Re: Misconduct
On 17/01/2024 09:40, Reinhard Kleeberg wrote: > "Automated mineralogy" Dear Colleagues, It sounds like there crisis for this community? I didn't see anyone mention the AI story that was also in the news: https://www.chemistryworld.com/news/new-analysis-raises-doubts-over-autonomous-labs-materials-discoveries/4018791.article https://chemrxiv.org/engage/chemrxiv/article-details/65957d349138d231611ad8f7 Perhaps there is still a lot of interesting work to be done on methods? With best regards, Jon ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++
Re: Misconduct
Dear Rienhard Yes everything is AI now, and people often prefer that to thinking for themselves. I have nothing against automation as a human aid, but there is a temptation with "black box" software to just click the "Refine Everything" button and copy-paste the results. There is a problem when AI is also responsible for reviewing and publishing this "science" :-) Alan. On Wed, 17 Jan 2024 at 09:37, Reinhard Kleeberg < kleeb...@mineral.tu-freiberg.de> wrote: > Dear Alan, > I agree completely, especially with the evaluation of the "quality" of > the paper triggering the discussion. > > Regarding misleading and capturing terminology in analytical methods, > I have an IMHO more serious, horrible example: > "Automated mineralogy" > https://en.wikipedia.org/wiki/Automated_mineralogy > what is very popular in a big community of geologists and aggressively > advertised, despite of nether any chemometric evaluation by > interlabory tests was published, phase abundances are given to second > to forth decimal digit of mass% and analytical errors resp. esd's are > typically not published. But even here we probably have already lost > the battle for precise terminology and quality of analytics, as people > can present such data and terminology in several journals of applied > geology and mineral processing without any problem. > > Reinhard > > Zitat von Alan W Hewat : > > > Yes Stefan, it is a question of what you are refining and constraining. > > Before Rietveld it was of course known that the positions of the peaks > were > > determined by the unit cell. There were techniques like Search-Match that > > attempted to identify materials by the positions of the peaks. The > history > > of phase analysis is older than Rietveld. The Petten group were not > > interested in QPA, but instead in refining the crystal and magnetic > > structures of specific materials. > > > > If Rietveld had never existed, it is reasonable to assume that QPA would > > still have evolved much as it has today, refining the phase content from > > the whole profile, without trying to refine structures of mixed phases. > > > > And for those who worry about pedantry, "Rietveld Refinement" is just > > shorthand for the "Rietveld (method of) Refinement. It involves the > > refinement of the crystal structure, not Rietveld :-) > > > > Finally Kurt, perhaps as individuals we can't change the world, but if we > > are concerned that people are debasing our scientific techniques, we can > > expose them as Armel did. Or at least we can refuse to co-author such > > papers, and reject them as journal editors. As authors and referees we > can > > correct sloppy use of terminology. This paper is wrong on so many levels, > > apart from the apparent "misconduct" and the incorrect label of Rietveld > > Refinement. > > > > Dr Alan Hewat, NeutronOptics > > Grenoble, FRANCE (from phone) > > alan.he...@neutronoptics.com > > +33.476984168 VAT:FR79499450856 > > http://NeutronOptics.com/hewat > > ___ > > > > > > On Tue, 16 Jan 2024, 15:50 Stefan Seidlmayer, > wrote: > > > >> Dear all, > >> > >> I was following the discussion also with great interest, as terminology > is > >> important to distinguish properly between different items. > >> > >> To my understanding the Rietveld approach was new because it constrained > >> the fitting of a peak list generated "from a structure" with the > refinement > >> of the profile of the peaks themselves. > >> > >> Thus I would have the impression that everytime when we use a > >> constrainement of peak list which is generated from a structure and do > not > >> refine a list of "individual peaks" it is a Rietveld-type refinement. > >> > >> A Profile Refinement is/was in my current understanding, when the > >> peak/reflection position is not constrained by the structure parameters, > >> but can be refined in an arbitrary way, individual for each > peak/reflection. > >> From the positions refined in this way, one could then determine cell > >> parameter etc. But this would require a secondary step. First refine all > >> found peaks/reflection with a common profile. Then determine the lattice > >> parameters from the refined peak positions etc. > >> This is also troublesome as without prior structure "knowledge" it may > and > >> surely is that certain reflection which in fact are overlapping multiple > >> reflections are improperly identified as "one" reflection. > >> This is very the neatness of the Rietveld approach comes into play, as > it > >> generates even overlapping reflections which then generate the total > >> profile by constraining them with the profile parameters. > >> > >> So the main point in differentiation is then in my eyes: > >> Rietveld-Refinement: The use of a structure generated peak list which is > >> constrained with profile parameters. > >> > >> Profile-Refinement: Profile refinement can work on individual peaks with > >> NO structure information at
Re: Misconduct
Dear Alan, I agree completely, especially with the evaluation of the "quality" of the paper triggering the discussion. Regarding misleading and capturing terminology in analytical methods, I have an IMHO more serious, horrible example: "Automated mineralogy" https://en.wikipedia.org/wiki/Automated_mineralogy what is very popular in a big community of geologists and aggressively advertised, despite of nether any chemometric evaluation by interlabory tests was published, phase abundances are given to second to forth decimal digit of mass% and analytical errors resp. esd's are typically not published. But even here we probably have already lost the battle for precise terminology and quality of analytics, as people can present such data and terminology in several journals of applied geology and mineral processing without any problem. Reinhard Zitat von Alan W Hewat : Yes Stefan, it is a question of what you are refining and constraining. Before Rietveld it was of course known that the positions of the peaks were determined by the unit cell. There were techniques like Search-Match that attempted to identify materials by the positions of the peaks. The history of phase analysis is older than Rietveld. The Petten group were not interested in QPA, but instead in refining the crystal and magnetic structures of specific materials. If Rietveld had never existed, it is reasonable to assume that QPA would still have evolved much as it has today, refining the phase content from the whole profile, without trying to refine structures of mixed phases. And for those who worry about pedantry, "Rietveld Refinement" is just shorthand for the "Rietveld (method of) Refinement. It involves the refinement of the crystal structure, not Rietveld :-) Finally Kurt, perhaps as individuals we can't change the world, but if we are concerned that people are debasing our scientific techniques, we can expose them as Armel did. Or at least we can refuse to co-author such papers, and reject them as journal editors. As authors and referees we can correct sloppy use of terminology. This paper is wrong on so many levels, apart from the apparent "misconduct" and the incorrect label of Rietveld Refinement. Dr Alan Hewat, NeutronOptics Grenoble, FRANCE (from phone) alan.he...@neutronoptics.com +33.476984168 VAT:FR79499450856 http://NeutronOptics.com/hewat ___ On Tue, 16 Jan 2024, 15:50 Stefan Seidlmayer, wrote: Dear all, I was following the discussion also with great interest, as terminology is important to distinguish properly between different items. To my understanding the Rietveld approach was new because it constrained the fitting of a peak list generated "from a structure" with the refinement of the profile of the peaks themselves. Thus I would have the impression that everytime when we use a constrainement of peak list which is generated from a structure and do not refine a list of "individual peaks" it is a Rietveld-type refinement. A Profile Refinement is/was in my current understanding, when the peak/reflection position is not constrained by the structure parameters, but can be refined in an arbitrary way, individual for each peak/reflection. From the positions refined in this way, one could then determine cell parameter etc. But this would require a secondary step. First refine all found peaks/reflection with a common profile. Then determine the lattice parameters from the refined peak positions etc. This is also troublesome as without prior structure "knowledge" it may and surely is that certain reflection which in fact are overlapping multiple reflections are improperly identified as "one" reflection. This is very the neatness of the Rietveld approach comes into play, as it generates even overlapping reflections which then generate the total profile by constraining them with the profile parameters. So the main point in differentiation is then in my eyes: Rietveld-Refinement: The use of a structure generated peak list which is constrained with profile parameters. Profile-Refinement: Profile refinement can work on individual peaks with NO structure information at all. Pawley-Refinement then is logically a little bit of a Hybrid, as the reflection list is pre-generated from the structure. But the intensities are just matched to best fit the profile. While in a true Rietveld even the reflection intensities is always generated from the underlying structure model applied in the Rietveld refinement. What do you think of this point of view? Am I overlooking something? Best regards Stefan Seidlmayer Am Di., 16. Jan. 2024 um 15:23 Uhr schrieb Alan W Hewat < alan.he...@neutronoptics.com>: Ha ! When Terry Sabine proposed to call it Rietveld Refinement, I told him that Rietveld was already "refined". Dr Alan Hewat, NeutronOptics Grenoble, FRANCE (from phone) alan.he...@neutronoptics.com +33.476984168
