) values, and combine that with the 
ability to vary all kinds of parameters - some structure-related, some 
instrument/setup related, some microstructure related – I would (and have!) 
call that a Rietveld refinement.
Because if I did not, there would be a lot of fun questions to contemplate: 
What if I start doing a Rietveld refinement according to the more restrictive 
definition that has been used in this discussion - and then turn off those 
structural parameters for one reason or another, maybe to look into 
hkl-dependent broadening or such (still constrained by the structure in 
contrast to simple “profile fitting” where any peak can have its completely 
independent parameters!)? Did I just quit doing a Rietveld refinement? What if 
I have a problematic atom, maybe on a split site close to an inversion center, 
and I turn that one off? Do I stop doing a Rietveld refinement when I change 
that variable to “no”? Does any Rietveld refinement start out as a 
“non-Rietveld refinement” when we adjust background, lattice parameters, 
approximate peak shapes and phase fractions, to get to a point where we can 
actually vary the structural variables without disastrous consequences? And the 
moment we touch the structural variables, in the same software, suddenly it 
becomes a Rietveld refinement? Do I need to only turn on ADPs, or is the 
“threshold” that I must allow atom positions to refine before I can call it 
Rietveld? If so, do I need to turn on all atom positions or only some of them? 
What if I define rigid bodies, do I still qualify for a Rietveld refinement?
Just some fun thoughts here! 

Cora

From: rietveld_l-requ...@ill.fr<mailto:rietveld_l-requ...@ill.fr> 
mailto:rietveld_l-requ...@ill.fr>> On Behalf Of 
Stefan Seidlmayer
Sent: Tuesday, January 16, 2024 9:51 AM
To: rietveld_l@ill.fr<mailto:rietveld_l@ill.fr>
Subject: [EXTERNAL] 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 the 
profile of the peaks themselves.

Thus I would have the impression that everytime when we use a constrainement of 
peak list which is generated from a structure and do not refine a list of 
"individual peaks" it is a Rietveld-type refinement.

A Profile Refinement is/was in my current understanding, when the 
peak/reflection position is not constrained by the structure parameters, but 
can be refined in an arbitrary way, individual for each peak/reflection.
From the positions refined in this way, one could then determine cell parameter 
etc. But this would require a secondary step. First refine all found 
peaks/reflection with a common profile. Then determine the lattice parameters 
from the refined peak positions etc.
This is also troublesome as without prior structure "knowledge" it may and 
surely is that certain reflection which in fact are overlapping multiple 
reflections are improperly identified as "one" reflection.
Thi

Re: [EXTERNAL] Re: Misconduct

[Alan W Hewat]

"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
describing particle size, strain, lattice constants, etc for each phase,
but please believe the structural coordinates obtained from well
characterised (usually mono-phase) samples.

Whether it is structure refinement or phase refinement, please resist the
temptation to add parameters simply to obtain a lower R-factor.


Dr Alan Hewat, NeutronOptics
Grenoble, FRANCE (from phone)
alan.he...@neutronoptics.com
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat
___


On Tue, 16 Jan 2024, 17:34 Lind-Kovacs, Cora,  wrote:

> I like Stefan’s view outlined below. In many cases, we will indeed refine
> those structural parameters to get the best possible match. But when I use
> a structural model so that I calculate F(hkl) values, and combine that with
> the ability to vary all kinds of parameters - some structure-related, some
> instrument/setup related, some microstructure related – I would (and have!)
> call that a Rietveld refinement.
>
> Because if I did not, there would be a lot of fun questions to
> contemplate: What if I start doing a Rietveld refinement according to the
> more restrictive definition that has been used in this discussion - and
> then turn off those structural parameters for one reason or another, maybe
> to look into hkl-dependent broadening or such (still constrained by the
> structure in contrast to simple “profile fitting” where any peak can have
> its completely independent parameters!)? Did I just quit doing a Rietveld
> refinement? What if I have a problematic atom, maybe on a split site close
> to an inversion center, and I turn that one off? Do I stop doing a Rietveld
> refinement when I change that variable to “no”? Does any Rietveld
> refinement start out as a “non-Rietveld refinement” when we adjust
> background, lattice parameters, approximate peak shapes and phase
> fractions, to get to a point where we can actually vary the structural
> variables without disastrous consequences? And the moment we touch the
> structural variables, in the same software, suddenly it becomes a Rietveld
> refinement? Do I need to only turn on ADPs, or is the “threshold” that I
> must allow atom positions to refine before I can call it Rietveld? If so,
> do I need to turn on all atom positions or only some of them? What if I
> define rigid 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
> *Subject:* [EXTERNAL] 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 the profile of the peaks themselves.
>
>
>
> Thus I would have the impression that everytime when we use a
> constrainement of peak list which is generated from a structure and do not
> refine a list of "individual peaks" it is a Rietveld-type refinement.
>
>
>
> A Profile Refinement is/was in my current understanding, when the
> peak/reflection position is not constrained by the structure parameters,
> but can be refined in an arbitrary way, individual for each peak/reflection.
>
> From the positions refined in this way, one could then determine cell
> parameter etc. But this would require a secondary step. First refine all
> found peaks/reflection with a common profile. Then determine the lattice
> parameters from the refined peak positions etc.
>
> This is also troublesome as without prior structure "knowledge" it may and
> surely is that certain reflection which in fact are overlapping multiple
> reflections are improperly identified as "one" reflection.
>
> This is very the neatness of the Rietveld approach comes into play, as it
> generates even overlapping reflections which then generate the total
> profile by constraining them with the profile parameters.
>
>
>
> So the main point in differentiation is then in my eyes:
>
> Rietveld-Refinement: The use of a structure generated peak list which is
> constrained with profile parameters.
>
>
>
> Profile-Refinement: Profile refinement can work on individual peaks with
> N

Re: Misconduct/terminology

[EVANS, IVANA R.]

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 (classical and modern) 
languages alike. 

Ivana


On 16 Jan 2024, at 16:23, Alan W Hewat  wrote:


[EXTERNAL EMAIL]
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 your students what is really 
refined - neither data nor datum.

Alan


Dr Alan Hewat, NeutronOptics
Grenoble, FRANCE (from phone)
alan.he...@neutronoptics.com
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat
___


On Tue, 16 Jan 2024, 17:17 Norberto Masciocchi, 
mailto:norberto.mascioc...@uninsubria.it>> 
wrote:
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/datum

Norberto
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 “X-ray data were/was refined…”.

Being old-fashioned, I can just about take “data” in singular. However, 
“refining one’s experimental data points” is a different matter.

Best,
Ivana

**
Ivana Radosavljevic Evans
Professor in Structural/Materials Chemistry
Department of Chemistry
Durham University
Durham DH1 3LE, U.K.
Office: CG 244
Phone: (0191) 334-2594
**

On 16 Jan 2024, at 15:47, Alan W Hewat 
 wrote:


[EXTERNAL EMAIL]
"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, FRANCE (from phone)
alan.he...@neutronoptics.com
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat
___


On Tue, 16 Jan 2024, 16:38 , 
mailto:alberto.martine...@spin.cnr.it>> wrote:
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 profile is never
refined, it is fitted. So I would avoid the misleading use of “profile
refinement”.

not a big deal, just terminology. Having said my opinion, I return to
silently follow this interesting discussion.
Alberto
++
Please do NOT attach files to the whole list 

Send commands to  eg: HELP as the 
subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++




++
Please do NOT attach files to the whole list 

Send commands to  eg: HELP as the 
subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++




--
Norberto Masciocchi
Professor of Chemistry
Department of Science and High Technology & To.Sca.Lab.
University of Insubria
Via Valleggio, 11
22100 Como - Italy
E-mail: 
norberto.mascioc...@uninsubria.it
Tel: +39-031-2386613
Skype: norberto.masciocchi
Website: toscalab.uninsubria.it
**
Hago cosas que me quitan un poco el mal gusto del vacío.
Y ésa es en el fondo la mejor definición del homo sapiens (J. Cortàzar)
**
Justice is nothing more than the advantage of the stronger (Thrasymachus)
**
Freedom is just another word for nothing is left to lose (K. Kristofferson)

Re: Misconduct

[Luca Lutterotti]



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, NeutronOptics
> Grenoble, FRANCE (from phone)
> alan.he...@neutronoptics.com
> +33.476984168 VAT:FR79499450856
> http://NeutronOptics.com/hewat 
> ___
>
> 
> On Tue, 16 Jan 2024, 15:11 ,  > wrote:
>> 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.
>> Alberto
>> ++
>> Please do NOT attach files to the whole list 
>> Send commands to mailto:lists...@ill.fr>> eg: HELP as the 
>> subject with no body text
>> The Rietveld_L list archive is on 
>> http://www.mail-archive.com/rietveld_l@ill.fr/
>> ++
>> 
> ++
> Please do NOT attach files to the whole list 
> Send commands to  eg: HELP as the subject with no body text
> The Rietveld_L list archive is on 
> http://www.mail-archive.com/rietveld_l@ill.fr/
> ++
> 

++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++

RE: [EXTERNAL] Re: Misconduct

[Lind-Kovacs, Cora]

I like Stefan’s view outlined below. In many cases, we will indeed refine those 
structural parameters to get the best possible match. But when I use a 
structural model so that I calculate F(hkl) values, and combine that with the 
ability to vary all kinds of parameters - some structure-related, some 
instrument/setup related, some microstructure related – I would (and have!) 
call that a Rietveld refinement.
Because if I did not, there would be a lot of fun questions to contemplate: 
What if I start doing a Rietveld refinement according to the more restrictive 
definition that has been used in this discussion - and then turn off those 
structural parameters for one reason or another, maybe to look into 
hkl-dependent broadening or such (still constrained by the structure in 
contrast to simple “profile fitting” where any peak can have its completely 
independent parameters!)? Did I just quit doing a Rietveld refinement? What if 
I have a problematic atom, maybe on a split site close to an inversion center, 
and I turn that one off? Do I stop doing a Rietveld refinement when I change 
that variable to “no”? Does any Rietveld refinement start out as a 
“non-Rietveld refinement” when we adjust background, lattice parameters, 
approximate peak shapes and phase fractions, to get to a point where we can 
actually vary the structural variables without disastrous consequences? And the 
moment we touch the structural variables, in the same software, suddenly it 
becomes a Rietveld refinement? Do I need to only turn on ADPs, or is the 
“threshold” that I must allow atom positions to refine before I can call it 
Rietveld? If so, do I need to turn on all atom positions or only some of them? 
What if I define rigid 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
Subject: [EXTERNAL] 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 the 
profile of the peaks themselves.

Thus I would have the impression that everytime when we use a constrainement of 
peak list which is generated from a structure and do not refine a list of 
"individual peaks" it is a Rietveld-type refinement.

A Profile Refinement is/was in my current understanding, when the 
peak/reflection position is not constrained by the structure parameters, but 
can be refined in an arbitrary way, individual for each peak/reflection.
From the positions refined in this way, one could then determine cell parameter 
etc. But this would require a secondary step. First refine all found 
peaks/reflection with a common profile. Then determine the lattice parameters 
from the refined peak positions etc.
This is also troublesome as without prior structure "knowledge" it may and 
surely is that certain reflection which in fact are overlapping multiple 
reflections are improperly identified as "one" reflection.
This is very the neatness of the Rietveld approach comes into play, as it 
generates even overlapping reflections which then generate the total profile by 
constraining them with the profile parameters.

So the main point in differentiation is then in my eyes:
Rietveld-Refinement: The use of a structure generated peak list which is 
constrained with profile parameters.

Profile-Refinement: Profile refinement can work on individual peaks with NO 
structure information at all.

Pawley-Refinement then is logically a little bit of a Hybrid, as the reflection 
list is pre-generated from the structure. But the intensities are just matched 
to best fit the profile. While in a true Rietveld even the reflection 
intensities is always generated from the underlying structure model applied in 
the Rietveld refinement.

What do you think of this point of view? Am I overlooking something?

Best regards

Stefan Seidlmayer



Am Di., 16. Jan. 2024 um 15:23 Uhr schrieb Alan W Hewat 
mailto:alan.he...@neutronoptics.com>>:
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<mailto:alan.he...@neutronoptics.com>
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat<http://neutronoptics.com/hewat>
___


On Tue, 16 Jan 2024, 15:11 , 
mailto:alberto.martine...@spin.cnr.it>> wrote:
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";

Re: Misconduct/terminology

[Alan W Hewat]

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 your students
what is really refined - neither data nor datum.

Alan


Dr Alan Hewat, NeutronOptics
Grenoble, FRANCE (from phone)
alan.he...@neutronoptics.com
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat
___


On Tue, 16 Jan 2024, 17:17 Norberto Masciocchi, <
norberto.mascioc...@uninsubria.it> wrote:

> 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/datum
>
> Norberto
>
> 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 “X-ray data
> were/was refined…”.
>
> Being old-fashioned, I can just about take “data” in singular. However,
> “refining one’s experimental data points” is a different matter.
>
> Best,
> Ivana
>
>
> **
>
> Ivana Radosavljevic Evans
>
> Professor in Structural/Materials Chemistry
>
> Department of Chemistry
>
> Durham University
>
> Durham DH1 3LE, U.K.
>
> Office: CG 244
>
> Phone: (0191) 334-2594
>
> **
>
> On 16 Jan 2024, at 15:47, Alan W Hewat 
>  wrote:
>
> 
> *[EXTERNAL EMAIL]*
> "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, FRANCE (from phone)
> alan.he...@neutronoptics.com
> +33.476984168 VAT:FR79499450856
> http://NeutronOptics.com/hewat 
> ___
>
>
> On Tue, 16 Jan 2024, 16:38 ,  wrote:
>
>> 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 profile is never
>> refined, it is fitted. So I would avoid the misleading use of “profile
>> refinement”.
>>
>> not a big deal, just terminology. Having said my opinion, I return to
>> silently follow this interesting discussion.
>> Alberto
>>
> ++
> Please do NOT attach files to the whole list
>  
> Send commands to   eg: HELP as the
> subject with no body text
> The Rietveld_L list archive is on
> http://www.mail-archive.com/rietveld_l@ill.fr/
> ++
>
>
> ++
> Please do NOT attach files to the whole list  
> 
> Send commands to   eg: HELP as the subject 
> with no body text
> The Rietveld_L list archive is on 
> http://www.mail-archive.com/rietveld_l@ill.fr/
> ++
>
>
>
> --
> Norberto Masciocchi
> Professor of Chemistry
> Department of Science and High Technology & To.Sca.Lab.
> University of Insubria
> Via Valleggio, 11
> 22100 Como - Italy
> E-mail: norberto.mascioc...@uninsubria.it
> Tel: +39-031-2386613
> Skype: norberto.masciocchi
> Website: toscalab.uninsubria.it
> **
> Hago cosas que me quitan un poco el mal gusto del vacío.
> Y ésa es en el fondo la mejor definición del homo sapiens (J. Cortàzar)
> **
> Justice is nothing more than the advantage of the stronger (Thrasymachus)
> **
> Freedom is just another word for nothing is left to lose (K. Kristofferson)
>
> ++
> Please do NOT attach files to the whole list  >
> Send commands to  eg: HELP as the subject with no body
> text
> The Rietveld_L list archive is on
> http://www.mail-archive.com/rietveld_l@ill.fr/
> ++
>
>
++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is on 

RE: Misconduct/terminology

[Cline, James P. Dr. (Fed)]

Bravo!!!


James P. Cline
Materials Measurement Science Division
National Institute of Standards and Technology
100 Bureau Dr. stop 8370 [ B113 / Bldg 217 ]
Gaithersburg, MD 20899-8523USA
james.cl...@nist.gov<mailto:james.cl...@nist.gov>
https://www.nist.gov/people/james-p-cline
(301) 975 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 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/datum

Norberto
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 “X-ray data were/was refined…”.

Being old-fashioned, I can just about take “data” in singular. However, 
“refining one’s experimental data points” is a different matter.

Best,
Ivana

**
Ivana Radosavljevic Evans
Professor in Structural/Materials Chemistry
Department of Chemistry
Durham University
Durham DH1 3LE, U.K.
Office: CG 244
Phone: (0191) 334-2594
**


On 16 Jan 2024, at 15:47, Alan W Hewat 
<mailto:alan.he...@neutronoptics.com> wrote:

[EXTERNAL EMAIL]
"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, FRANCE (from phone)
alan.he...@neutronoptics.com<mailto:alan.he...@neutronoptics.com>
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat<http://neutronoptics.com/hewat>
___


On Tue, 16 Jan 2024, 16:38 , 
mailto:alberto.martine...@spin.cnr.it>> wrote:
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 profile is never
refined, it is fitted. So I would avoid the misleading use of “profile
refinement”.

not a big deal, just terminology. Having said my opinion, I return to
silently follow this interesting discussion.
Alberto
++
Please do NOT attach files to the whole list 
<mailto:alan.he...@neutronoptics.com>
Send commands to <mailto:lists...@ill.fr> eg: HELP as the 
subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++



++

Please do NOT attach files to the whole list 
<mailto:alan.he...@neutronoptics.com>

Send commands to <mailto:lists...@ill.fr> eg: HELP as the 
subject with no body text

The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/

++





--

Norberto Masciocchi

Professor of Chemistry

Department of Science and High Technology & To.Sca.Lab.

University of Insubria

Via Valleggio, 11

22100 Como - Italy

E-mail: 
norberto.mascioc...@uninsubria.it<mailto:norberto.mascioc...@uninsubria.it>

Tel: +39-031-2386613

Skype: norberto.masciocchi

Website: toscalab.uninsubria.it

**

Hago cosas que me quitan un poco el mal gusto del vacío.

Y ésa es en el fondo la mejor definición del homo sapiens (J. Cortàzar)

**

Justice is nothing more than the advantage of the stronger (Thrasymachus)

**

Freedom is just another word for nothing is left to lose (K. Kristofferson)
++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++

Re: Misconduct/terminology

[Norberto Masciocchi]

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/datum

Norberto

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 “X-ray data were/was refined…”.


Being old-fashioned, I can just about take “data” in singular. 
However, “refining one’s experimental data points” is a different matter.


Best,
Ivana


**

Ivana Radosavljevic Evans

Professor in Structural/Materials Chemistry

Department of Chemistry

Durham University

Durham DH1 3LE, U.K.

Office: CG 244

Phone: (0191) 334-2594

**


On 16 Jan 2024, at 15:47, Alan W Hewat  
wrote:



*[EXTERNAL EMAIL]*
"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, FRANCE (from phone)
alan.he...@neutronoptics.com
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat 
___

On Tue, 16 Jan 2024, 16:38 ,  wrote:

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 profile is never
refined, it is fitted. So I would avoid the misleading use of
“profile
refinement”.

not a big deal, just terminology. Having said my opinion, I
return to
silently follow this interesting discussion.
Alberto

++
Please do NOT attach files to the whole list 

Send commands to  eg: HELP as the subject with no 
body text
The Rietveld_L list archive is on 
http://www.mail-archive.com/rietveld_l@ill.fr/

++



++
Please do NOT attach files to the whole list
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is onhttp://www.mail-archive.com/rietveld_l@ill.fr/
++



--
Norberto Masciocchi
Professor of Chemistry
Department of Science and High Technology & To.Sca.Lab.
University of Insubria
Via Valleggio, 11
22100 Como - Italy
E-mail:norberto.mascioc...@uninsubria.it   
Tel: +39-031-2386613

Skype: norberto.masciocchi
Website: toscalab.uninsubria.it
**
Hago cosas que me quitan un poco el mal gusto del vacío.
Y ésa es en el fondo la mejor definición del homo sapiens (J. Cortàzar)
**
Justice is nothing more than the advantage of the stronger (Thrasymachus)
**
Freedom is just another word for nothing is left to lose (K. Kristofferson)
++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++

Re: Misconduct/terminology

[Smudut]

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 the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++

Re: Misconduct/terminology

[EVANS, IVANA R.]

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 “X-ray data were/was refined…”.

Being old-fashioned, I can just about take “data” in singular. However, 
“refining one’s experimental data points” is a different matter.

Best,
Ivana

**
Ivana Radosavljevic Evans
Professor in Structural/Materials Chemistry
Department of Chemistry
Durham University
Durham DH1 3LE, U.K.
Office: CG 244
Phone: (0191) 334-2594
**

On 16 Jan 2024, at 15:47, Alan W Hewat  wrote:


[EXTERNAL EMAIL]
"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, FRANCE (from phone)
alan.he...@neutronoptics.com
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat
___


On Tue, 16 Jan 2024, 16:38 , 
mailto:alberto.martine...@spin.cnr.it>> wrote:
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 profile is never
refined, it is fitted. So I would avoid the misleading use of “profile
refinement”.

not a big deal, just terminology. Having said my opinion, I return to
silently follow this interesting discussion.
Alberto
++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++

++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++

Re: Misconduct

[Alan W Hewat]

"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, FRANCE (from phone)
alan.he...@neutronoptics.com
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat
___


On Tue, 16 Jan 2024, 16:38 ,  wrote:

> 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 profile is never
> refined, it is fitted. So I would avoid the misleading use of “profile
> refinement”.
>
> not a big deal, just terminology. Having said my opinion, I return to
> silently follow this interesting discussion.
> Alberto
>
++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++

Re: Misconduct

[alberto . martinelli]

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 profile is never 
refined, it is fitted. So I would avoid the misleading use of “profile 
refinement”.


not a big deal, just terminology. Having said my opinion, I return to 
silently follow this interesting discussion.

Alberto
++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++

Re: Misconduct

[Alan W Hewat]

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 phase analysis is older than Rietveld. The Petten group were not
interested in QPA, but instead in refining the crystal and magnetic
structures of specific materials.

If Rietveld had never existed, it is reasonable to assume that QPA would
still have evolved much as it has today, refining the phase content from
the whole profile, without trying to refine structures of mixed phases.

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 :-)

Finally Kurt, perhaps as individuals we can't change the world, but if we
are concerned that people are debasing our scientific techniques, we can
expose them as Armel did. Or at least we can refuse to co-author such
papers, and reject them as journal editors. As authors and referees we can
correct sloppy use of terminology. This paper is wrong on so many levels,
apart from the apparent "misconduct" and the incorrect label of Rietveld
Refinement.

Dr Alan Hewat, NeutronOptics
Grenoble, FRANCE (from phone)
alan.he...@neutronoptics.com
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat
___


On Tue, 16 Jan 2024, 15:50 Stefan Seidlmayer,  wrote:

> 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 the profile of the peaks themselves.
>
> Thus I would have the impression that everytime when we use a
> constrainement of peak list which is generated from a structure and do not
> refine a list of "individual peaks" it is a Rietveld-type refinement.
>
> A Profile Refinement is/was in my current understanding, when the
> peak/reflection position is not constrained by the structure parameters,
> but can be refined in an arbitrary way, individual for each peak/reflection.
> From the positions refined in this way, one could then determine cell
> parameter etc. But this would require a secondary step. First refine all
> found peaks/reflection with a common profile. Then determine the lattice
> parameters from the refined peak positions etc.
> This is also troublesome as without prior structure "knowledge" it may and
> surely is that certain reflection which in fact are overlapping multiple
> reflections are improperly identified as "one" reflection.
> This is very the neatness of the Rietveld approach comes into play, as it
> generates even overlapping reflections which then generate the total
> profile by constraining them with the profile parameters.
>
> So the main point in differentiation is then in my eyes:
> Rietveld-Refinement: The use of a structure generated peak list which is
> constrained with profile parameters.
>
> Profile-Refinement: Profile refinement can work on individual peaks with
> NO structure information at all.
>
> Pawley-Refinement then is logically a little bit of a Hybrid, as the
> reflection list is pre-generated from the structure. But the intensities
> are just matched to best fit the profile. While in a true Rietveld even the
> reflection intensities is always generated from the underlying structure
> model applied in the Rietveld refinement.
>
> What do you think of this point of view? Am I overlooking something?
>
> Best regards
>
> Stefan Seidlmayer
>
>
>
> Am Di., 16. Jan. 2024 um 15:23 Uhr schrieb Alan W Hewat <
> alan.he...@neutronoptics.com>:
>
>> 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
>> ___
>>
>>
>> On Tue, 16 Jan 2024, 15:11 ,  wrote:
>>
>>> 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.
>>> Alberto
>>> ++
>>> Please do NOT attach files to the whole list
>>> 
>>> Send commands to  eg: HELP as the subject with no body
>>> text
>>> The Rietveld_L list archive is on
>>> http://www.mail-archive.com/rietveld_l@ill.fr/
>>> 

Re: Misconduct

[Stefan Seidlmayer]

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 the profile of the peaks themselves.

Thus I would have the impression that everytime when we use a
constrainement of peak list which is generated from a structure and do not
refine a list of "individual peaks" it is a Rietveld-type refinement.

A Profile Refinement is/was in my current understanding, when the
peak/reflection position is not constrained by the structure parameters,
but can be refined in an arbitrary way, individual for each peak/reflection.
>From the positions refined in this way, one could then determine cell
parameter etc. But this would require a secondary step. First refine all
found peaks/reflection with a common profile. Then determine the lattice
parameters from the refined peak positions etc.
This is also troublesome as without prior structure "knowledge" it may and
surely is that certain reflection which in fact are overlapping multiple
reflections are improperly identified as "one" reflection.
This is very the neatness of the Rietveld approach comes into play, as it
generates even overlapping reflections which then generate the total
profile by constraining them with the profile parameters.

So the main point in differentiation is then in my eyes:
Rietveld-Refinement: The use of a structure generated peak list which is
constrained with profile parameters.

Profile-Refinement: Profile refinement can work on individual peaks with NO
structure information at all.

Pawley-Refinement then is logically a little bit of a Hybrid, as the
reflection list is pre-generated from the structure. But the intensities
are just matched to best fit the profile. While in a true Rietveld even the
reflection intensities is always generated from the underlying structure
model applied in the Rietveld refinement.

What do you think of this point of view? Am I overlooking something?

Best regards

Stefan Seidlmayer



Am Di., 16. Jan. 2024 um 15:23 Uhr schrieb Alan W Hewat <
alan.he...@neutronoptics.com>:

> 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
> ___
>
>
> On Tue, 16 Jan 2024, 15:11 ,  wrote:
>
>> 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.
>> Alberto
>> ++
>> Please do NOT attach files to the whole list > >
>> Send commands to  eg: HELP as the subject with no body
>> text
>> The Rietveld_L list archive is on
>> http://www.mail-archive.com/rietveld_l@ill.fr/
>> ++
>>
>> ++
> Please do NOT attach files to the whole list  >
> Send commands to  eg: HELP as the subject with no body
> text
> The Rietveld_L list archive is on
> http://www.mail-archive.com/rietveld_l@ill.fr/
> ++
>
>
++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++

Re: Misconduct

[Alan W Hewat]

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
___


On Tue, 16 Jan 2024, 15:11 ,  wrote:

> 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.
> Alberto
> ++
> Please do NOT attach files to the whole list  >
> Send commands to  eg: HELP as the subject with no body
> text
> The Rietveld_L list archive is on
> http://www.mail-archive.com/rietveld_l@ill.fr/
> ++
>
>
++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++

[SUSPECTED SPAM] Re: Misconduct

[alberto . martinelli]

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.
Alberto
++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++

Re: Misconduct

[Reinhard Kleeberg]

re enough "structure" to label such analysis as
"Rietveld QPA"? Or, is refining cell parameters an acceptable criterion?
If not, any idea for a better name?

Greetings

Reinhard


Zitat von Alan W Hewat :


Yes, it's Rietveld Refinement if you refine the atomic structure
parameters. If you define the Rietveld method as simply the calculation

of

the powder pattern, that applies to just about any powder diffraction
study, and under values the importance of the method.

But you shouldn't refine structure parameters just to get a better fit in
QPA by Powder Profile Refinement. I don't know how often you find

entirely

new compounds in QPA, and can determine their structure well enough to
publish them as new compounds.

The R-factor in this study is impressively low, but it is meaningless as
Armel has shown.


Dr Alan Hewat, NeutronOptics
Grenoble, FRANCE (from phone)
alan.he...@neutronoptics.com
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat
___


On Mon, 15 Jan 2024, 18:01 Kurt Leinenweber,  wrote:


Hi, in our work we still sometimes encounter entirely new compounds with
simple structures like rocksalt, spinel, etc.  in order to convince
ourselves and our readers that the materials are real, we have to fit

the

powder patterns - put in the atoms, refine lattice parameter(s), show

that

thermal parameters are reasonable, fit the peak shapes, background etc

all

together.  In the case of spinels for example we can also refine the

single

atomic parameter and show that the bond lengths are reasonable.  The
refinements are used to decide whether sites are fully occupied and to
decide the valence of the cation when multiple valence states are

possible.

It’s not the kind of thing that would get people really excited with the
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

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:* 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
this.

calling PDF refinements Rietveld refinements is just plain wrong

(afaik),

unless you actually are moving crystallographic parameters around, in

which

case, the nomenclature gets fuzzy..

On Sat, 13 Jan 2024 at 14:39, Alan W Hewat <

alan.he...@neutronoptics.com>

wrote:

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 are not Rietveld Refinement. Quantitative analysis of
powder samples is an important technique, and to attribute that to

Rietveld

is wrong. Same goes for Pair Distribution Function analysis. Calling
everything "Rietveld Refinement" is not helpful, and actually hides the
fundamental contribution of this technique to crystallography.


Dr Alan Hewat, NeutronOptics
Grenoble, FRANCE (from phone)
alan.he...@neutronoptics.com
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat
<

https://urldefense.com/v3/__http://NeutronOptics.com/hewat__;!!IKRxdwAv5BmarQ!bR8Hzbc4csqSqmzz4jXPaN2SAqzUu0gu8WOlXtZTOx8piJSkXhgF8JUGaWkbeE_zV8sgBuOnpGnCKA$



___


On Sat, 13 Jan 2024, 07:00 Matthew Rowles,  wrote:

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 done on the output of a refinement, eg application of

the

internal standard method using the Hill /Howard algorithm.

Its still a Rietveld refinement, I'm not just fitting peaks willy nilly;
they're constrained by a crystal model.


Matthew

On Sat, 13 Jan 2024, 01:48 Alan W Hewat, 
wrote:

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"

should be restricted

Re: Misconduct

[Alan W Hewat]

> > Dr Alan Hewat, NeutronOptics
> > Grenoble, FRANCE (from phone)
> > alan.he...@neutronoptics.com
> > +33.476984168 VAT:FR79499450856
> > http://NeutronOptics.com/hewat
> > ___
> >
> >
> > On Mon, 15 Jan 2024, 18:01 Kurt Leinenweber,  wrote:
> >
> >> Hi, in our work we still sometimes encounter entirely new compounds with
> >> simple structures like rocksalt, spinel, etc.  in order to convince
> >> ourselves and our readers that the materials are real, we have to fit
> the
> >> powder patterns - put in the atoms, refine lattice parameter(s), show
> that
> >> thermal parameters are reasonable, fit the peak shapes, background etc
> all
> >> together.  In the case of spinels for example we can also refine the
> single
> >> atomic parameter and show that the bond lengths are reasonable.  The
> >> refinements are used to decide whether sites are fully occupied and to
> >> decide the valence of the cation when multiple valence states are
> possible.
> >> It’s not the kind of thing that would get people really excited with the
> >> 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
> >>
> >> 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:* 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
> >> this.
> >>
> >> calling PDF refinements Rietveld refinements is just plain wrong
> (afaik),
> >> unless you actually are moving crystallographic parameters around, in
> which
> >> case, the nomenclature gets fuzzy..
> >>
> >> On Sat, 13 Jan 2024 at 14:39, Alan W Hewat <
> alan.he...@neutronoptics.com>
> >> wrote:
> >>
> >> 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 are not Rietveld Refinement. Quantitative analysis of
> >> powder samples is an important technique, and to attribute that to
> Rietveld
> >> is wrong. Same goes for Pair Distribution Function analysis. Calling
> >> everything "Rietveld Refinement" is not helpful, and actually hides the
> >> fundamental contribution of this technique to crystallography.
> >>
> >> 
> >> Dr Alan Hewat, NeutronOptics
> >> Grenoble, FRANCE (from phone)
> >> alan.he...@neutronoptics.com
> >> +33.476984168 VAT:FR79499450856
> >> http://NeutronOptics.com/hewat
> >> <
> https://urldefense.com/v3/__http://NeutronOptics.com/hewat__;!!IKRxdwAv5BmarQ!bR8Hzbc4csqSqmzz4jXPaN2SAqzUu0gu8WOlXtZTOx8piJSkXhgF8JUGaWkbeE_zV8sgBuOnpGnCKA$
> >
> >> ___
> >>
> >>
> >> On Sat, 13 Jan 2024, 07:00 Matthew Rowles,  wrote:
> >>
> >> 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 done on the output of a refinement, eg application of
> the
> >> internal standard method using the Hill /Howard algorithm.
> >>
> >> Its still a Rietveld refinement, I'm not just fitting peaks willy nilly;
> >> they're constrained by a crystal model.
> >>
> >>
> >

Re: Misconduct

[Reinhard Kleeberg]

What is Rietveld refinement? Does "Rietveld" QPA exist?
Hill & Howard (1987) titled "QPA from Neutron Powder Diffraction Data  
Using the Rietveld Method" and indeed they refined all structural  
parameters of their simple phases in binary mixtures, a methodical  
test of the approach.


However, the primary goal in QPA "refinement" is to reach an  
acceptable fit without running into wrong scale factors. Therefore,  
peak positions, profile shapes and all structural factors potentially  
biasing the scale factors must be either refined or known previously.  
If everything is known, just scale factors must be "refined", may be  
by a linear optimization (published since the 1980ies for experimental  
patterns), no "Rietveld" code is necessary.
IMHO such simple approach can work well only under very fortunate and  
simple/well known circumstances.
However, in routine QPA especially of geological materials of unknown  
origin (minerals with not always exactly known chemistry and  
microstructure) we typically need to optimize, begining from any  
published and selected structure models

- lattice parameters (always)
- profile parameters (always), often with complicated profile models  
due to disorder, anisotropic line broadening, bimodal size/microstrain  
distribution etc.
- most intensity relevant site occupation (Mg-Fe substitution, K  
content of interlayers in micas...), sometimes constrained to lattice  
parameters

- PO correction models (if necessary).
As commonly the atomic positions of minerals are often well known from  
single crystal work and small deviations do not have a significant  
impact on the total scale factors, the atomic coordinates are  
typically fixed in QPA. As Debye-Waller factors are hard to refine  
from diffraction patterns with limited angular range and for minor  
components, it is necessary to fix them in routine work. This means  
they must be known exactly (literature?, refined separately (if pure  
material is available), or estimated.


So Alan, is the refinement of one site occupation factor in a QPA by  
using a Rietveld software enough "structure" to label such analysis as  
"Rietveld QPA"? Or, is refining cell parameters an acceptable criterion?

If not, any idea for a better name?

Greetings

Reinhard


Zitat von Alan W Hewat :


Yes, it's Rietveld Refinement if you refine the atomic structure
parameters. If you define the Rietveld method as simply the calculation of
the powder pattern, that applies to just about any powder diffraction
study, and under values the importance of the method.

But you shouldn't refine structure parameters just to get a better fit in
QPA by Powder Profile Refinement. I don't know how often you find entirely
new compounds in QPA, and can determine their structure well enough to
publish them as new compounds.

The R-factor in this study is impressively low, but it is meaningless as
Armel has shown.


Dr Alan Hewat, NeutronOptics
Grenoble, FRANCE (from phone)
alan.he...@neutronoptics.com
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat
___


On Mon, 15 Jan 2024, 18:01 Kurt Leinenweber,  wrote:


Hi, in our work we still sometimes encounter entirely new compounds with
simple structures like rocksalt, spinel, etc.  in order to convince
ourselves and our readers that the materials are real, we have to fit the
powder patterns - put in the atoms, refine lattice parameter(s), show that
thermal parameters are reasonable, fit the peak shapes, background etc all
together.  In the case of spinels for example we can also refine the single
atomic parameter and show that the bond lengths are reasonable.  The
refinements are used to decide whether sites are fully occupied and to
decide the valence of the cation when multiple valence states are possible.
It’s not the kind of thing that would get people really excited with the
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

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:* 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
this.

calling PDF refinements Rietveld refinements is just plain wrong (afaik),
unless you actually are moving crystallographic parameters around, in which
case, the nomenclature 

Re: Misconduct

[Alan W Hewat]

Yes, it's Rietveld Refinement if you refine the atomic structure
parameters. If you define the Rietveld method as simply the calculation of
the powder pattern, that applies to just about any powder diffraction
study, and under values the importance of the method.

But you shouldn't refine structure parameters just to get a better fit in
QPA by Powder Profile Refinement. I don't know how often you find entirely
new compounds in QPA, and can determine their structure well enough to
publish them as new compounds.

The R-factor in this study is impressively low, but it is meaningless as
Armel has shown.


Dr Alan Hewat, NeutronOptics
Grenoble, FRANCE (from phone)
alan.he...@neutronoptics.com
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat
___


On Mon, 15 Jan 2024, 18:01 Kurt Leinenweber,  wrote:

> Hi, in our work we still sometimes encounter entirely new compounds with
> simple structures like rocksalt, spinel, etc.  in order to convince
> ourselves and our readers that the materials are real, we have to fit the
> powder patterns - put in the atoms, refine lattice parameter(s), show that
> thermal parameters are reasonable, fit the peak shapes, background etc all
> together.  In the case of spinels for example we can also refine the single
> atomic parameter and show that the bond lengths are reasonable.  The
> refinements are used to decide whether sites are fully occupied and to
> decide the valence of the cation when multiple valence states are possible.
> It’s not the kind of thing that would get people really excited with the
> 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
>
> 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:* 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
> this.
>
> calling PDF refinements Rietveld refinements is just plain wrong (afaik),
> unless you actually are moving crystallographic parameters around, in which
> case, the nomenclature gets fuzzy..
>
> On Sat, 13 Jan 2024 at 14:39, Alan W Hewat 
> wrote:
>
> 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 are not Rietveld Refinement. Quantitative analysis of
> powder samples is an important technique, and to attribute that to Rietveld
> is wrong. Same goes for Pair Distribution Function analysis. Calling
> everything "Rietveld Refinement" is not helpful, and actually hides the
> fundamental contribution of this technique to crystallography.
>
> 
> Dr Alan Hewat, NeutronOptics
> Grenoble, FRANCE (from phone)
> alan.he...@neutronoptics.com
> +33.476984168 VAT:FR79499450856
> http://NeutronOptics.com/hewat
> <https://urldefense.com/v3/__http://NeutronOptics.com/hewat__;!!IKRxdwAv5BmarQ!bR8Hzbc4csqSqmzz4jXPaN2SAqzUu0gu8WOlXtZTOx8piJSkXhgF8JUGaWkbeE_zV8sgBuOnpGnCKA$>
> ___
>
>
> On Sat, 13 Jan 2024, 07:00 Matthew Rowles,  wrote:
>
> 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 done on the output of a refinement, eg application of the
> internal standard method using the Hill /Howard algorithm.
>
> Its still a Rietveld refinement, I'm not just fitting peaks willy nilly;
> they're constrained by a crystal model.
>
>
> Matthew
>
> On Sat, 13 Jan 2024, 01:48 Alan W Hewat, 
> wrote:
>
> 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&q

Re: Misconduct

[Kurt Leinenweber]

Hi, in our work we still sometimes encounter entirely new compounds with simple 
structures like rocksalt, spinel, etc.  in order to convince ourselves and our 
readers that the materials are real, we have to fit the powder patterns - put 
in the atoms, refine lattice parameter(s), show that thermal parameters are 
reasonable, fit the peak shapes, background etc all together.  In the case of 
spinels for example we can also refine the single atomic parameter and show 
that the bond lengths are reasonable.  The refinements are used to decide 
whether sites are fully occupied and to decide the valence of the cation when 
multiple valence states are possible.  It’s not the kind of thing that would 
get people really excited with the 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

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 
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 make it a point to differentiate this.

calling PDF refinements Rietveld refinements is just plain wrong (afaik), 
unless you actually are moving crystallographic parameters around, in which 
case, the nomenclature gets fuzzy..

On Sat, 13 Jan 2024 at 14:39, Alan W Hewat 
mailto:alan.he...@neutronoptics.com>> wrote:
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 are 
not Rietveld Refinement. Quantitative analysis of powder samples is an 
important technique, and to attribute that to Rietveld is wrong. Same goes for 
Pair Distribution Function analysis. Calling everything "Rietveld Refinement" 
is not helpful, and actually hides the fundamental contribution of this 
technique to crystallography.


Dr Alan Hewat, NeutronOptics
Grenoble, FRANCE (from phone)
alan.he...@neutronoptics.com
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat<https://urldefense.com/v3/__http://NeutronOptics.com/hewat__;!!IKRxdwAv5BmarQ!bR8Hzbc4csqSqmzz4jXPaN2SAqzUu0gu8WOlXtZTOx8piJSkXhgF8JUGaWkbeE_zV8sgBuOnpGnCKA$>
___


On Sat, 13 Jan 2024, 07:00 Matthew Rowles, 
mailto:rowle...@gmail.com>> wrote:
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 done on the output of a refinement, eg application of the 
internal standard method using the Hill /Howard algorithm.

Its still a Rietveld refinement, I'm not just fitting peaks willy nilly; 
they're constrained by a crystal model.


Matthew

On Sat, 13 Jan 2024, 01:48 Alan W Hewat, 
mailto:alan.he...@neutronoptics.com>> wrote:
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" should be 
restricted to the refinement of crystallographic parameters - cell dimensions, 
atom coordinates etc. and not applied to quantitative analysis of phases, 
particle size etc. Fitting peaks in powder patterns was done before Rietveld, 
who must be turning in his grave to see his name associated with this kind of 
thing.


Dr Alan Hewat, NeutronOptics
Grenoble, FRANCE (from phone)
alan.he...@neutronoptics.com
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat<https://urldefense.com/v3/__http://NeutronOptics.com/hewat__;!!IKRxdwAv5BmarQ!bR8Hzbc4csqSqmzz4jXPaN2SAqzUu0gu8WOlXtZTOx8piJSkXhgF8JUGaWkbeE_zV8sgBuOnpGnCKA$>
___


On Fri, 12 Jan 2024, 12:57 Le Bail Armel, 
mailto:le-bail.ar...@orange.fr>> wrote:

Hi,

A good candidate for the "worst Rietveld refinement of the year" award :

https://pubpeer.com/publications/12069A6AD9D5D34F26031F34705D06<https://urldefense.com/v3/__https://pubpeer.com/publications/12069A6AD9D5D34F26031F34705D06__;!!IKRxdwAv5BmarQ!bR8Hzbc4csqSqm

Re: Misconduct

[Matthew Rowles]

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
this.

calling PDF refinements Rietveld refinements is just plain wrong (afaik),
unless you actually are moving crystallographic parameters around, in which
case, the nomenclature gets fuzzy..

On Sat, 13 Jan 2024 at 14:39, Alan W Hewat 
wrote:

> 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 are not Rietveld Refinement. Quantitative analysis of
> powder samples is an important technique, and to attribute that to Rietveld
> is wrong. Same goes for Pair Distribution Function analysis. Calling
> everything "Rietveld Refinement" is not helpful, and actually hides the
> fundamental contribution of this technique to crystallography.
>
> 
> Dr Alan Hewat, NeutronOptics
> Grenoble, FRANCE (from phone)
> alan.he...@neutronoptics.com
> +33.476984168 VAT:FR79499450856
> http://NeutronOptics.com/hewat
> ___
>
>
> On Sat, 13 Jan 2024, 07:00 Matthew Rowles,  wrote:
>
>> 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 done on the output of a refinement, eg application of the
>> internal standard method using the Hill /Howard algorithm.
>>
>> Its still a Rietveld refinement, I'm not just fitting peaks willy nilly;
>> they're constrained by a crystal model.
>>
>>
>> Matthew
>>
>> On Sat, 13 Jan 2024, 01:48 Alan W Hewat, 
>> wrote:
>>
>>> 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"
>>> should be restricted to the refinement of crystallographic parameters -
>>> cell dimensions, atom coordinates etc. and not applied to quantitative
>>> analysis of phases, particle size etc. Fitting peaks in powder patterns was
>>> done before Rietveld, who must be turning in his grave to see his name
>>> associated with this kind of thing.
>>>
>>> 
>>> Dr Alan Hewat, NeutronOptics
>>> Grenoble, FRANCE (from phone)
>>> alan.he...@neutronoptics.com
>>> +33.476984168 VAT:FR79499450856
>>> http://NeutronOptics.com/hewat
>>> ___
>>>
>>>
>>> On Fri, 12 Jan 2024, 12:57 Le Bail Armel, 
>>> wrote:
>>>
 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
 ++
 Please do NOT attach files to the whole list
 
 Send commands to  eg: HELP as the subject with no
 body text
 The Rietveld_L list archive is on
 http://www.mail-archive.com/rietveld_l@ill.fr/
 ++

 ++
>>> Please do NOT attach files to the whole list
>>> 
>>> Send commands to  eg: HELP as the subject with no body
>>> text
>>> The Rietveld_L list archive is on
>>> http://www.mail-archive.com/rietveld_l@ill.fr/
>>> ++
>>>
>>>
++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++

Re: Misconduct

[Le Bail Armel]

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 the origin of this problem and ask the editors to possibly remove the article. Greetings.envoyé : 12 janvier 2024 à 12:57de : Le Bail Armel à : Rietveld_L objet : MisconductHi,A good candidate for the "worst Rietveld refinement of the year" award :https://pubpeer.com/publications/12069A6AD9D5D34F26031F34705D06Even the difference pattern is totally fabricated.BestArmel ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++   
++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++

Re: Misconduct

[Alan W Hewat]

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
appropriate. It's true that you can refine the atomic coordinates for the
different phases (to reduce the R-factor :-) but it would be better
"conduct" to fix atomic coordinates as determined from well prepared
mono-phase samples, refining only particle size, preferred orientation etc
for each phase. So "Rietveld Refinement" would be restricted to cases where
the atomic coordinates were refined to fit the profile. I don't think this
was the case here.

On Sat, 13 Jan 2024 at 09:39, Luca Lutterotti 
wrote:

> 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 alternatives are full pattern fitting, but this is usually referring
> to an unconstrained refinement, Pawley like. In XRF they use the term
> Fundamental Parameters approach, but I am afraid in diffraction was already
> used (first Cohere, am I remembering right?) for fitting profiles using
> physical models for the instrumental broadening.
> The Rietveld community never defined a generally accepted term for this
> kind of refinement, so people outside it what can they use?
>
> I am amused how Armel can spot such articles and especially notice the
> trick they did. I would not call the worse Rietveld refinement but for sure
> a bad misconduct case. Were they removing some peaks they could not explain
> or put down an amorphous halo at low angle? I am sad they used Maud in the
> first place and then manipulate the image. I notice that they report the
> intensity as (linear) counts, but it is not, they replaced also the labels
> as from the noise, residual and peaks intensity I am sure it was in square
> root of the intensity. Background was removed too. But I think there was no
> review at all, as the figure caption contains errors even for the chemical
> formula (Fe -> F).
>
> Best regards,
> 
> [image: logo_unitrento_firma.png]
>
>
> *Luca Lutterotti*
> Dipartimento di Ingegneria Industriale
> Università di Trento
> via Sommarive, 9 - 38123 Trento (Italy)
> tel. +39 0461 2824-14 (Office), -34 (X-Ray lab)
>
> [image: ico_fb_32x32.png][image: ico_twitter_32x32.png][image:
> ico_insta_32x32.png][image: ico_linkedin_32x32.png][image:
> ico_youtube_32x32.png]
>
> Maud: http://maud.radiographema.com 
>
>
>
> On 13 Jan 2024, at 07:39, Alan W Hewat 
> wrote:
>
> 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 are not Rietveld Refinement. Quantitative analysis of
> powder samples is an important technique, and to attribute that to Rietveld
> is wrong. Same goes for Pair Distribution Function analysis. Calling
> everything "Rietveld Refinement" is not helpful, and actually hides the
> fundamental contribution of this technique to crystallography.
>
> 
> Dr Alan Hewat, NeutronOptics
> Grenoble, FRANCE (from phone)
> alan.he...@neutronoptics.com
> +33.476984168 VAT:FR79499450856
> http://NeutronOptics.com/hewat 
> ___
>
>
> On Sat, 13 Jan 2024, 07:00 Matthew Rowles,  wrote:
>
>> 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 done on the output of a refinement, eg application of the
>> internal standard method using the Hill /Howard algorithm.
>>
>> Its still a Rietveld refinement, I'm not just fitting peaks willy nilly;
>> they're constrained by a crystal model.
>>
>>
>> Matthew
>>
>> On Sat, 13 Jan 2024, 01:48 Alan W Hewat, 
>> wrote:
>>
>>> 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"
>>> should be restricted to the refinement of crystallographic parameters -
>>> cell dimensions, atom coordinates etc. and not applied to quantitative
>>> analysis of phases, particle size etc. Fitting peaks in powder patterns 

Re: Misconduct

[Luca Lutterotti]

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 alternatives are full pattern fitting, but this is usually referring to an 
unconstrained refinement, Pawley like. In XRF they use the term Fundamental 
Parameters approach, but I am afraid in diffraction was already used (first 
Cohere, am I remembering right?) for fitting profiles using physical models for 
the instrumental broadening.
The Rietveld community never defined a generally accepted term for this kind of 
refinement, so people outside it what can they use?

I am amused how Armel can spot such articles and especially notice the trick 
they did. I would not call the worse Rietveld refinement but for sure a bad 
misconduct case. Were they removing some peaks they could not explain or put 
down an amorphous halo at low angle? I am sad they used Maud in the first place 
and then manipulate the image. I notice that they report the intensity as 
(linear) counts, but it is not, they replaced also the labels as from the 
noise, residual and peaks intensity I am sure it was in square root of the 
intensity. Background was removed too. But I think there was no review at all, 
as the figure caption contains errors even for the chemical formula (Fe -> F).

Best regards,
 

Luca Lutterotti
Dipartimento di Ingegneria Industriale
Università di Trento
via Sommarive, 9 - 38123 Trento (Italy)
tel. +39 0461 2824-14 (Office), -34 (X-Ray lab)




Maud: http://maud.radiographema.com 


> On 13 Jan 2024, at 07:39, Alan W Hewat  wrote:
> 
> 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 are 
> not Rietveld Refinement. Quantitative analysis of powder samples is an 
> important technique, and to attribute that to Rietveld is wrong. Same goes 
> for Pair Distribution Function analysis. Calling everything "Rietveld 
> Refinement" is not helpful, and actually hides the fundamental contribution 
> of this technique to crystallography.
> 
> 
> Dr Alan Hewat, NeutronOptics
> Grenoble, FRANCE (from phone)
> alan.he...@neutronoptics.com
> +33.476984168 VAT:FR79499450856
> http://NeutronOptics.com/hewat 
> ___
>
> 
> On Sat, 13 Jan 2024, 07:00 Matthew Rowles,  > wrote:
>> 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 done on the output of a refinement, eg application of the 
>> internal standard method using the Hill /Howard algorithm. 
>> 
>> Its still a Rietveld refinement, I'm not just fitting peaks willy nilly; 
>> they're constrained by a crystal model.
>> 
>> 
>> Matthew
>> 
>> On Sat, 13 Jan 2024, 01:48 Alan W Hewat, > > wrote:
>>> 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" 
>>> should be restricted to the refinement of crystallographic parameters - 
>>> cell dimensions, atom coordinates etc. and not applied to quantitative 
>>> analysis of phases, particle size etc. Fitting peaks in powder patterns was 
>>> done before Rietveld, who must be turning in his grave to see his name 
>>> associated with this kind of thing. 
>>> 
>>> 
>>> Dr Alan Hewat, NeutronOptics
>>> Grenoble, FRANCE (from phone)
>>> alan.he...@neutronoptics.com
>>> +33.476984168 VAT:FR79499450856
>>> http://NeutronOptics.com/hewat 
>>> ___
>>>
>>> 
>>> On Fri, 12 Jan 2024, 12:57 Le Bail Armel, >> > wrote:
 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
 
 ++
 Please do NOT attach files to the whole list 
 Send commands to mailto:lists...@ill.fr>> 

Re: Misconduct

[Alan W Hewat]

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
are not Rietveld Refinement. Quantitative analysis of powder samples is an
important technique, and to attribute that to Rietveld is wrong. Same goes
for Pair Distribution Function analysis. Calling everything "Rietveld
Refinement" is not helpful, and actually hides the fundamental contribution
of this technique to crystallography.


Dr Alan Hewat, NeutronOptics
Grenoble, FRANCE (from phone)
alan.he...@neutronoptics.com
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat
___


On Sat, 13 Jan 2024, 07:00 Matthew Rowles,  wrote:

> 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 done on the output of a refinement, eg application of the
> internal standard method using the Hill /Howard algorithm.
>
> Its still a Rietveld refinement, I'm not just fitting peaks willy nilly;
> they're constrained by a crystal model.
>
>
> Matthew
>
> On Sat, 13 Jan 2024, 01:48 Alan W Hewat, 
> wrote:
>
>> 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"
>> should be restricted to the refinement of crystallographic parameters -
>> cell dimensions, atom coordinates etc. and not applied to quantitative
>> analysis of phases, particle size etc. Fitting peaks in powder patterns was
>> done before Rietveld, who must be turning in his grave to see his name
>> associated with this kind of thing.
>>
>> 
>> Dr Alan Hewat, NeutronOptics
>> Grenoble, FRANCE (from phone)
>> alan.he...@neutronoptics.com
>> +33.476984168 VAT:FR79499450856
>> http://NeutronOptics.com/hewat
>> ___
>>
>>
>> On Fri, 12 Jan 2024, 12:57 Le Bail Armel, 
>> wrote:
>>
>>> 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
>>> ++
>>> Please do NOT attach files to the whole list
>>> 
>>> Send commands to  eg: HELP as the subject with no body
>>> text
>>> The Rietveld_L list archive is on
>>> http://www.mail-archive.com/rietveld_l@ill.fr/
>>> ++
>>>
>>> ++
>> Please do NOT attach files to the whole list > >
>> Send commands to  eg: HELP as the subject with no body
>> text
>> The Rietveld_L list archive is on
>> http://www.mail-archive.com/rietveld_l@ill.fr/
>> ++
>>
>>
++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++

Re: Misconduct

[Matthew Rowles]

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 done on the output of a refinement, eg application of the
internal standard method using the Hill /Howard algorithm.

Its still a Rietveld refinement, I'm not just fitting peaks willy nilly;
they're constrained by a crystal model.


Matthew

On Sat, 13 Jan 2024, 01:48 Alan W Hewat, 
wrote:

> 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"
> should be restricted to the refinement of crystallographic parameters -
> cell dimensions, atom coordinates etc. and not applied to quantitative
> analysis of phases, particle size etc. Fitting peaks in powder patterns was
> done before Rietveld, who must be turning in his grave to see his name
> associated with this kind of thing.
>
> 
> Dr Alan Hewat, NeutronOptics
> Grenoble, FRANCE (from phone)
> alan.he...@neutronoptics.com
> +33.476984168 VAT:FR79499450856
> http://NeutronOptics.com/hewat
> ___
>
>
> On Fri, 12 Jan 2024, 12:57 Le Bail Armel,  wrote:
>
>> 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
>> ++
>> Please do NOT attach files to the whole list > >
>> Send commands to  eg: HELP as the subject with no body
>> text
>> The Rietveld_L list archive is on
>> http://www.mail-archive.com/rietveld_l@ill.fr/
>> ++
>>
>> ++
> Please do NOT attach files to the whole list  >
> Send commands to  eg: HELP as the subject with no body
> text
> The Rietveld_L list archive is on
> http://www.mail-archive.com/rietveld_l@ill.fr/
> ++
>
>
++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++

Re: Misconduct

[Alan W Hewat]

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"
should be restricted to the refinement of crystallographic parameters -
cell dimensions, atom coordinates etc. and not applied to quantitative
analysis of phases, particle size etc. Fitting peaks in powder patterns was
done before Rietveld, who must be turning in his grave to see his name
associated with this kind of thing.


Dr Alan Hewat, NeutronOptics
Grenoble, FRANCE (from phone)
alan.he...@neutronoptics.com
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat
___


On Fri, 12 Jan 2024, 12:57 Le Bail Armel,  wrote:

> 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
> ++
> Please do NOT attach files to the whole list  >
> Send commands to  eg: HELP as the subject with no body
> text
> The Rietveld_L list archive is on
> http://www.mail-archive.com/rietveld_l@ill.fr/
> ++
>
>
++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++

Re: Misconduct

[Petr Bezdicka]

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


++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++




++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++

RE: Misconduct

[Julian Richard Tolchard]

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 refinement of the year" award :

https://pubpeer.com/publications/12069A6AD9D5D34F26031F34705D06

Even the difference pattern is totally fabricated.

Best

Armel
++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++