Dear Ed,
Concerning your remark that "use of terms redundancy and multiplicity
to describe the same concept is by itself redundant", one could perhaps say
that redundancy is an abstract property of a dataset, while multiplicity is
a numerical attribute. Redundancy is desirable because if some measurements
turn out to be corrupted, there are spare ones to salvage completeness. In
this form it is an aspect of quality, without being in itself a numerical
entity. That property of redundancy is conferred by high multiplicity of
measurement, which is very much a numerical entity. The two terms are
threfore not redundant, but are made so in practice by the shorthand of
giving the numerical attribute the name of the abstract property it gives
rise to.
Regarding the relation to replication, I can remember Peter Mueller's
book on refinement with SHELX quoting George Sheldrick's point that simply
repeating a measurement is of limited usefulness, because one repeats its
systematic errors, and advocating that what is truly valuable is to make
multiple measurements in conditions such that their systematic errors are
likely to be different. This diversity of conditions gives rise to what he
called "true multiplicity". There is clearly a close affinity between this
concept and that of redundancy viewed as a protection against corrupted
individual measurements.
The essential thing, though, is not the choice of terminology but the
practical decision of abjuring the pernicious mindset alluded to by the
Subject line of this thread :-) .
With best wishes,
Gerard.
--
On Tue, Jun 30, 2020 at 11:19:38AM -0400, Edwin Pozharski wrote:
> Replicate is a good option with its own problems as it can be seen as
> referring to exact copy which multiple measurements clearly aren't. It does
> have an advantage of being the word used by non-crystallographers though.
>
> As a lame attempt at joke, use of terms redundancy and multiplicity to
> describe the same concept is by itself redundant.
>
> On Mon, Jun 29, 2020, 7:21 PM Bernhard Rupp <hofkristall...@gmail.com>
> wrote:
>
> > Ah…the rise of the replicants …
> >
> >
> >
> > https://www.youtube.com/watch?v=yWPyRSURYFQ
> >
> >
> >
> > …and don’t forget the and the Voight-Kampff Test results in Table 1.
> >
> >
> >
> > Best, BR
> >
> >
> >
> > *From:* Pierre Rizkallah <rizkall...@cardiff.ac.uk>
> > *Sent:* Monday, June 29, 2020 15:46
> > *To:* b...@hofkristallamt.org; CCP4BB@JISCMAIL.AC.UK
> > *Subject:* RE: [ccp4bb] number of frames to get a full dataset?
> >
> >
> >
> > You’re missing out on a grand opportunity for iconoclasm here. Try out
> > ‘Degree of Replication’ or ‘Average Replication’ or ‘Replicate Frequency’.
> > Any other offerings!
> >
> >
> >
> > P.
> >
> > *******************************************************
> >
> > Dr Pierre Rizkallah, Senior Lecturer Structural Biology
> >
> > Institute of Infection & Immunology, Sir Geraint Evans Building,
> >
> > School of Medicine, Heath Campus, Cardiff, CF14 4XN
> >
> > email: rizkall...@cardiff.ac.uk phone: +44 29 2074 2248
> >
> > http://www.cardiff.ac.uk/people/view/126690-rizkallah-pierre
> >
> >
> >
> > *From:* CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> *On Behalf Of *Bernhard
> > Rupp
> > *Sent:* 29 June 2020 23:36
> > *To:* CCP4BB@JISCMAIL.AC.UK
> > *Subject:* Re: [ccp4bb] number of frames to get a full dataset?
> >
> >
> >
> > I think it is time to escalate that discussion to crystallographic
> > definition purists like Massimo or to a logical consistency proponent like
> > Ian who abhors definitional vacuum 😊
> >
> >
> >
> > Cheers, BR
> >
> >
> >
> > *From:* CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> *On Behalf Of *Andreas
> > Förster
> > *Sent:* Monday, June 29, 2020 15:24
> > *To:* CCP4BB@JISCMAIL.AC.UK
> > *Subject:* Re: [ccp4bb] number of frames to get a full dataset?
> >
> >
> >
> > I like to think that the reflections I carefully measured at high
> > multiplicity are not redundant, which the dictionary on my computer defines
> > as "not or no longer needed or useful; superfluous" and the American
> > Heritage Dictionary as "exceeding what is necessary or natural;
> > superfluous" and "needlessly repetitive; verbose".
> >
> >
> >
> > Please don't use the term Needless repetitivity in your Table 1. It sends
> > the wrong message. Multiplicity is good.
> >
> >
> >
> > All best.
> >
> >
> >
> >
> >
> > Andreas
> >
> >
> >
> >
> >
> >
> >
> > On Tue, Jun 30, 2020 at 12:03 AM James Holton <jmhol...@lbl.gov> wrote:
> >
> > I have found that the use of "redundancy" vs "multiplicity" correlates
> > very well with the speaker's favorite processing software. The Denzo/HKL
> > program scalepack outputs "redundancy", whereas scala/aimless and other
> > more Europe-centric programs output "multiplicity".
> >
> > At least it is not as bad as "intensity", which is so ambiguous as to be
> > almost useless as a word on its own.
> >
> > -James Holton
> > MAD Scientist
> >
> > On 6/24/2020 10:27 AM, Bernhard Rupp wrote:
> >
> > > Oh, and some of us prefer the word 'multiplicity' ;-0
> >
> > Hmmm…maybe not. ‘Multiplicity’ in crystallography is context sensitive,
> > and not uniquely defined. It can refer to
> >
> > 1. the position multiplicity (number of equivalent sites per unit
> > cell, aka Wyckoff-Multiplicity), the only (!) cif use of multiplicity
> > 2. the multiplicity of the reflection, which means the superposition
> > of reflections with the same *d* (mostly powder diffraction)
> > 3. the multiplicity of observations, aka redundancy.
> >
> > While (a) and (b) are clearly defined, (c) is an arbitrary experimental
> > number.
> >
> > How from (a) real space symmetry follows (b) in reciprocal space
> > (including the epsilon zones, another ‘multiplicity’) is explained here
> >
> > https://scripts.iucr.org/cgi-bin/paper?a14080
> > <https://eur03.safelinks.protection.outlook.com/?url=https%3A%2F%2Fscripts.iucr.org%2Fcgi-bin%2Fpaper%3Fa14080&data=02%7C01%7Crizkallahp%40CARDIFF.AC.UK%7C9d4374a0f1514697edbf08d81c7cdfe1%7Cbdb74b3095684856bdbf06759778fcbc%7C1%7C0%7C637290669953538712&sdata=nROKLFzfjRttVaIi8qOBIbY5bB3IGusRudGkb6MX9t0%3D&reserved=0>
> >
> > and also on page 306 in BMC.
> >
> > Too much multiplicity might create duplicity…
> >
> > Cheers, BR
> >
> >
> >
> > Jon Cooper
> >
> >
> >
> > On 23 Jun 2020 22:04, "Peat, Tom (Manufacturing, Parkville)" <
> > tom.p...@csiro.au> wrote:
> >
> > I would just like to point out that for those of us who have worked too
> > many times with P1 or P21 that even 360 degrees will not give you 'super'
> > anomalous differences.
> >
> > I'm not a minimalist when it comes to data- redundancy is a good thing to
> > have.
> >
> > cheers, tom
> >
> >
> >
> > Tom Peat
> > Proteins Group
> > Biomedical Program, CSIRO
> > 343 Royal Parade
> > Parkville, VIC, 3052
> > +613 9662 7304
> > +614 57 539 419
> > tom.p...@csiro.au
> >
> >
> > ------------------------------
> >
> > *From:* CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> on behalf of
> > 00000c2488af9525-dmarc-requ...@jiscmail.ac.uk <
> > 00000c2488af9525-dmarc-requ...@jiscmail.ac.uk>
> > *Sent:* Wednesday, June 24, 2020 1:10 AM
> > *To:* CCP4BB@JISCMAIL.AC.UK <CCP4BB@JISCMAIL.AC.UK>
> > *Subject:* Re: [ccp4bb] number of frames to get a full dataset?
> >
> >
> >
> > Someone told me there is a cubic space group where you can get away with
> > something like 11 degrees of data. It would be interesting if that's
> > correct. These minimum ranges for data collection rely on the crystal being
> > pre-oriented, which is unheard-of these days, although they can help if
> > someone is nagging you to get off the beam line or if your diffraction
> > fades quickly. Going for 180 degrees always makes sense for a well-behaved
> > crystal, or 360 degrees if you want super anomalous differences. Hope this
> > helps a bit.
> >
> > Jon Cooper
> >
> >
> >
> > On 23 Jun 2020 07:29, Andreas Förster <andreas.foers...@dectris.com>
> > wrote:
> >
> > Hi Murpholino,
> >
> >
> >
> > in my opinion (*), the question is neither number of frames nor degrees.
> > The only thing that matters to your crystal is dose. How many photons does
> > your crystal take before it dies? Consequently, the question to ask is How
> > best to use photons. Some people have done exactly that.
> >
> > https://doi.org/10.1107/S2059798319003528
> > <https://eur03.safelinks.protection.outlook.com/?url=https%3A%2F%2Fdoi.org%2F10.1107%2FS2059798319003528&data=02%7C01%7Crizkallahp%40CARDIFF.AC.UK%7C9d4374a0f1514697edbf08d81c7cdfe1%7Cbdb74b3095684856bdbf06759778fcbc%7C1%7C0%7C637290669953538712&sdata=Vu%2BENBwXHmkfXNvN2K7GzRd4W5qZ6BWkTr2xJSBimTk%3D&reserved=0>
> >
> >
> > All best.
> >
> >
> >
> >
> >
> > Andreas
> >
> >
> >
> >
> >
> > (*) Disclaimer: I benefit when you use PILATUS or EIGER - but I want you
> > to use them to your advantage.
> >
> >
> >
> >
> >
> >
> >
> > On Tue, Jun 23, 2020 at 12:04 AM Murpholino Peligro <murpholi...@gmail.com>
> > wrote:
> >
> > Hi.
> > Quick question...
> >
> > I have seen *somewhere* that to get a 'full dataset we need to collect n
> > frames':
> >
> > at least 180 frames if symmetry is X
> >
> > at least 90 frames if symmetry is Y
> >
> > at least 45 frames if symmetry is Z
> >
> > Can somebody point where is *somewhere*?
> >
> >
> >
> > ...also...
> >
> > what other factors can change n... besides symmetry and radiation damage?
> >
> >
> >
> > Thanks
> >
> >
> > ------------------------------
> >
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> >
> >
> >
> > --
> >
> > Andreas Förster, Ph.D.
> >
> > Application Scientist Crystallography, Area Sales Manager Asia & Pacific
> >
> > Phone: +41 56 500 21 00 | Direct: +41 56 500 21 76 | Email:
> > andreas.foers...@dectris.com
> >
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