Dear Dirk,
Aren't you for getting about radiation damage? The n measurements of
the same hkl with the same geometry would not be equivalent, although they
would enable the tracking of radiation damage without the confounding with
absorption effects that comes from considering symmetry-related hkls. I
mentioned that in my second message yesterday.
The notion of "identical" reflections measurements is problematic for
the same reason that Heraclitus wrote (something like) "You cannot step
twice into the same river".
With best wishes,
Gerard.
--
On Wed, Jul 01, 2020 at 10:46:57AM +0200, Dirk Kostrewa wrote:
> Dear Herman,
>
> I think, your MPR proposal is a great idea and would like to second it! And
> I would also like to propose that data processing programs just average
> "identical" reflections measured under the same geometry and count them only
> once (*), so that, in the end, we will get a realistic number of truly
> independent measurements.
>
> Cheers,
>
> Dirk.
>
> (*) I don't see a difference between measuring the same reflection with the
> same geometry n-times and measuring it n-times as long (apart from, maybe,
> catching instabilities in the experimental setup). Just averaging such
> "identical" reflections would simplify the subsequent scaling process with
> equivalent reflections that were measured under different geometry.
>
> On 01.07.20 09:32, Schreuder, Herman /DE wrote:
> >
> > Dear Bernard and other bulletin board members,
> >
> > As Gerard mentioned, current data processing programs and table 1’s do
> > not make this distinction, but of course, you are free to ask the
> > community to introduce it.
> >
> > My proposal to use “measurements per reflections” is not a joke. It
> > exactly describes what is meant by the parameter and it is easily
> > understood even by lay people like journal editors and referees, without
> > the need of lengthy explanations like the ones we have seen in this
> > thread.
> >
> > I really would like to ask you to consider replacing
> > multiplicity/redundancy/abundancy by MPR. At minimum, it may prevent a
> > thread about completeness of data sets to be hijacked by a discussion on
> > whether use the name multiplicity of redundancy for the number of
> > measurements per reflection.
> >
> > My 2 cents,
> >
> > Herman
> >
> > *Von:* CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> *Im Auftrag von
> > *Bernhard Rupp
> > *Gesendet:* Dienstag, 30. Juni 2020 17:50
> > *An:* CCP4BB@JISCMAIL.AC.UK
> > *Betreff:* Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get
> > a full dataset?
> >
> > *EXTERNAL : *Real sender is owner-ccp...@jiscmail.ac.uk
> > <mailto:owner-ccp...@jiscmail.ac.uk>
> >
> > .…but there is a difference whether I measure the same identical hkl
> > over again or ‘preferably in more than one symmetry-equivalent
> > position’, to quote the
> >
> > IUCr. So do we have a MPSR for the same reflection and a MPRR for the
> > related reflections?
> >
> > Cacophonically yours,
> >
> > BR
> >
> > *From:*CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK
> > <mailto:CCP4BB@JISCMAIL.AC.UK>> *On Behalf Of *John R Helliwell
> > *Sent:* Tuesday, June 30, 2020 08:36
> > *To:* CCP4BB@JISCMAIL.AC.UK <mailto:CCP4BB@JISCMAIL.AC.UK>
> > *Subject:* Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get
> > a full dataset?
> >
> > Dear Herman,
> >
> > I think that MPR is a very neat and tidy, excellent, proposal.
> >
> > Moreover it uses the word “measurements”, and we are an experimental
> > based science.
> >
> > I support it.
> >
> > Great.
> >
> > Greetings,
> >
> > John
> >
> > Emeritus Professor John R Helliwell DSc
> >
> > On 30 Jun 2020, at 15:10, Schreuder, Herman /DE
> > <herman.schreu...@sanofi.com <mailto:herman.schreu...@sanofi.com>>
> > wrote:
> >
> >
> >
> > Dear BB,
> >
> > Since there does not seem a generally accepted term for the
> > subject of this discussions, and since even the IUCR scriptures do
> > not give any guidance, I would propose to introduce a completely
> > new term:
> >
> > Measurements per reflection or MPR
> >
> > This term is politically neutral, should adequately describe this
> > particular statistic and is not associated with entrenched
> > traditions at either side of the Atlantic.
> >
> > What do you think?
> >
> > Herman
> >
> > *Von:*CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK
> > <mailto:CCP4BB@JISCMAIL.AC.UK>> *Im Auftrag von *John R Helliwell
> > *Gesendet:* Dienstag, 30. Juni 2020 14:34
> > *An:* CCP4BB@JISCMAIL.AC.UK <mailto:CCP4BB@JISCMAIL.AC.UK>
> > *Betreff:* [EXTERNAL] Re: [ccp4bb] number of frames to get a full
> > dataset?
> >
> > *EXTERNAL : *Real sender is owner-ccp...@jiscmail.ac.uk
> > <mailto:owner-ccp...@jiscmail.ac.uk>
> >
> > Dear Colleagues,
> >
> > In an effort to break this naming deadlock, and with Massimo and
> > Ian not showing up as yet, I checked the IUCr Dictionary.
> >
> > “Redundancy“ and “Multiplicity“ are not listed.
> >
> > The more generic term “Statistical Descriptors“ is though and even
> > offers Recommendations:-
> >
> > http://ww1.iucr.org/iucr-top/comm/cnom/statdes/recomm.html
> >
> > <https://urldefense.proofpoint.com/v2/url?u=http-3A__ww1.iucr.org_iucr-2Dtop_comm_cnom_statdes_recomm.html&d=DwMFaQ&c=Dbf9zoswcQ-CRvvI7VX5j3HvibIuT3ZiarcKl5qtMPo&r=HK-CY_tL8CLLA93vdywyu3qI70R4H8oHzZyRHMQu1AQ&m=vb2CFOGKla49hE2sbHAt6LCUz63K7uis9PmSUxUgMcM&s=-45HByHsLJPmc2KRmPKamiFNf1WFCI51GonllFyIRTE&e=>
> >
> > Point 1, first sentence, fits the various wishes of this thread
> > succinctly, if not in a single word, and even not readily allowing
> > an easy acronym.
> >
> > Greetings,
> >
> > John
> >
> > Emeritus Professor John R Helliwell DSc
> >
> > On 30 Jun 2020, at 13:11, Phil Jeffrey <pjeff...@princeton.edu
> > <mailto:pjeff...@princeton.edu>> wrote:
> >
> > The people that already use multiplicity are going to find
> > reasons why it's the superior naming scheme - although the
> > underlying reason has a lot to do with negative associations
> > with 'redundant', perhaps hightened in the current
> > environment. And conversely redundant works for many others -
> > Graeme's pragmatic defense of multiplicity actually works both
> > ways - any person who takes the trouble to read the stats
> > table, now exiled to Supplementary Data, knows what it means.
> > Surely, then, the only way forward on this almost totally
> > irrelevant discussion is to come up with a universally-loathed
> > nomenclature that pleases nobody, preferably an acronym whose
> > origins will be lost to history and the dusty CCP4 archives
> > (which contain threads similar to this one). I humbly submit:
> >
> > NFDOF: Nearly Futile Data Overcollection Factor ?
> > [*]
> >
> > Or, even better, could we not move on to equally pointless
> > discussions of the inappropriateness of "R-factor" ? I have a
> > long history of rearguard action trying to give stupid
> > acronyms a wider audience, so you're guaranteed to hear from
> > me on this for years.
> >
> > (Personally I'm pining for Gerard Kleywegt to resume his quest
> > for overextended naming rationales, of which ValLigURL is a
> > personal 'favo[u]rite'. But I'm just old-fashioned.)
> >
> > Ironically,
> > Phil Jeffrey
> > Princeton
> >
> > [* I too have collected 540 degrees in P1 to solve a SAD
> > structure, just because I could, hence "nearly"]
> > [** The actual answer to this thread is: history is written by
> > the authors of scaling programs - and I think the Americans
> > are currently losing at this game, thus perilously close to
> > making themselves redundant.]
> >
> > On 6/30/20 4:14 AM, Winter, Graeme (DLSLtd,RAL,LSCI) wrote:
> >
> > Or, we could accept the fact that crystallographers are
> > kinda used to multiplicity of an individual Miller index
> > being different to multiplicity of observations, and in
> > Table 1 know which one you mean? 😉Given that they add new
> > information (at the very least to the scaling model) they
> > are strictly not “redundant”.
> >
> > The amount that anyone outside of methods development
> > cares about the “epsilon” multiplicity of reflections is …
> > negligible?
> >
> > Sorry for chucking pragmatism into a dogmatic debate 😀
> >
> > Cheerio Graeme
> >
> >
> >
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> --
>
> *******************************************************
> Dirk Kostrewa
> Gene Center Munich
> Department of Biochemistry, AG Hopfner
> Ludwig-Maximilians-Universität München
> Feodor-Lynen-Str. 25
> D-81377 Munich
> Germany
> Phone: +49-89-2180-76845
> Fax: +49-89-2180-76998
> E-mail: dirk.kostr...@lmu.de
> WWW: www.genzentrum.lmu.de
> strubio.userweb.mwn.de
> *******************************************************
>
>
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