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

[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

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

[Alan W Hewat]

O 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 <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/
> ++
>
>
++
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

[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 <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)
>
> +++

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

[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 a

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/
++

Re: Misconduct

[Alan W Hewat]

Dear Kurt. No, refining just cell parameters doesn't qualify as Rietveld
refinement :-) Certainly Hill/Howard (1987) and Bish/Howard made important
contributions to QPA, but there were earlier papers eg *Werner et al
(1979) * https://scripts.iucr.org/cgi-bin/paper?a18098 that you might also
reference
*"Quantitative analysis of multicomponent powders by full-profile
refinement of Guinier-Hägg X-ray film data"*
So call it QPA Profile Refinement or something similar.

The revolution of Rietveld Refinement was to refine structural parameters
directly to fit the measured profile data. That broke with a long
crystallographic "belief" that it was necessary to first determine
"structure factors" (Bragg intensities), requiring many more parameters,
with their correlations. Attributing all profile refinement to Rietveld, is
not correct, and hides the importance of Rietveld Refinement, which was
hotly contested and not generally accepted by the wider x-ray
crystallographic community for 10+ years
Sakata and Cooper (1979) An analysis of the Rietveld refinement method
https://scripts.iucr.org/cgi-bin/paper?a18236
Without wanting to start another argument, look at the van Laar and Schenk
historical reference list, even if you don't accept their interpretation.
https://journals.iucr.org/a/issues/2018/02/00/ib5058/#BB29

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, 09:34 Reinhard Kleeberg, <
kleeb...@mineral.tu-freiberg.de> wrote:

> 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.
> >
> > 

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

[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,
> <http://www.unitn.it/>
> [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 <http://maud.radiographema>
>
>
>
> 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 <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 o

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/
>> ++
>>
>>
++
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++

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: Request for CIF file

[Alan W Hewat]

Hi  Mahboubeh .
If you do not have access to the "Inorganic Crystal Structure Database
" ICSD you might try simply
*googling
"K2Nb6O16"* and you will immediately find that the structure is in the Open
Quantum Materials Database 
(OQMD)
Alan.

On Sat, 9 Sept 2023 at 08:37, Mahboubeh Kiani 
wrote:

> Hi there,
>
>
>
> I hope you’re fine.
>
>
>
> I was wondering if you could kindly send me the CIF file of K2­Nb6O16.
>
> However, I searched it in many website such as crystallography open data
> base, but I couldn’t find it.
>
>
>
> Sincerely yours,
>
> Mahboubeh
>
>
> ++
> 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/
> ++
>
>

-- 
__
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
 +33.476.98.41.68
http://www.NeutronOptics.com/hewat

__
++
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++

Re: HiCANS (Hight Current Accelerator-driven Neutron Source)

[Alan W Hewat]

Glad you are following neutron developments Armel. This document points out
how French science has suffered due to the shutdown of the only national
neutron sources, in Grenoble and Paris. It argues that ESS when it is
finally operational, cannot possibly satisfy the national requirement if
ILL is also shut down. Hopefully that won't happen any time soon, given the
apparent renaissance of interest in nuclear due to the current energy
crisis, and the neglect of science by governments for most of my 50 year
life in France. It is however slightly worrying that instrument performance
on a possible HICANS accelerator source is projected to be inferior to
instruments on Orphée. That seems too pessimistic given the performance of
ISIS in the UK.

But perhaps you were trying to use this document to make some other point
:-) ?

Alan

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


On Wed, 6 Sept 2023, 13:31 Le Bail Armel,  wrote:

> Interesting document about neutrons in French, though the word "Rietveld"
>
> appears only once, page 162, the word "poudre" (=powder) is more frequent :
>
> https://2fdn.cnrs.fr/wp-content/uploads/2023/09/ICONE-digital.pdf
> ++
> 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 
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++

Re: [EXTERNAL] Re: Step-like basline

[Alan W Hewat]

You are right Radovan. The sample mail-in system is one way of improving SR
and N access times. "Discretionary time" reserved for people who have a hot
experiment and can come at short notice, is another, together with speeding
up the usual proposal system. These mechanisms already apply at ILL, but
on-site manpower is a limiting factor. And yes, a SR pattern will almost
always be superior to a lab pattern, because you can afford an instrument
to produce a cleaner pattern, and it is also easier with a monochromated
white beam.

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


On Wed, 6 Sept 2023, 11:31 Radovan Cerny,  wrote:

> No, you are not provocative Alan. You are right. I have reacted only to
> the X-ray discussion (no neutrons in the labs).
> It is a pity that the procedure for getting the beamtime at the
> synchrotron and neutron sources is still so time-consuming. At least at the
> synchrotron, there is an activity to introduce or improve already existing
> mail-in system. I have a feeling that there is enough synchrotron beamtime
> for everybody to collect standard powder patterns. 20-60 sec / pattern with
> 2D detector + few min. for sample mounting is not so much.
> Who has analyzed powder patterns from synchrotron will never come back to
> the lab (this is provocative )
>
> Radovan
>
>
> Radovan Cerny
> DQMP
> Université de Genève
> 24, quai Ernest-Ansermet
> CH-1211 Geneva 4, Switzerland
> mailto : radovan.ce...@unige.ch
> URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm
> ----------
> *De :* rietveld_l-requ...@ill.fr  de la part
> de Alan W Hewat 
> *Envoyé :* mercredi 6 septembre 2023 11:17
> *À :* Le Bail Armel 
> *Cc :* Rietveld_L 
> *Objet :* [EXTERNAL] Re: Step-like basline
>
> "*The biggest improvement was synchrotron radiation*".
> No. The biggest improvement for the profile refinement of atomic and
> magnetic structures (Rietveld refinement in the strict sense) was high
> resolution neutron powder diffractometers with large area detectors :-)
> Even SR gives undue weight to heavy atoms, can suffer from systematic
> errors due to small samples, and of course is "not ideal" for magnetism,
> important for the properties of many materials. SR has some advantages to
> counter these disadvantages, but not for most new materials. Lab x-rays can
> do some structural work, but have most application for materials
> characterisation by multi-component profile refinement, when you need a
> result now, and not in 6 months time.
>
> But Radovan, is just being provocative (like me).
>
> Alan
>
>
> 
> Dr Alan Hewat, NeutronOptics
> Grenoble, FRANCE (from phone)
> alan.he...@neutronoptics.com
> +33.476984168 VAT:FR79499450856
> http://NeutronOptics.com/hewat
> ___
>
>
> On Wed, 6 Sept 2023, 10:48 Le Bail Armel,  wrote:
>
> Hi,
>
> In the same subject.
>
> A special "powder pattern" to play with (try to explain all peaks) :
>
> http://cristal.org/muscovite.pdf
>
> 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/
> ++
>
>
++
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++

Re: Step-like basline

[Alan W Hewat]

"*The biggest improvement was synchrotron radiation*".
No. The biggest improvement for the profile refinement of atomic and
magnetic structures (Rietveld refinement in the strict sense) was high
resolution neutron powder diffractometers with large area detectors :-)
Even SR gives undue weight to heavy atoms, can suffer from systematic
errors due to small samples, and of course is "not ideal" for magnetism,
important for the properties of many materials. SR has some advantages to
counter these disadvantages, but not for most new materials. Lab x-rays can
do some structural work, but have most application for materials
characterisation by multi-component profile refinement, when you need a
result now, and not in 6 months time.

But Radovan, is just being provocative (like me).

Alan



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


On Wed, 6 Sept 2023, 10:48 Le Bail Armel,  wrote:

> Hi,
>
> In the same subject.
>
> A special "powder pattern" to play with (try to explain all peaks) :
>
> http://cristal.org/muscovite.pdf
>
> 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: Re[4]: [EXT] Re: [External] Re: Step-like basline

[Alan W Hewat]

It's Shay who has the problem, not Habib, and we have heard nothing more
from him following his initial enquiry and all this expert advice.

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


On Mon, 4 Sept 2023, 19:39 Roberto de Avillez,  wrote:

> Dear Habib,
>
> Run the silicon crystal diffraction without the Ni filter, you will
> confirm Kleeberg's explanation.
>
> Best regards,
> Roberto de Avillez
>
> Em seg., 4 de set. de 2023 às 07:20, Habib Boughzala <
> habib.boughz...@ipein.rnu.tn> escreveu:
>
>> Many thanks Reinhard,
>>
>> That's exactly what I wanted to say by  "I can assure that our Bruker D8
>> is clean and optimized!"
>> Otherwise, in some other cases of well conditioned thin film no similar
>> phenomenon is observed!
>> So, yes, it's obviously possible that your point of view is right.
>>
>> Regards
>> Habib
>>
>>
>> -- Message d'origine --
>> De "Reinhard Kleeberg" 
>> À "Habib Boughzala" 
>> Cc rietveld_l@ill.fr
>> Date 04/09/2023 11:07:50
>> Objet Re: Re[2]: [EXT] Re: [External] Re: Step-like basline
>>
>> Dear Habib,
>> the phenomenom "satellites or edges" originates from the diffraction
>> process. The critical parameters are:
>> - spectral pureness of the primary beam (primary beam monochromator, tube
>> spectral contamination like W...)
>> - the use of K beta absorbtion filter (and its thickness)
>> - the energy resolution ("window") of the detector system.
>> Even a D8 system may be equipped with different types of detectors, slits
>> and energy limits can be set differently for an identical configuration,
>> and quite often satellite peaks may appear later in the time of use (aging
>> of the tube produces more W L, Fe filters may corrode and get
>> perforated...). So it is strictly recommended to check the instrument
>> peridically, by measuring a full pattern of a profile standard (LaB6 or Si
>> or similar).
>> Greetings
>> Reinhard
>>
>> Zitat von Habib Boughzala :
>>
>>
>> Dear all,
>> I would like to send you my witness related to this kind of observation.
>> I can assure that our Bruker D8 is clean and optimized!
>>
>> In many cases of well conditioned thin film (spin coating or controlled
>> diffusion) material this kind of phenomenon is visible around the highest
>> reflection, especially when the preferred orientation is drastically
>> present.
>>
>> So, in my opinion, Reinhard and Alan are right, and what is observed is
>> just like reflections broadening, asymmetry, shifting ...etc ... and can be
>> related to the material behavior.
>> Now, what is the physical (crystallographic!) property responsible of
>> this phenomenon? let's open the floor for a large discussion.
>>
>>
>> Habib
>>
>>
>> -- Message d'origine --
>> De "Alan W Hewat" 
>> À "Reinhard Kleeberg" 
>> Cc rietveld_l@ill.fr
>> Date 04/09/2023 09:29:08
>> Objet Re: [EXT] Re: [External] Re: Step-like basline
>>
>>
>> Reinhard is right that it is best to improve the instrument to produce
>> cleaner data. I'm concerned about the advice to model all kinds of features
>> whose origin is not fully understood, simply to obtain a better fit. Shay
>> has told us nothing about his instrument or his conditions of data
>> collection. He asks "Is it a sample preparation problem", to which the
>> obvious reply is "Do you see this with other samples or different
>> materials" ? Only he can answer that. If the answer is yes, he might try
>> modifying his instrument (remove filters etc) to see what effect that has
>> on the pattern from a simple well characterised material. Again only he can
>> do that. Data collection is an experimental science, and data refinement
>> should not be reduced to a "black box" computer program where extra
>> parameters can be added to reduce the R-factor.
>> Alan.
>>
>> On Mon, 4 Sept 2023 at 08:18, Reinhard Kleeberg <
>> kleeb...@mineral.tu-freiberg.de> wrote:
>>
>> Can be modeled in the BGMN peak profile model as well, by modifying
>> the *.lam file by a series of additional Lorentzians on the 1/lambda
>> scale, see figure.
>> The same can be done for other spectral impurities, e.g. W L
>> satellites. Also "electronic effects" on the wavelengt

Re: [EXT] Re: [External] Re: Step-like basline

[Alan W Hewat]

Reinhard is right that it is best to improve the instrument to produce
cleaner data. I'm concerned about the advice to model all kinds of features
whose origin is not fully understood, simply to obtain a better fit. Shay
has told us nothing about his instrument or his conditions of data
collection. He asks "Is it a sample preparation problem", to which
the obvious reply is "Do you see this with other samples or different
materials" ? Only he can answer that. If the answer is yes, he might try
modifying his instrument (remove filters etc) to see what effect that has
on the pattern from a simple well characterised material. Again only he can
do that. Data collection is an experimental science, and data refinement
should not be reduced to a "black box" computer program where extra
parameters can be added to reduce the R-factor.
Alan.

On Mon, 4 Sept 2023 at 08:18, Reinhard Kleeberg <
kleeb...@mineral.tu-freiberg.de> wrote:

> Can be modeled in the BGMN peak profile model as well, by modifying
> the *.lam file by a series of additional Lorentzians on the 1/lambda
> scale, see figure.
> The same can be done for other spectral impurities, e.g. W L
> satellites. Also "electronic effects" on the wavelength distribution
> profile like the "edges" from the ROI settings of Si drift detectors
> can be modelled in such a convolution based approach.
> However, better to have a pure/simple wavelength distribution (clear
> alpha1/2 doublet) by a monochromator or high energy resolution
> detector, as any satellites make trouble in trace phase analysis and
> do cause prolonged calculation time in complicated Rietveld refinements.
>
> Reinhard
>
>
>
> Zitat von Matthew Rowles :
>
> > Topas can model them quite well. The functionality was introduced in
> > version 5.
> >
> > On Mon, 4 Sep 2023, 00:54 Kurt Leinenweber,  wrote:
> >
> >> Hi,  Are these things modeled in Rietveld programs, by chance?  It seems
> >> like a lot of baggage to put in a refinement but if it makes the results
> >> better…
> >>
> >>
> >>
> >>- Kurt
> >>
> >>
> >>
> >> *From:* rietveld_l-requ...@ill.fr  *On
> Behalf
> >> Of *Thomas Gegan
> >> *Sent:* Sunday, September 3, 2023 9:16 AM
> >> *To:* Bish, David L ; Shay Tirosh  >;
> >> Fernando Igoa 
> >> *Cc:* Rietveld List (rietveld_l@ill.fr) 
> >> *Subject:* RE: [EXT] Re: [External] Re: Step-like basline
> >>
> >>
> >>
> >> I agree with a Ni absorption edge, possibly with a Kβ peak around 38°
> 2θ.
> >>
> >>
> >>
> >> *Tom Gegan*
> >> Chemist III
> >>
> >>
> >>
> >> Phone: +1 732 205-5111, Email: tom.ge...@basf.com
> >> Postal Address: BASF Corporation, , 25 Middlesex Essex Turnpike, 08830
> >> Iselin, United States
> >>
> >>
> >>
> >> *From:* rietveld_l-requ...@ill.fr  *On
> Behalf
> >> Of *Bish, David L
> >> *Sent:* Sunday, September 3, 2023 7:08 AM
> >> *To:* Shay Tirosh ; Fernando Igoa <
> >> fer.igoa.1...@gmail.com>
> >> *Cc:* Rietveld List (rietveld_l@ill.fr) 
> >> *Subject:* [EXT] Re: [External] Re: Step-like basline
> >>
> >>
> >>
> >> Some people who received this message don't often get email from
> >> b...@indiana.edu. Learn why this is important
> >> <
> https://urldefense.com/v3/__https:/aka.ms/LearnAboutSenderIdentification__;!!IKRxdwAv5BmarQ!fFhSHn4S5iEzkW-O9lvWG-OzoqK_2SKhRniGa71nxuOL3GcxiyD83i2mnNN0Z48HPkn4zjKqH-aqqA$
> >
> >>
> >> Hello Shay,
> >>
> >> I think it is probably related to "tube tails". You can read about this
> in
> >> the literature (e.g., on the BGMN web site) and you can model it in some
> >> Rietveld software such as Topas. You don't normally notice this but it
> >> becomes apparent with higher-intensity peaks.
> >>
> >>
> >>
> >> Regards,
> >>
> >> Dave
> >> --
> >>
> >> *From:* rietveld_l-requ...@ill.fr  on behalf
> >> of Fernando Igoa 
> >> *Sent:* Sunday, September 3, 2023 3:06 AM
> >> *To:* Shay Tirosh 
> >> *Cc:* Rietveld List (rietveld_l@ill.fr) 
> >> *Subject:* [External] Re: Step-like basline
> >>
> >>
> >>
> >> This message was sent from a non-IU address. Please exercise caution
> when
> >> clicking links or opening attachments from external sources.
> >>
> >>
> >>
> >> Hey Shay,
> >>
> >>
> >>
> >> Are you using a motorized slit during the measurement? These may open up
> >> abruptly to compensate for the angular dependence of the footprint and
> thus
> >> generate an abrupt increase in the intensity.
> >>
> >>
> >>
> >> Hope it helps :)
> >>
> >>
> >>
> >> On Sun, Sep 3, 2023, 8:50 AM Shay Tirosh  wrote:
> >>
> >> Dear Rietvelders
> >>
> >> I am attaching a zoom-in on a diffraction profile.
> >>
> >> My question is what is the origin of the step-like profile next to a
> very
> >> large reflection peak?
> >>
> >> Is it a sample preparation problem?
> >>
> >> Is it part of the baseline?
> >>
> >> Thanks
> >>
> >> Shay
> >>
> >> --
> >>
> >>
> >>
> >>
> >>
> >>
> >>
> >>
> >>
> >>
> >>
> >> ++
> >> Please do NOT attach files to the whole list
>  >> >
> >> Send commands 

The passing of John White, first UK Director of ILL

[Alan W Hewat]

>From the RSC Canberra:

*It is with great sadness I bring to you the news that our dear friend and
colleague John White died yesterday.  He was in the garden at home and is
presumed to have had a heart attack.*

At 86, John was in Grenoble in June, still experimenting at ILL, looking
after his garden in La Tronche, and celebrating the 50th anniversary of the
UK joining the ILL (and incidentally the EU). A remarkable scientist.

Dr Alan Hewat, NeutronOptics
Grenoble, FRANCE (from phone)
alan.he...@neutronoptics.com
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat
___
++
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: Rietveld condamnation considered as established by some more people

[Alan W Hewat]

I have no problem with Rietveld's prize Armel. Crystallographers ignored
the method for too long, fixated as they were on "structure factors". Even
your own method harks back to that. The idea that physical parameters could
be refined directly from the data is more a physicist's idea, which makes
me think that physicists Loopstra and Van Laar had essential input.
Rietveld was a crystallographer. In retrospect the prize might have been
awarded to the trio, but in retrospect we also simplify reality.


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


On Fri, 18 Aug 2023, 15:15 Le Bail Armel,  wrote:

> I would be curious if the Royal Swedish Academy of Sciences has archives
>
> concerning this Gregori Aminoff 1995 Prize decision/investigation :
>
> http://www.cristal.org/rietv025/foto3.jpg
>
> Who was contacted as reference ? Was Loopstra contacted and if yes, any
>
> positive answer from him ?
>
> ;-)
>
>
>
> *envoyé :* 18 août 2023 à 11:30
> *de :* Alan W Hewat 
> *à :* Le Bail Armel 
> *cc :* rietveld_l@ill.fr
> *objet :* Re: Rietveld condamnation considered as established by some
> more people
>
> Bonjour Armel.
>
> No, it was van Laar who initiated it. He was annoyed that I had praised
> Rietveld too much in my own accounts.
> http://hewat.net/science/ill-hewat.html* 'History of the ILL from a
> personal perspective'.*
> https://journals.iucr.org/j/issues/2016/04/00/es0421/ '*Hugo Rietveld
> (1932–2016)'*  Alan Hewat, William I. F. David and Lambert van Eijck
>  He sent me a draft paper that he proposed to publish, but I suggested
> a less critical version. He agreed, and later involved Henk Schenk in
> producing a softer version. So it's the opposite to what you assume - Van
> Laar's original paper was toned down in the joint paper:
> https://scripts.iucr.org/cgi-bin/paper?ib5058 "*The development of powder
> profile refinement at the Reactor Centre Netherlands at Petten*"
> Bob van Laar and Henk Schenk
>
> *Why don't you write to van Laar and ask for a copy of his original
> version (abstract below)*
>
>
>
> *Facts about the Profile refinement method in Powder diffraction.Bob van
> Laar, Amsterdam*Justification of the present paper
>
>
>
>
> *The aim of this paper is to give detailed historical insight in the
> procedure that led to thedevelopment of the profile refinement of neutron
> powder data, since then known as the'Rietveld method'. The present paper
> has been written by the last person still alive, involvedin the development
> of this method (Loopstra died in november 1998). The purpose is tocorrect
> some incorrectness's that have been connected to the method in course of
> time.*
>
> Kind regards, Alan.
>
> On Fri, 18 Aug 2023 at 10:51, Le Bail Armel 
> wrote:
>
> Bonjour Alan,
>
> My problem with the Bob van Laar and Henk Schenk paper is that it would
> have been
>
> credible if signed by van Laar alone or better by Loopstra and van Laar
> and also if
>
> published before 1980 or 1990, not in 2018.
>
> That 2018 paper looks strongly as initiated by Henk Schenk and the main
> arguments
>
> inside are from old Rietveld-Schenk interferences, especially the story
> when Rietveld
>
> refused to plaid guilty after being accused by Schenk in a very strange
> manner.
>
> Now, the fact that Schenk was IUCr President may be sufficient for many
> people to
>
> believe in his version of the story. It was not sufficient for Hugo
> Rietveld and it is not
>
> sufficient for me.
>
> Best
>
> Armel
>
> PS - Why to insert a reference to the 1981 Pawley paper in a 1988 paper
> where his
>
> method was not used but another method much later named "Le Bail method"
> and
>
> based on the Rietveld (Loopstra ??? proove it please) decomposition
> formula ?
>
> *envoyé :* 16 août 2023 à 19:08
> *de :* Alan W Hewat 
> *à :* Le Bail Armel 
> *cc :* "rietveld_l@ill.fr" 
> *objet :* Re: Rietveld condamnation considered as established by some
> more people
>
> Bonjour Armel.
>
> In answer to your question "Where did they find the text of the judgement
> ?" please see:
> "The development of powder profile refinement at the Reactor Centre
> Netherlands at Petten"
> Bob van Laar and Henk Schenk
> https://scripts.iucr.org/cgi-bin/paper?ib5058
>
> Van Laar worked at Petten with Rietveld, and Schenk was the IUCr
> president. This paper is apparently the basis of Mittemeijer's book. His
> point is that scientific discoveries are often the result of

Re: Rietveld condamnation considered as established by some more people

[Alan W Hewat]

Bonjour Armel.

No, it was van Laar who initiated it. He was annoyed that I had praised
Rietveld too much in my own accounts.
http://hewat.net/science/ill-hewat.html* 'History of the ILL from a
personal perspective'.*
https://journals.iucr.org/j/issues/2016/04/00/es0421/ '*Hugo Rietveld
(1932–2016)'*  Alan Hewat, William I. F. David and Lambert van Eijck
 He sent me a draft paper that he proposed to publish, but I suggested
a less critical version. He agreed, and later involved Henk Schenk in
producing a softer version. So it's the opposite to what you assume - Van
Laar's original paper was toned down in the joint paper:
https://scripts.iucr.org/cgi-bin/paper?ib5058 "*The development of powder
profile refinement at the Reactor Centre Netherlands at Petten*"
Bob van Laar and Henk Schenk

*Why don't you write to van Laar and ask for a copy of his original version
(abstract below)*



*Facts about the Profile refinement method in Powder diffraction.Bob van
Laar, Amsterdam*Justification of the present paper




*The aim of this paper is to give detailed historical insight in the
procedure that led to thedevelopment of the profile refinement of neutron
powder data, since then known as the'Rietveld method'. The present paper
has been written by the last person still alive, involvedin the development
of this method (Loopstra died in november 1998). The purpose is tocorrect
some incorrectness's that have been connected to the method in course of
time.*

Kind regards, Alan.

On Fri, 18 Aug 2023 at 10:51, Le Bail Armel  wrote:

> Bonjour Alan,
>
> My problem with the Bob van Laar and Henk Schenk paper is that it would
> have been
>
> credible if signed by van Laar alone or better by Loopstra and van Laar
> and also if
>
> published before 1980 or 1990, not in 2018.
>
> That 2018 paper looks strongly as initiated by Henk Schenk and the main
> arguments
>
> inside are from old Rietveld-Schenk interferences, especially the story
> when Rietveld
>
> refused to plaid guilty after being accused by Schenk in a very strange
> manner.
>
> Now, the fact that Schenk was IUCr President may be sufficient for many
> people to
>
> believe in his version of the story. It was not sufficient for Hugo
> Rietveld and it is not
>
> sufficient for me.
>
> Best
>
> Armel
>
> PS - Why to insert a reference to the 1981 Pawley paper in a 1988 paper
> where his
>
> method was not used but another method much later named "Le Bail method"
> and
>
> based on the Rietveld (Loopstra ??? proove it please) decomposition
> formula ?
>
> *envoyé :* 16 août 2023 à 19:08
> *de :* Alan W Hewat 
> *à :* Le Bail Armel 
> *cc :* "rietveld_l@ill.fr" 
> *objet :* Re: Rietveld condamnation considered as established by some
> more people
>
> Bonjour Armel.
>
> In answer to your question "Where did they find the text of the judgement
> ?" please see:
> "The development of powder profile refinement at the Reactor Centre
> Netherlands at Petten"
> Bob van Laar and Henk Schenk
> https://scripts.iucr.org/cgi-bin/paper?ib5058
>
> Van Laar worked at Petten with Rietveld, and Schenk was the IUCr
> president. This paper is apparently the basis of Mittemeijer's book. His
> point is that scientific discoveries are often the result of the work of
> many people, yet we tend to simplify the process and attribute them to
> individual heros. Mike Glazer is simply reviewing his book.
>
> Salutations, Alan
> 
> Dr Alan Hewat, NeutronOptics
> Grenoble, FRANCE (from phone)
> alan.he...@neutronoptics.com
> +33.476984168 VAT:FR79499450856
> http://NeutronOptics.com/hewat
> ___
>
>
> On Wed, 16 Aug 2023, 18:45 Le Bail Armel,  wrote:
>
> In a book :
> How Science Runs – Impressions from a Scientific Career. By Eric J.
> Mittemeijer
>
>
> Reviewed by Mike Glazer
>
>
> "In another section, the author has some criticism about the famous
> Rietveld method in powder diffraction. He points out that the original idea
> for this method was put forward by Bert O. Loopstra, who later discussed
> the idea of whole-pattern fitting with Bob van Laar. In order to create a
> computer program to carry out the method, they hired the computer-savvy
> Hugo M. Rietveld. The first paper by Loopstra and Rietveld was published in 
> *Acta
> Crystallographica* in 1969, having been submitted in 1968. A later paper
> published in 1969 by Rietveld alone in *Journal of Applied
> Crystallography* is the one that is always quoted and led to the name
> ‘Rietveld method’ or ‘Rietveld refinement’. Mittemeijer points out that
> this did grave injustice to the originator of the method, Bert Loopstra.
> Rietveld later left s

Re: Rietveld condamnation considered as established by some more people

[Alan W Hewat]

Dear Luca.

Since I administer the Rietveld mailing list, I could have changed the name
years ago when Van Laar and Schenk published their history, with which I
largely sympathise. I didn't, because everyone now calls it "Rietveld
Refinement", a name invented by Terry Sabine, who worked with Rietveld when
he was Australian. Rietveld himself simply called it "Profile Refinement".

For similar reasons, the country Colombo is now known as Amerigo, while
Columbo is a famous TV detective.

Concerning the code, many, including the first versions of GSAS (and
FullProf?) were based on the original Rietveld code that I modified
<https://citeseerx.ist.psu.edu/document?repid=rep1=pdf=b17a97ce3721d11695f24f9710e74ba61eb880a0>
at
Harwell in 1972 and distributed at ILL. Armel, when he writes of his
inspiration
during long nights at ILL collecting data
<http://www.cristal.org/iniref/lbm-story/> (on my instrument D1A), probably
had a version directly from Rietveld, though neither the code, nor D1A, nor
anything between Rietveld (1967,1969) and Le Bail (1987) are referenced.
Van Laar and Schenk have a brief history of how the code developed in those
"missing" 20 years https://journals.iucr.org/a/issues/2018/02/00/ib5058/

Regards Alan

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


On Thu, 17 Aug 2023, 19:21 Luca Lutterotti, 
wrote:

> Given the involvement of Alan in the early days I would be confident to
> trust his view.
>
> So why we don't try to fix a bit the mistake. We could:
> - start renaming this list as Loopstra-Rietveld list ;-) ( I would keep
> the name Rietveld in hit, first who got the idea, second the programmer)
> - start using Loopstra-Rietveld in our papers/preentations/schools and use
> the proper references.
>
> For America, I will start calling the first who just went to the islands
> with his proper name: Cristoforo Colombo. Why do you want to change it for
> different languages?
> I would not like if they would call me Lukas Lutterottus !
>
> Finally, Alan, why we don't get a history of Loopstra-Rietveld programs?
> Speaking with different programmer I know most of them are originating
> indirectly from the Rietveld code and I think it is interesting to see how
> many are derived from others and have a root on the original code.
>
> Luca
>
> <http://www.unitn.it/>
> [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 <http://maud.radiographema>
>
>
>
> On 17 Aug 2023, at 10:40, Alan W Hewat 
> wrote:
>
> Armel, it's not about you :-) But in your 1988 paper you did not reference
> Pawley (1980) and even Rietveld only appeared as #14
>
> https://www.researchgate.net/publication/228084768_Ab_Initio_Structure_Determination_of_LiSbWO6_by_X_ray_Powder_Diffraction#fullTextFileContent
>
> But let's not change the subject. You have published comments, linked to
> in your opening post, accusing respected scientists of "*Calumny...
> towards a dead man who cannot defend himself*". Simply because people who
> have direct experience of the history (which is often about dead men) do
> not agree with you.
>
> And yes, Columbus did not discover America either, but he contributed. Be
> content with contributing, and let it go.
>
> Regards Alan
> 
> 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 Thu, 17 Aug 2023, 17:49 Le Bail Armel,  wrote:
>
>> >And there are other examples. See this brief review of "Whole Pattern
>> Fitting - The Pawley Method" (1980) yet few people now attribute this kind
>> of profile refinement to Pawley.
>> http://pd.chem.ucl.ac.uk/pdnn/solve1/pawley.htm
>>
>> Few people ? At least me :
>>
>> https://onlinelibrary.wiley.com/iucr/itc/Ha/ch3o5v0001/sec3o5o2o2o1/?
>>
>> And 2168 papers cite the 1980 Pawley paper according to Google Scholar as
>> of today.
>>
>> Be more clear. What are exactly those other examples ?
>>
>> ALB
>>
> ++

Re: Rietveld condamnation considered as established by some more people

[Alan W Hewat]

Armel, it's not about you :-) But in your 1988 paper you did not reference
Pawley (1980) and even Rietveld only appeared as #14
https://www.researchgate.net/publication/228084768_Ab_Initio_Structure_Determination_of_LiSbWO6_by_X_ray_Powder_Diffraction#fullTextFileContent

But let's not change the subject. You have published comments, linked to in
your opening post, accusing respected scientists of "*Calumny... towards a
dead man who cannot defend himself*". Simply because people who have direct
experience of the history (which is often about dead men) do not agree with
you.

And yes, Columbus did not discover America either, but he contributed. Be
content with contributing, and let it go.

Regards Alan

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


On Thu, 17 Aug 2023, 17:49 Le Bail Armel,  wrote:

> >And there are other examples. See this brief review of "Whole Pattern
> Fitting - The Pawley Method" (1980) yet few people now attribute this kind
> of profile refinement to Pawley.
> http://pd.chem.ucl.ac.uk/pdnn/solve1/pawley.htm
>
> Few people ? At least me :
>
> https://onlinelibrary.wiley.com/iucr/itc/Ha/ch3o5v0001/sec3o5o2o2o1/?
>
> And 2168 papers cite the 1980 Pawley paper according to Google Scholar as
> of today.
>
> Be more clear. What are exactly those other examples ?
>
> ALB
>
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Re: Rietveld condamnation considered as established by some more people

[Alan W Hewat]

And there are other examples. See this brief review of "Whole Pattern
Fitting - The Pawley Method" (1980) yet few people now attribute this kind
of profile refinement to Pawley.
http://pd.chem.ucl.ac.uk/pdnn/solve1/pawley.htm

On Wed, 16 Aug 2023 at 19:33,  wrote:

> Le Bail Armel schreef op 2023-08-16 18:45:
>
> In a book :
> How Science Runs – Impressions from a Scientific Career. By Eric J.
> Mittemeijer
>
>
> Reviewed by Mike Glazer
>
>
> "In another section, the author has some criticism about the famous
> Rietveld method in powder diffraction. He points out that the original idea
> for this method was put forward by Bert O. Loopstra, who later discussed
> the idea of whole-pattern fitting with Bob van Laar. In order to create a
> computer program to carry out the method, they hired the computer-savvy
> Hugo M. Rietveld. The first paper by Loopstra and Rietveld was published in 
> *Acta
> Crystallographica* in 1969, having been submitted in 1968. A later paper
> published in 1969 by Rietveld alone in *Journal of Applied
> Crystallography* is the one that is always quoted and led to the name
> ‘Rietveld method’ or ‘Rietveld refinement’. Mittemeijer points out that
> this did grave injustice to the originator of the method, Bert Loopstra.
> Rietveld later left science to become a librarian: Mittemeijer says the
> notion that he left science because he was disappointed that the method had
> not found wide acceptance at the time is just a ‘fairy tale’. Thus,
> according to the author, the profile refinement method should more justly
> be called the ‘Loopstra method’, concluding that this story has a sad
> ending."
>
>
>
> https://www.iucr.org/news/newsletter/etc/articles?issue=156393_138339_result_page=39
>
>
> Where did they find the text of the judgement ? Any verdict somewhere ?
> Condamned by "impressions" !
>
> Any text from Loopstra who had a lot of time to tell something but never
> do it ?
>
>
> Flagged at PubPeer :
>
> https://blog.pubpeer.com/publications/79219E32306099C040C633FFABE6EC
>
> https://blog.pubpeer.com/publications/05241C3D2890D43ED23BA1905CD32C
>
> https://blog.pubpeer.com/publications/9D12C10951333B68B27FB891266A88
>
>
> Best,
>
> Armel Le Bail
>
> ++
> 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/
> ++
>
> Mittemeijer is not the only author who disputes the "fame" of Hugo
> Rietveld. There is a publication of Henk Schenk about the exact same topic.
> In those days it was a scandal at ECN,
>
>
> Bert Kinneging
> ++
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> text
> The Rietveld_L list archive is on
> http://www.mail-archive.com/rietveld_l@ill.fr/
> ++
>
>

-- 
__
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
 +33.476.98.41.68
http://www.NeutronOptics.com/hewat

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++

Re: Rietveld condamnation considered as established by some more people

[Alan W Hewat]

Bonjour Armel.

In answer to your question "Where did they find the text of the judgement
?" please see:
"The development of powder profile refinement at the Reactor Centre
Netherlands at Petten"
Bob van Laar and Henk Schenk
https://scripts.iucr.org/cgi-bin/paper?ib5058

Van Laar worked at Petten with Rietveld, and Schenk was the IUCr president.
This paper is apparently the basis of Mittemeijer's book. His point is that
scientific discoveries are often the result of the work of many people, yet
we tend to simplify the process and attribute them to individual heros.
Mike Glazer is simply reviewing his book.

Salutations, Alan

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


On Wed, 16 Aug 2023, 18:45 Le Bail Armel,  wrote:

> In a book :
> How Science Runs – Impressions from a Scientific Career. By Eric J.
> Mittemeijer
>
>
> Reviewed by Mike Glazer
>
>
> "In another section, the author has some criticism about the famous
> Rietveld method in powder diffraction. He points out that the original idea
> for this method was put forward by Bert O. Loopstra, who later discussed
> the idea of whole-pattern fitting with Bob van Laar. In order to create a
> computer program to carry out the method, they hired the computer-savvy
> Hugo M. Rietveld. The first paper by Loopstra and Rietveld was published in 
> *Acta
> Crystallographica* in 1969, having been submitted in 1968. A later paper
> published in 1969 by Rietveld alone in *Journal of Applied
> Crystallography* is the one that is always quoted and led to the name
> ‘Rietveld method’ or ‘Rietveld refinement’. Mittemeijer points out that
> this did grave injustice to the originator of the method, Bert Loopstra.
> Rietveld later left science to become a librarian: Mittemeijer says the
> notion that he left science because he was disappointed that the method had
> not found wide acceptance at the time is just a ‘fairy tale’. Thus,
> according to the author, the profile refinement method should more justly
> be called the ‘Loopstra method’, concluding that this story has a sad
> ending."
>
>
>
> https://www.iucr.org/news/newsletter/etc/articles?issue=156393_138339_result_page=39
>
>
> Where did they find the text of the judgement ? Any verdict somewhere ?
> Condamned by "impressions" !
>
> Any text from Loopstra who had a lot of time to tell something but never
> do it ?
>
>
> Flagged at PubPeer :
>
> https://blog.pubpeer.com/publications/79219E32306099C040C633FFABE6EC
>
> https://blog.pubpeer.com/publications/05241C3D2890D43ED23BA1905CD32C
>
> https://blog.pubpeer.com/publications/9D12C10951333B68B27FB891266A88
>
>
> Best,
>
> Armel Le Bail
> ++
> 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/
> ++
>
>
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++

Re: How to publish structure determination from powder easily ! (with the good link !!)

[Alan W Hewat]

Francoise.
It is difficult to know why the reviewers rejected your paper actually
without seeing their remarks, and of course these are confidential.
I think you should point out the difficulty of structure determination from
powders, rather than asking editors and referees for "leniency", which is
almost like an apology. You could emphasise that in your paper, saying why
the structure has not been solved with single crystals. For the reasons you
have cited, few crystallographers will have had experience in solving, or
even refining, structures from powders, and reviewers might even assume
that solving crystal structures (from single crystals) is now largely
routine. You have to say why that is not yet true for powders. You should
be comforted to know that many crystallographers also dismissed Rietveld
refinement when it first appeared, and that it took some time for it to be
applied to x-rays after the original work with neutrons. Crystallographers
are a fairly conservative lot :-)
Regards,. Alan.

On Fri, 2 Jun 2023 at 16:31, francois Goutenoire <
francois.gouteno...@univ-lemans.fr> wrote:

> Dear Rietveld users,
>
> Quite a strange question : what is the best journal to publish structure
> determination from powder ?
>
> I/We are publishing structure determination from now more than 25 years
> (see our work below).
>
> But I have the feeling that it is more and more difficult to publish these
> articles, in fact I think that the editor and the reviewers do not have the
> knowledge of the difficulty to solve structure from powder.
>
> In some recent case, we had a huge difficulty to publish the paper on
> La34Mo8O75.
>
> See below our response to an editor after the reject of our manuscript :
>
> https://perso.univ-lemans.fr/~fgouten/Structure_Determination_Powder
>
> I will be pleased to ear a comment to this feeling.
>
> Best wishes, François
>
> --
> *
> Pr. Francois GOUTENOIRE
> e-mail: francois.gouteno...@univ-lemans.fr
> Tel: 02.43.83.33.54
> FAX: 02.43.83.35.06
> Institut des Molécules et des Matériaux du Mans
> IMMM - UMR CNRS 6283
> Elaboration et Caracterisation des Composés Cristalisés (E3C)
> Université du Maine - Avenue Olivier Messiaen
> F-72085 Le Mans Cedex 9
> FRANCE
> *
> Formation Rietveld 
> CNRShttps://cnrsformation.cnrs.fr/diffraction-des-rayons-x-sur-materiaux-polycristallins?axe=135
> Formation EDX CNRShttps://cnrsformation.cnrs.fr/fluorescence-x-edx?axe=135
> Formation SAXS et Réflectivités pour couches minces et matériaux 
> nanostructurés.https://cnrsformation.cnrs.fr/caracterisation-des-materiaux-nanostructures-par-diffusion-des-rayons-x?axe=135
> Bibliographiehttps://scholar.google.fr/citations?hl=fr=qC-lmN4J_op=list_works=1=titlehttps://orcid.org/-0001-5339-3002
>
> ++
> Please do NOT attach files to the whole list  >
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> text
> The Rietveld_L list archive is on
> http://www.mail-archive.com/rietveld_l@ill.fr/
> ++
>
>

-- 
__
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
 +33.476.98.41.68
http://www.NeutronOptics.com/hewat

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++

Re: "2d materials don't exist" editorial??

[Alan W Hewat]

Symmetry is the Crystallographer's first love, but periodicity is more
important in deciding to call a structure 2D or 3D. Powder diffraction in
particular showed that symmetry is ephemeral in many materials, whose
symmetry is lowered when they are cooled. This symmetry is just the
consequence of averaging over time and space. Yet we remain fascinated by
symmetry, sometimes imposing it on Nature when it has no physical
consequences.

Great to have a little philosophy to go with the Christmas pudding. Thanks
Mathew.

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


On Sun, 25 Dec 2022, 01:16 Matthew Rowles,  wrote:

> I didn't even know of the existence of the frieze, rod, and layer groups
> until I read this comment.
>
> So, I guess it's working?
>
> On Sat, 24 Dec 2022, 22:49 Leopoldo Suescun,  wrote:
>
>> Hi all,
>>
>> Thank you Matt for bringing up this issue.
>>
>> Massimo Nespolo has been fighting for the correct description of
>> structures, specially focusing on symmetry and proper terminology, for
>> years (see his many articles on the misuse of lattice, sublattice,
>> superlattice, etc).
>>
>> He has, as well, been educating crystallographers of all ages in symmetry
>> concepts and use through IUCr's MaThCryst Commision and Internationa School
>> on Fundamental Crystallograpy courses around the world.
>>
>> He'll probably be remembered by many as a Dick Marsh of symmetry.
>>
>> I guess it is the task of all us, crystallographers, to promote the
>> correct use of terminology related to crystal structures, as suggested by
>> IUCr conventions included in IUCr Dictionary and modern literature.
>>  https://dictionary.iucr.org/Main_Page
>>
>> Best wishes for all of you that, in a way or another have this as a
>> special week in your calendars, and Happy New Year for all.
>>
>> Leo
>>
>> El sáb, 24 de dic. de 2022 05:01, Matthew Rowles 
>> escribió:
>>
>>> Hi all
>>>
>>> I think this is the one
>>>
>>> https://scripts.iucr.org/cgi-bin/paper?S1600576721001606
>>>
>>> Matthew
>>>
>>> On Fri, 23 Dec 2022, 10:00 Matthew Rowles,  wrote:
>>>
 This might be it, but the link is to the iucr homepage:

 Google: "letter to the editor" two-dimensional "layer groups" graphene
 iucr

 [image: image.png]




 On Fri, 23 Dec 2022 at 09:53, Matthew Rowles 
 wrote:

> Hi all
>
> A while ago (months, years??) I recall reading an editorial or letter
> to the editor about materials being referred to as "2D", and how they're
> actually 3D, and just periodic in the plane, and should be referred to as
> 2P and a relevant layer group.
>
> Does anyone recall such a thing?
>
>
> Thanks
>
> Matthew
>
 ++
>>> Please do NOT attach files to the whole list
>>> 
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>>> text
>>> The Rietveld_L list archive is on
>>> http://www.mail-archive.com/rietveld_l@ill.fr/
>>> ++
>>>
>>> ++
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> ++
>
>
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Re: refinement

[Alan W Hewat]

"Please do NOT attach files to the whole list".
This message appears immediately before the file you attached to the whole
list. If you do it again, you will be removed from the list. Please read
the instructions for your refinement program and try again. If you really
are stuck, say something specific about the problem you have. What
experience do you have? If you are a student, get help first from your
local professor or another colleague.

Best wishes to all for the end of year celebrations, and a happy New Year.

Alan

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


On Fri, 23 Dec 2022, 06:17 KULDEEP SINGH, <2019phdph...@curaj.ac.in> wrote:

> Hi all,
> please help to refine this simple data of perovskite i am stuck in it.
> angle 20-80
> step size 0.01
> wavelength 1.5404
> *Kuldeep Singh*
> *Research Scholar*
>
>
> *Department of PhysicsCentral University of Rajasthan*
> *Bandarsindri-305817*
> *District-Ajmer, Rajasthan*
> ᐧ
> ++
> Please do NOT attach files to the whole list  >
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> text
> The Rietveld_L list archive is on
> http://www.mail-archive.com/rietveld_l@ill.fr/
> ++
>
>
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Abstracts by 21 Nov for the 2023 IUCr Congress in Melbourne (https://iucr2023.org)

[Alan W Hewat]

Posted at the request of Prof. Sudhindra Rayaprol, IUCr Commission on
Magnetic Structures (http://magcryst.org)

Dear Colleagues,

The upcoming 2023 IUCr Congress in Melbourne (https://iucr2023.org) will be
an exciting event for all researchers involved in the determination and
application of high-quality magnetic structures. *Abstracts are due by 21
November 2022*. We encourage you to make participation in this triennial
meeting a high priority!

A sampling of the micro symposia and keynote lectures relevant to magnetic
structures are listed below. The program, which includes approximately 120
half-day microsymposia and 36 keynote lectures, will also offer extensive
coverage of related topics such as total scattering, frustration and
disorder, modulated structures, quasicrystals, mineral structures,
theoretical crystallography, quantum crystallography, topological
materials, electronic and quantum materials, functional materials, energy
materials, high-pressure crystallography, powder diffraction, x-ray and
neutron diffraction, electron diffraction, 3D/4D electron crystallography,
cryo-EM, XFEL sources, and many others.

Please find below a list of microsymposia and keynote lectures related to
magnetism and magnetic structures. Session numbers, date/times, and invited
speakers will be available at a later date.

Sincerely,
The IUCr Commission on Magnetic Structures (http://magcryst.org)
Mois Aroyo, Gabriela Aurelio, Maxim Avdeev, Branton Campbell, Javier Campo,
Francoise Damay, Oscar Fabelo, Maria Teresa Fernandez-Diaz, Ovidiu Garlea,
Margarida Henriques, Dmitry Khalyavin, Daniel Litvin, J. Manuel Perez-Mato,
Alexander Pirogov, Sudhindra Rayaprol, Juan Rodriquez-Carvajal, Taku Sato,
Wieslawa Sikora, Noriki Terada, Robert Von Dreele, Andrew Wills, Oksana
Zaharko

26th Congress and General Assembly of the International Union of
Crystallography
22-29 August 2023, Melbourne, Australia
IUCr 2023 in Melbourne Australia – Microsymposia and Keynote sessions
related to Magnetism and Magnetic Structures (dates/times, session numbers,
and invited speakers will be released later).

*Topological textures in frustrated magnetic materials Keynote
lecture: Oksana Zaharko*
*Magnetic symmetry and its applications*
*Methods for the determination and analysis of magnetic structures for
powders and single crystals*
*Diffuse scattering analysis of short range crystal and magnetic order*
*Magnetic order in aperiodic systems*
*Crystal and magnetic structures of novel perovskites*
*New phenomena and applications in molecular magnets*
*Van der Waals magnetism in powders and single crystals*
*In memoriam of Igor Dzyaloshinskii and Sergey V. Maleyev: antisymmetric
exchange, magnetic chirality, from helimagnets to topological spin textures*
*Magnetism in topological materials*
*Geometrically-frustrated magnetism*
*Teaching crystallographic symmetry for Materials Science*
*Magnetic structure at the nanoscale*
*Quantum crystallography challenges and opportunities for magnetic
materials*
*Functionality from broken inversion symmetry*
*Polarized neutrons - future directions*
*Using high-pressure diffraction to design and understand functionality*
__
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
 +33.476.98.41.68
http://www.NeutronOptics.com/hewat

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How to unsubscribe from the list

[Alan W Hewat]

At the end of each post you are told to send commands to lists...@ill.fr A
command such as HELP is sent in the title of the email. This will return a
list of other commands such as:
UNSubscribe Rietveld_L 

 is only needed if your current email is not the one used to
subscribe to the list.

Please unsubscribe dead email addresses using  Dead addresses
generate bounce overhead on the server.

Alan

Dr Alan Hewat, NeutronOptics
Grenoble, FRANCE (from phone)
alan.he...@neutronoptics.com
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat
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Re: Introduction of non-structural peaks in Fullprof

[Alan W Hewat]

OK Magnus, I see your point. But making a background file is not very work
intensive, even for lots of samples. It's just clicking on points on a
computer plot, and if its diffuse/disorder scattering the background will
only vary slowly. If you only have a couple of extra peaks, you can also
exclude their range from your refinement.

Good luck with your analysis. Alan

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

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++

Re: Introduction of non-structural peaks in Fullprof

[Alan W Hewat]

IMHO, it's not a good idea to introduce independent peaks with refinable
positions, intensities, shapes and other parameters, simply to reduce your
R-factor or save time. You risk reducing the confidence you can have in
your structural parameters.

That is why Rietveld defined the background rather than refined it. Take
time to produce clean samples, more time to understand unexpected features
that are "not of interest", and even more time to measure and define the
background with a minimum of extra parameters. Computer programs should not
be sausage machines.

Alan

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


On Mon, 25 Apr 2022, 11:20 Magnus Sørby,  wrote:

> Hi,
>
>
>
> I’m playing with Fullprof again for the first time in many years since
> I’ve changed employer and lost my access to Topas.
>
>
>
> Is it possible to introduce independent peaks (i.e. peaks whose positions
> are not determined by a unit cell) with refinable positions, intensities
> and shapes in Fullprof? I’ve found this possibility very useful in Topas
> for dealing with features in the datasets that are not of interest and not
> possible to possible to describe with a crystalline phase e.g. diffuse
> scattering from an amorphous component.
>
>
>
> I’m aware of the option to include a self-defined background (.bac file)
> with refinable scale, but this is time-consuming workaround.
>
>
>
> Best regards,
>
> Magnus
>
>
>
> 
>
> Magnus H. Sørby, PhD
>
> Senior Scientist  - Materials Science and Analytical Chemistry
>
> Cenate AS
>
> Norway
>
>
> ++
> Please do NOT attach files to the whole list  >
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> text
> The Rietveld_L list archive is on
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> ++
>
>
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++

Re: NIST SRM656 Analysis

[Alan W Hewat]

Thanks Mathew, for the summary of the replies you received off-list.

Just a remark to those who reply off-list. The purpose of the Rietveld list
is to facilitate discussion. That can't happen if the conversation is
off-list.

Alan

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


On Wed, 13 Apr 2022, 07:01 Matthew Rowles,  wrote:

> Hi all
>
> Thanks to those that have replied off-list.
>
> I've managed to jiggle things around and get various answers. If you want
> an answer between -14 and +6 wt% amorphous, I can make it happen. I can
> either use charged atoms or not, or use thermal parameters or not.
> Combining those between the corundum and Si3N4, you get the following:
>
>
> [image: image.png]
> This is using the scattering factors defined with 11 gaussians.
>
> If you use the ones defined by 9 gaussians, you get
> [image: image.png]
>
> The structures I used are below. In the certificate for 656, the
> structures are referenced, but those structures have no thermal parameters.
> Does anyone know what was used in the NIST determination?
>
>
>
> phase_name "Aluminium_oxide_alpha_10425_icsd"
> Hexagonal( 4.759355, 12.99231)
> space_group "R -3 c H"
> site Al1 num_posns  12 x 0  y 0 z 0.14772 occ Al+3 1. beq  0.318
> site O1  num_posns  18 x 0.3064 y 0 z 0.25occ O-2  1. beq  0.334
>
> phase_name "ALPHA_Marchand_ICSD_26191"
> Hexagonal( 7.75411, 5.62034)
> space_group "P31c" 'atom positions from Marchand. Thermals from ICSD 77811
> site Si1 num_posns  6 x 0.0806 y 0.5095 z 0.3020 occ Si+4 1   beq 0.25
> site Si2 num_posns  6 x 0.1675 y 0.2560 z 0.0070 occ Si+4 1   beq 0.29
> site N1  num_posns  2 x 0  y 0  z 0  occ N1.  beq 0.88
> site N2  num_posns  2 x =1/3;  y =2/3;  z 0.3500 occ N1.  beq 0.46
> site N3  num_posns  6 x 0.0390 y 0.3860 z 0.0310 occ N1.  beq 1.06
> site N4  num_posns  6 x 0.3190 y 0.3210 z 0.2660 occ N1.  beq 0.17
>
> phase_name "BETA_Billy_ICSD_35566"
> Hexagonal( 7.60633, 2.90778)
> space_group "P 63/m" ' structure from Billy, thermals from ICSD 170004
> site Si1 num_posns  6 x 0.2323 y 0.4096 z 0.25 occ Si+4   1  beq 0.231
> site N1  num_posns  2 x =1/3;  y =2/3;  z 0.25 occ N  1  beq 0.326
> site N2  num_posns  6 x 0.3337 y 0.0323 z 0.25 occ N  1  beq 0.314
>
>
>
>
>
>
> On Tue, 12 Apr 2022 at 17:13, Matthew Rowles  wrote:
>
>> Hi all
>>
>> I've collected some more data, and am still getting spurious results, and
>> by spurious, I mean -5 wt% amorphous in SRM-alpha-656 when quantified by
>> the external method against SRM 676a.
>>
>> We had some SRM-656alpha (couldn't find any of the beta) stored in a
>> drying oven, and some SRM676a stored in a cupboard. I collected some data
>> using a D8 with Ni-filtered Cu and a lynx-eye detector (0.25° fixed
>> divergence, 250 mm radius, 2x2.5° sollers). The patterns were collected
>> consecutively (using the same program), with a single peak from SRM1976 (b,
>> I think), acting as an intensity calibrant (the intensity didn't
>> appreciably change), collected before, after, and between.
>>
>> Does anybody want to have a look at the data and see what I'm doing
>> wrong? Data available at:
>>
>> https://raw.githubusercontent.com/rowlesmr/pdCIFplotter/changing-str-to-float-conversion/data/row_Cu_676a.xy
>>
>>
>> https://raw.githubusercontent.com/rowlesmr/pdCIFplotter/changing-str-to-float-conversion/data/row_Cu_al656.xy
>>
>>
>> Thanks
>>
>> Matthew
>>
>>
>>
>>
>>
>> On Wed, 16 Mar 2022 at 21:13, Matthew Rowles  wrote:
>>
>>> Hi List People
>>>
>>> Do any of you use NIST SRM656 in your quantitative analysis quality
>>> control?
>>>
>>> I've recently started at a new lab, and am finding it impossible to make
>>> a physically realistic model (in Topas) that gives results anywhere near
>>> correct (or at least, close to the certificate values).
>>>
>>> As an example, using the external std approach with SRM676, I've managed
>>> to calculate there is -11 wt% amorphous in the beta-656 standard.
>>>
>>> I've tried using the silicon nitride structures given in the SRM
>>> certificate, but the papers and the ICSD entries don't list any thermal
>>> parameters.
>>>
>>> I can get the same results as given on the certificate using a siroquant
>>> model, but I don't know the provenance of the HKL files used in the
>>> analysis.
>>>
>>>
>>> Thanks in advance
>>>
>>>
>>> Matthew Rowles
>>>
>> ++
> 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 

Re: Checkcell or similar

[Alan W Hewat]

Thanks Matteo.
When people reply to questions, please could they post to the whole list,
not just to the person who asks. Matteo's question and Mathew's answer are
of general interest.
Alan


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


On Fri, 18 Feb 2022, 10:21 Bianchini, Matteo (INT), <
matteo.bianch...@kit.edu> wrote:

> Dear Alan,
>
> here is the link that works, courtesy of Matthew Suchomel:
>
> http://www.cristal.org/DU-SDPD/programmes/
>
>
>
> I will reach out to Jean Laugier!
>
>
>
> Thanks again
>
>
>
> Matteo
>
>
>
> *From:* Alan W Hewat 
> *Sent:* Friday, February 18, 2022 10:15 AM
> *To:* Bianchini, Matteo (INT) 
> *Cc:* fil...@ill.fr; rietveld_l@ill.fr
> *Subject:* Re: Checkcell or similar
>
>
>
> Dear Matteo.
>
> Please could you post the link that works for CHEKCELL. The reason the
> links you posted don't work is not because you are in Germany:-) but
> because Lachlan Cranswick, who maintained them, died tragically. And the
> reason that there is no later version is because the author retired and
> left Grenoble. Perhaps you could write to him at ,
> tell him how much you appreciate CHEKCELL, and ask if he would release the
> source code so that it can be updated.
>
> Regards Alan
>
> 
> Dr Alan Hewat, NeutronOptics
> Grenoble, FRANCE (from phone)
> alan.he...@neutronoptics.com
> +33.476984168 VAT:FR79499450856
> http://NeutronOptics.com/hewat
> ___
>
>
>
>
> On Fri, 18 Feb 2022, 09:01 Bianchini, Matteo (INT), <
> matteo.bianch...@kit.edu> wrote:
>
> Dear all
> Thanks for the many replies and suggestions.
>
> I had checked the links at ccp14, none of which works for me (which is why
> I specified I am in Germany :) )
> UK - http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/
> Canada - http://ccp14.sims.nrc.ca/ccp/web-mirrors/lmgp-laugier-bochu/
> Australia -
> ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/lmgp-laugier-bochu/
>
> Matthew’s link works! Thanks! It seems it is the same version of chekcell
> I have. So nothing newer seems to exist. It’s a pity.
> I use FullProf a lot, but I don’t think it has something graphical like I
> am looking for. Fox too is very nice, but same issue, tests the space
> groups but does not let you “play” with them and the related extinctions.
>
> I Will keep looking at other softwares, like Jana, see what I find.
>
> Thank you all
>
> Matteo
>
>
>
> --
> Dr. Matteo Bianchini
> BASF scientist - Lab Team Leader
> Battery and Electrochemistry Lab - Karlsruhe Institute of Technology
> Email: matteo.bianch...@basf.com / matteo.bianch...@kit.edu
> Office Phone: +49 621 60 44852 (BASF) / +49 721 608 26415 (KIT)
> Mobile: +49 170 5644113 Personal: +49 176 74710480
> --
>
> *Da:* Alan W Hewat 
> *Inviato:* giovedì 17 febbraio 2022 19:57:19
> *A:* fil...@ill.fr
> *Cc:* Bianchini, Matteo (INT)
> *Oggetto:* Re: Checkcell or similar
>
>
>
> Thanks Alain.
>
>
>
> I also sent my email to Juan. Perhaps FullProf is a bit more than Matteo
> needs for teaching. Your own interactive applications on
>
>
> https://www.ill.eu/users/support-labs-infrastructure/software-scientific-tools
>
>
> are more appropriate for that.
>
>
>
> There used to be more web based visual crystallography apps, but changing
> technology and rivalry has been the death of many, such as those based on
> Java.
>
>
>
> Bon courage in finding alternatives.
>
>
>
> Regards Alan
>
> 
> Dr Alan Hewat, NeutronOptics
> Grenoble, FRANCE (from phone)
> alan.he...@neutronoptics.com
> +33.476984168 VAT:FR79499450856
> http://NeutronOptics.com/hewat
> ___
>
>
>
>
> On Thu, 17 Feb 2022, 18:32 filhol,  wrote:
>
> Hi Matteo and Alan,
>
>
>
> I never used CheckCell but I think that Jaen Laugier is stil reachable at <
> jean.laug...@free.fr>.
>
> CheckCell was probably developed with an 20 or 30 years old version of
> Delphi Pascal. If you can obtain the source code I have no idea if it would
> be easy to recompile it with a modern version of Delphi Pascal.
>
>
>
> May be the FullProf application of Juan Rodriguez-Carvajal <
> rodriguez-carva...@ill.fr> offers a suitable equivalent.
>
>
>
> All the best

Re: Checkcell or similar

[Alan W Hewat]

Dear Matteo.
Please could you post the link that works for CHEKCELL. The reason the
links you posted don't work is not because you are in Germany:-) but
because Lachlan Cranswick, who maintained them, died tragically. And the
reason that there is no later version is because the author retired and
left Grenoble. Perhaps you could write to him at ,
tell him how much you appreciate CHEKCELL, and ask if he would release the
source code so that it can be updated.
Regards Alan

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


On Fri, 18 Feb 2022, 09:01 Bianchini, Matteo (INT), <
matteo.bianch...@kit.edu> wrote:

> Dear all
> Thanks for the many replies and suggestions.
>
> I had checked the links at ccp14, none of which works for me (which is why
> I specified I am in Germany :) )
> UK - http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/
> Canada - http://ccp14.sims.nrc.ca/ccp/web-mirrors/lmgp-laugier-bochu/
> Australia -
> ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/lmgp-laugier-bochu/
>
> Matthew’s link works! Thanks! It seems it is the same version of chekcell
> I have. So nothing newer seems to exist. It’s a pity.
> I use FullProf a lot, but I don’t think it has something graphical like I
> am looking for. Fox too is very nice, but same issue, tests the space
> groups but does not let you “play” with them and the related extinctions.
>
> I Will keep looking at other softwares, like Jana, see what I find.
>
> Thank you all
>
> Matteo
>
>
>
> --
> Dr. Matteo Bianchini
> BASF scientist - Lab Team Leader
> Battery and Electrochemistry Lab - Karlsruhe Institute of Technology
> Email: matteo.bianch...@basf.com / matteo.bianch...@kit.edu
> Office Phone: +49 621 60 44852 (BASF) / +49 721 608 26415 (KIT)
> Mobile: +49 170 5644113 Personal: +49 176 74710480
> --
> *Da:* Alan W Hewat 
> *Inviato:* giovedì 17 febbraio 2022 19:57:19
> *A:* fil...@ill.fr
> *Cc:* Bianchini, Matteo (INT)
> *Oggetto:* Re: Checkcell or similar
>
> Thanks Alain.
>
> I also sent my email to Juan. Perhaps FullProf is a bit more than Matteo
> needs for teaching. Your own interactive applications on
>
> https://www.ill.eu/users/support-labs-infrastructure/software-scientific-tools
>
> are more appropriate for that.
>
> There used to be more web based visual crystallography apps, but changing
> technology and rivalry has been the death of many, such as those based on
> Java.
>
> Bon courage in finding alternatives.
>
> Regards Alan
> 
> Dr Alan Hewat, NeutronOptics
> Grenoble, FRANCE (from phone)
> alan.he...@neutronoptics.com
> +33.476984168 VAT:FR79499450856
> http://NeutronOptics.com/hewat
> ___
>
>
> On Thu, 17 Feb 2022, 18:32 filhol,  wrote:
>
>> Hi Matteo and Alan,
>>
>> I never used CheckCell but I think that Jaen Laugier is stil reachable at
>> .
>> CheckCell was probably developed with an 20 or 30 years old version of
>> Delphi Pascal. If you can obtain the source code I have no idea if it would
>> be easy to recompile it with a modern version of Delphi Pascal.
>>
>> May be the FullProf application of Juan Rodriguez-Carvajal <
>> rodriguez-carva...@ill.fr> offers a suitable equivalent.
>>
>> All the best
>>
>> Alain
>>
>>
>>
>>
>> On 17 Feb 2022, at 18:06, Alan W Hewat 
>> wrote:
>>
>> Hi Matteo.
>>
>> Do you mean the old CHEKCELL
>> http://ccp14.cryst.bbk.ac.uk/tutorial/lmgp/chekcellb.htm
>> I am copying this to colleagues who may be able to help you.
>>
>> Regards Alan
>> 
>> 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 Thu, 17 Feb 2022, 15:24 Bianchini, Matteo (INT), <
>> matteo.bianch...@kit.edu> wrote:Dear colleagues,
>>
>>>
>> I used in the past the checkcell program.
>>
>> I have a version more than 10 years old, and cannot find online a more
>> recent one (or any site to actually download any version of the program
>> from Germany).
>>
>>  - Does anyone know if a recent version exist, and wh

Re: Checkcell or similar

[Alan W Hewat]

Hi Matteo.

Do you mean the old CHEKCELL
http://ccp14.cryst.bbk.ac.uk/tutorial/lmgp/chekcellb.htm
I am copying this to colleagues who may be able to help you.

Regards Alan

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


On Thu, 17 Feb 2022, 15:24 Bianchini, Matteo (INT), <
matteo.bianch...@kit.edu> wrote:

> Dear colleagues,
>
> I used in the past the checkcell program.
>
> I have a version more than 10 years old, and cannot find online a more
> recent one (or any site to actually download any version of the program
> from Germany).
>
>
>
> - Does anyone know if a recent version exist, and where to find it?
>
> - Does anyone know an alternative software to use ? Note that this is
> mostly for teaching purposes; I know many programs can browse through all
> space groups and help find the best candidates. But I think checkcell had
> the advantage of being graphical, i.e. one could have the students play
> around with the different space groups and see what extinctions would exist
> and whether they would match the experimental data.
>
>
>
> Thanks in advance
>
>
>
> Kind regards
>
>
>
> Matteo
>
>
>
> --
>
> Prof. Dr. Matteo Bianchini
>
> Lehrstuhlinhaber Anorganische Aktivmaterialien für elektrochemische
> Energiespeicher
>
> Fakultät für Biologie, Chemie und Geowissenschaften
>
> Bayerisches Zentrum für Batterietechnik (BayBatt
> )
>
> Universität Bayreuth
>
> Universitätstraße 30 / Gebäude NWI, Raum 2.0.U1.09
>
> D-95447 Bayreuth
>
> Telefon: +49 (0) 921 / 55-4380
>
> E-Mail: matteo.bianch...@uni-bayreuth.de
>
> www.bianchini.uni-bayreuth.de
>
> Twitter: @MBianchini87 
>
>
> ++
> 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/
++

Fwd: 11th Reynolds Cup

[Alan W Hewat]

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


-- Forwarded message -
From: Stephen Hillier 
Date: Thu, 13 Jan 2022, 10:08
Subject: 11th Reynolds Cup
To: rietveld_l-requ...@ill.fr 


Please see below which I was asked to forward by organizers of the 11th
Reynolds Cup, as may be of interest to some subscribers of this list.



Sincerely,

Steve







Dear all,



The 11th biennial Reynolds Cup (2022) for quantitative mineral analysis is
open for registration.

The competition is open to anyone interested in quantitative mineral
analysis, with particular emphasis on clay mineralogy.

Register online at https://www.clays.org/reynolds-cup-2022/





We look forward to your participation !



Rieko Adriaens and Gilles Mertens

Reynolds Cup 11 (2022) organizers

reynoldscu...@qmineral.com








The James Hutton Institute is a Scottish charitable company limited by
guarantee.
Registered in Scotland No. SC374831
Registered Office: The James Hutton Institute, Invergowrie Dundee DD2 5DA.
Charity No. SC041796

++
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++
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