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
########################################################################
To unsubscribe from the CCP4BB list, click the following link:
https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1
<https://urldefense.proofpoint.com/v2/url?u=https-3A__www.jiscmail.ac.uk_cgi-2Dbin_WA-2DJISC.exe-3FSUBED1-3DCCP4BB-26A-3D1&d=DwQFaQ&c=Dbf9zoswcQ-CRvvI7VX5j3HvibIuT3ZiarcKl5qtMPo&r=HK-CY_tL8CLLA93vdywyu3qI70R4H8oHzZyRHMQu1AQ&m=vb2CFOGKla49hE2sbHAt6LCUz63K7uis9PmSUxUgMcM&s=aGhwDJW1Tz5Uv5JNfNgM0GK130Iyy3LfbUxrB8T_uo0&e=>
This message was issued to members of
www.jiscmail.ac.uk/CCP4BB
<https://urldefense.proofpoint.com/v2/url?u=http-3A__www.jiscmail.ac.uk_CCP4BB&d=DwQFaQ&c=Dbf9zoswcQ-CRvvI7VX5j3HvibIuT3ZiarcKl5qtMPo&r=HK-CY_tL8CLLA93vdywyu3qI70R4H8oHzZyRHMQu1AQ&m=vb2CFOGKla49hE2sbHAt6LCUz63K7uis9PmSUxUgMcM&s=XxFj75JTvy4wp52qIe1FqQsa7--uLknEz4dPWcvffP0&e=>,
a mailing list hosted by www.jiscmail.ac.uk
<https://urldefense.proofpoint.com/v2/url?u=http-3A__www.jiscmail.ac.uk&d=DwQFaQ&c=Dbf9zoswcQ-CRvvI7VX5j3HvibIuT3ZiarcKl5qtMPo&r=HK-CY_tL8CLLA93vdywyu3qI70R4H8oHzZyRHMQu1AQ&m=vb2CFOGKla49hE2sbHAt6LCUz63K7uis9PmSUxUgMcM&s=9E0X2NSQ08FgQv_wzJVxbzs5lsC4iLM9PlOGHnQhw6Y&e=>,
terms & conditions are available at
https://www.jiscmail.ac.uk/policyandsecurity/
<https://urldefense.proofpoint.com/v2/url?u=https-3A__www.jiscmail.ac.uk_policyandsecurity_&d=DwQFaQ&c=Dbf9zoswcQ-CRvvI7VX5j3HvibIuT3ZiarcKl5qtMPo&r=HK-CY_tL8CLLA93vdywyu3qI70R4H8oHzZyRHMQu1AQ&m=vb2CFOGKla49hE2sbHAt6LCUz63K7uis9PmSUxUgMcM&s=tQo38qgGTFaUn_RZb-ZF04Kjn2Gh2oJr1aNHHE-ELRw&e=>
------------------------------------------------------------------------
To unsubscribe from the CCP4BB list, click the following link:
https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1
<https://urldefense.proofpoint.com/v2/url?u=https-3A__www.jiscmail.ac.uk_cgi-2Dbin_WA-2DJISC.exe-3FSUBED1-3DCCP4BB-26A-3D1&d=DwMFaQ&c=Dbf9zoswcQ-CRvvI7VX5j3HvibIuT3ZiarcKl5qtMPo&r=HK-CY_tL8CLLA93vdywyu3qI70R4H8oHzZyRHMQu1AQ&m=vb2CFOGKla49hE2sbHAt6LCUz63K7uis9PmSUxUgMcM&s=aGhwDJW1Tz5Uv5JNfNgM0GK130Iyy3LfbUxrB8T_uo0&e=>
------------------------------------------------------------------------
To unsubscribe from the CCP4BB list, click the following link:
https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1
<https://urldefense.proofpoint.com/v2/url?u=https-3A__www.jiscmail.ac.uk_cgi-2Dbin_WA-2DJISC.exe-3FSUBED1-3DCCP4BB-26A-3D1&d=DwMFaQ&c=Dbf9zoswcQ-CRvvI7VX5j3HvibIuT3ZiarcKl5qtMPo&r=HK-CY_tL8CLLA93vdywyu3qI70R4H8oHzZyRHMQu1AQ&m=J0zDXf_fmFuuuSdL_f3Rux6-Dkg9g4Myb2J6inlBYOY&s=Ib310E3JW-V0qyXGEQchrvA7HBHF9JKxtpRbxK4HkMo&e=>
------------------------------------------------------------------------
To unsubscribe from the CCP4BB list, click the following link:
https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1
<https://urldefense.proofpoint.com/v2/url?u=https-3A__www.jiscmail.ac.uk_cgi-2Dbin_WA-2DJISC.exe-3FSUBED1-3DCCP4BB-26A-3D1&d=DwMFaQ&c=Dbf9zoswcQ-CRvvI7VX5j3HvibIuT3ZiarcKl5qtMPo&r=HK-CY_tL8CLLA93vdywyu3qI70R4H8oHzZyRHMQu1AQ&m=J0zDXf_fmFuuuSdL_f3Rux6-Dkg9g4Myb2J6inlBYOY&s=Ib310E3JW-V0qyXGEQchrvA7HBHF9JKxtpRbxK4HkMo&e=>
------------------------------------------------------------------------
To unsubscribe from the CCP4BB list, click the following link:
https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1
--
*******************************************************
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
*******************************************************
########################################################################
To unsubscribe from the CCP4BB list, click the following link:
https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1
This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list
hosted by www.jiscmail.ac.uk, terms & conditions are available at
https://www.jiscmail.ac.uk/policyandsecurity/
