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 <alan.he...@neutronoptics.com>: > > > 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, <ste...@seidlmayer.de> > 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 , <alberto.martine...@spin.cnr.it> wrote: > >>> > >>>> Dear all, > >>>> > >>>> I'm following this interesting discussion. It seems to me that > sometimes > >>>> there is an improper use of terminology, in particular when we talk > >>>> about "profile refinement"; 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 > >>>> <alan.he...@neutronoptics.com> > >>>> Send commands to <lists...@ill.fr> eg: HELP as the subject with no > body > >>>> text > >>>> The Rietveld_L list archive is on > >>>> http://www.mail-archive.com/rietveld_l@ill.fr/ > >>>> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > >>>> > >>>> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > >>> Please do NOT attach files to the whole list > <alan.he...@neutronoptics.com > >>> > > >>> Send commands to <lists...@ill.fr> eg: HELP as the subject with no > body > >>> text > >>> The Rietveld_L list archive is on > >>> http://www.mail-archive.com/rietveld_l@ill.fr/ > >>> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > >>> > >>> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > >> Please do NOT attach files to the whole list > <alan.he...@neutronoptics.com > >> > > >> Send commands to <lists...@ill.fr> eg: HELP as the subject with no body > >> text > >> The Rietveld_L list archive is on > >> http://www.mail-archive.com/rietveld_l@ill.fr/ > >> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > >> > >> > > > -- > TU Bergakademie Freiberg > Dr. R. Kleeberg > Mineralogisches Labor > Brennhausgasse 14 > D-09596 Freiberg > > Tel. ++49 (0) 3731-39-3244 > Fax. ++49 (0) 3731-39-3129 > > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > Please do NOT attach files to the whole list <alan.he...@neutronoptics.com > > > Send commands to <lists...@ill.fr> eg: HELP as the subject with no body > text > The Rietveld_L list archive is on > http://www.mail-archive.com/rietveld_l@ill.fr/ > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > > -- ______________________________________________ Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE <alan.he...@neutronoptics.com> +33.476.98.41.68 http://www.NeutronOptics.com/hewat <http://www.neutronoptics.com/hewat> ______________________________________________
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