I agree with Frank.  This thread has been fascinating and educational.  Thanks 
to all.  Ron

On Sat, 22 Jun 2013, Douglas Theobald wrote:

On Jun 22, 2013, at 6:18 PM, Frank von Delft <frank.vonde...@sgc.ox.ac.uk> 
wrote:

A fascinating discussion (I've learnt a lot!);  a quick sanity check, though:

In what scenarios would these improved estimates make a significant difference?

Who knows?  I always think that improved estimates are always a good thing, ignoring 
computational complexity (by "improved" I mean making more accurate physical 
assumptions).  This may all be academic --- estimating Itrue with unphysical negative 
values, and then later correcting w/French-Wilson, may give approximately the same 
answers and make no tangible difference in the models.  But that all seems a bit 
convoluted, ad hoc, and unnecessary, esp. now with the available computational power.  It 
might make a difference.

Or rather:  are there any existing programs (as opposed to vapourware) that 
would benefit significantly?

Cheers
phx



On 22/06/2013 18:04, Douglas Theobald wrote:
Ian, I really do think we are almost saying the same thing.  Let me try to 
clarify.

You say that the Gaussian model is not the "correct" data model, and that the 
Poisson is correct.  I more-or-less agree.  If I were being pedantic (me?) I would say that 
the Poisson is *more* physically realistic than the Gaussian, and more realistic in a very 
important and relevant way --- but in truth the Poisson model does not account for other 
physical sources of error that arise from real crystals and real detectors, such as dark 
noise and read noise (that's why I would prefer a gamma distribution).  I also agree that 
for x>10 the Gaussian is a good approximation to the Poisson.  I basically agree with 
every point you make about the Poisson vs the Gaussian, except for the following.

The Iobs=Ispot-Iback equation cannot be derived from a Poisson assumption, except as 
an approximation when  Ispot > Iback.  It *can* be derived from the Gaussian 
assumption (and in fact I think that is probably the *only* justification it has).   
It is true that the difference between two Poissons can be negative.  It is also true 
that for moderate # of counts, the Gaussian is a good approximation to the Poisson.  
But we are trying to estimate Itrue, and both of those points are irrelevant to 
estimating Itrue when Ispot < Iback.  Contrary to your assertion, we are not 
concerned with differences of Poissonians, only sums.  Here is why:

In the Poisson model you outline, Ispot is the sum of two Poisson variables, 
Iback and Iobs.  That means Ispot is also Poisson and can never be negative.  
Again --- the observed data (Ispot) is a *sum*, so that is what we must deal 
with.  The likelihood function for this model is:

L(a) = (a+b)^k exp(-a-b)

where 'k' is the # of counts in Ispot, 'a' is the mean of the Iobs Poisson (i.e., a = 
Itrue), and 'b' is the           mean of the Iback Poisson.  Of course k>=0, and both 
parameters a>0 and b>0.  Our job is to estimate 'a', Itrue.  Given the likelihood 
function above, there is no valid estimate of 'a' that will give a negative value.  For 
example, the ML estimate of 'a' is always non-negative.  Specifically, if we assume 'b' 
is known from background extrapolation, the ML estimate of 'a' is:

a = k-b   if k>b

a = 0   if k<=b

You can verify this visually by plotting the likelihood function (vs 'a' as 
variable) for any combination of k and b you want.  The SD is a bit more 
difficult, but it is approximately (a+b)/sqrt(k), where 'a' is now the ML 
estimate of 'a'.

Note that the ML estimate of 'a', when k>b (Ispot>Iback), is equivalent to 
Ispot-Iback.

Now, to restate:  as an estimate of Itrue, Ispot-Iback cannot be derived from the 
Poisson model.  In contrast, Ispot-Iback *can* be derived from a Gaussian model 
(as the ML and LS estimate of Itrue).  In fact, I'll wager the Gaussian is the 
only reasonable model that gives Ispot-Iback as an estimate of Itrue.  This is why 
I claim that using Ispot-Iback as an estimate of Itrue, even when Ispot<Iback, 
implicitly means you are using a (non-physical) Gaussian model.  Feel free to 
prove me wrong --- can you derive Ispot-Iback, as an estimate of Itrue, from 
anything besides a Gaussian?

Cheers,

Douglas




On Sat, Jun 22, 2013 at 12:06 PM, Ian Tickle <ianj...@gmail.com> wrote:
On 21 June 2013 19:45, Douglas Theobald <dtheob...@brandeis.edu> wrote:

The current way of doing things is summarized by Ed's equation: 
Ispot-Iback=Iobs.  Here Ispot is the # of counts in the spot (the area 
encompassing the predicted reflection), and Iback is # of counts in the 
background (usu. some area around the spot).  Our job is to estimate the true 
intensity Itrue.  Ed and others argue that Iobs is a reasonable estimate of 
Itrue, but I say it isn't because Itrue can never be negative, whereas Iobs can.

Now where does the Ispot-Iback=Iobs equation come from?  It implicitly assumes 
that both Iobs and Iback come from a Gaussian distribution, in which Iobs and 
Iback can have negative values.  Here's the implicit data model:

Ispot = Iobs + Iback

There is an Itrue, to which we add some Gaussian noise and randomly generate an Iobs.  To 
that is added some background noise, Iback, which is also randomly generated from a 
Gaussian with a "true" mean of Ibtrue.  This gives us the Ispot, the measured 
intensity in our spot.  Given this data model, Ispot will also have a Gaussian 
distribution, with mean equal to the sum of Itrue + Ibtrue.  From the properties of 
Gaussians, then, the ML estimate of Itrue will be Ispot-Iback, or Iobs.

Douglas, sorry I still disagree with your model.  Please note that I do 
actually support your position, that Ispot-Iback is not the best estimate of 
Itrue.  I stress that I am not arguing against this conclusion, merely (!) with 
your data model, i.e. you are arriving at the correct conclusion despite using 
the wrong model!  So I think it's worth clearing that up.

First off, I can assure you that there is no assumption, either implicit or 
explicit, that Ispot and Iback come from a Gaussian distribution.  They are both 
essentially measured photon counts (perhaps indirectly), so it is logically 
impossible that they could ever be negative, even with any experimental error you 
can imagine.  The concept of a photon counter counting a negative number of photons 
is simply a logical impossibility (it would be like counting the coins in your 
pocket and coming up with a negative number, even allowing for mistakes in 
counting!).  This immediately rules out the idea that they are Gaussian.  Photon 
counting where the photons appear completely randomly in time (essentially as a 
consequence of the Heisenberg Uncertainly Principle) obeys a Poisson distribution.  
In fact we routinely estimate the standard uncertainties of Ispot & Iback on 
the basis that they are Poissonian, i.e. using var(count) = count.  That is hardly 
a Gaussian assumption for t!
he uncertainty!

Here is the correct data model: there is a true Ispot which is (or is 
proportional to) the diffracted energy from the _sum_ of the Bragg diffraction 
spot and the background under the spot (this is not the same as Iback).  This 
energy ends up as individual photons being counted at the detector (I know 
there's a complication that some detectors are not actually photon counters, 
but the result is the same: you end up with a photon count, or something 
proportional to it).  However photons are indistinguishable (they do not carry 
labels telling us where they came from), so quantum mechanics doesn't even 
allow us to talk about photons coming from different places: all we see are 
indistinguishable photons arriving at the detector and literally being counted. 
 Therefore the estimated Ispot being the total number of photons counted from 
Bragg + background has a Poisson distribution.  There will be some experimental 
error associated with the random-in-time appearance of photons an!
d also instrumental errors (e.g we might simply fail to count some of the 
photons, or we might count extra photons coming from somewhere else), but 
whatever the source of the error there is no way that the measured count of 
photons can ever be negative.

Now obviously we want to estimate the background under the spot but we can't do 
that by looking at the spot itself (because the photons are indistinguishable). 
 So completely independently of the Ispot measurement we look at a nearby 
representative (hopefully!) area where there are no Bragg spots and count that 
also: there is a true Iback associated with this and our estimate of it from 
counting photons.  Again, being a photon count it is also Poissonian and will 
have some experimental error associated with it, but regardless of what the 
error is Iback, like Ispot, can never be negative.

Now we have two Poissonian variables Ispot & Iback and traditionally we perform 
the calculation Iobs = Ispot - Iback (whatever meaning you want to attach to Iobs).  
Provided Ispot and Iback are 'sufficiently' large numbers a Poisson distribution can 
be approximated by a Gaussian with the same mean and standard deviation, but with the 
proviso that the variate of this approximate Gaussian can never be negative.  In fact 
you only need about 10 counts or more in _both_ Ispot and Iback for the approximation 
to be pretty good.  (As an aside, 10 counts used to be a small number, nowadays 
detectors are becoming much more sensitive and the backgrounds are now so low that 
maybe the assumption that typical counts are > 10 is no longer tenable.).  This of 
course means that the difference of 2 approximate Gaussians is also an approximate 
Gaussian, with mean equal to the difference of the means and variance equal to the sum 
of the variances.  Importantly, as a consequence of the exper!
imental errors (including the fact that Iback is probably not an accurate 
estimate of the background in Ispot), this Gaussian _can_ have negative values 
of the variate.  F-W indeed makes the explicit assumption that Ispot - Iback is 
Gaussian and therefore can be negative.

Your observation that the sum of 2 (or indeed any number of) Poissons is also 
Poissonian is of course completely correct (we can arbitrarily separate the 
photons into any number of groups each of which is Poissonian, and then adding 
the groups together at the end must give exactly the same result as having kept 
the photons in a single group).  However this point is irrelevant to the 
present discussion: we are not concerned with sums of Poissonians, only 
differences.

Your previous statement that "the case when Iback>Ispot, where the Gaussian approximation to the 
Poisson no longer holds" is not correct.  The Gaussian approximation to the Poisson holds regardless 
of whether or not Iback > Ispot: the only assumption is that _both_ Ispot and Iback are 
"sufficiently large".

My point about integrated intensities being required for estimating the Wilson 
distribution parameter in order to correct the intensities using F-W was that it's 
easy to iterate inside a single program.  It's much harder to iterate when it has 
to be done over several programs (in this case the integration program, the 
sorting/scaling/outlier rejection/merging program and the I->F conversion 
program), since not all the information required may be available at the same time 
(this is essentially Phil's point).  Also dealing with non-Gaussian values that 
would be generated by your algorithm in the outlier rejection/merging program will 
be tricky, and probably would require a radical overhaul of that program (a point 
I made previously).

Sorry this got so long, but I felt it was important that you start out with the 
correct data model!

Cheers

-- Ian



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