Re: [Ifeffit] Two analysts, one spectrum, similar outcome?

[Matthew Marcus]

Dear Carlo.  Regarding yours of Tue, 13 Aug 2019 21:59:18 -0500 (CDT):

The way I like to put it is that EXAFS works best if you already know most of 
the answer.  You need to have a specific question,
such as 'is there antisite disorder?' or 'Are there edge-sharing octahedra?', 
or 'Which of three structures does this most resemble?'.

I love the idea of blind analysis comparison.

Sincerely,
   Matthew Marcus


The answer you get will depend somewhat on the assumptions you make.  if you 
are truly provided with data and no other information about the sample, then 
the job is challenging.  If you know something about the sample that can help 
you start in a particular direction then the two analyses have a better chance 
of converging but it still depends on how you decide to approach the structural 
model.

You also need to think about what question you are trying to answer.  If you 
have a specific goal in mind, then you may choose a different model than the 
individual who is seeking the answer to a different question.

The most likely way to approach this problem is to both have the same 
background information about the sample(s) and to mutually determine what 
question you are trying to answer.

Cheers,

Carlo


On Tue, 13 Aug 2019, Mike Massey wrote:


I'm the dumb one. But it's an interesting question, and gets perhaps to the 
heart of the issue: to what extent does the smartness of the analyst, or their 
experience, or the fitting procedures used, or a butterfly flapping its wings 
in Micronesia, impact the results?

For the sake of argument, can two equally smart and experienced analysts 
working on fitting the same EXAFS spectra be expected to reach similar 
conclusions? I guess we'll find out.

Another colleague once said something like, "EXAFS is great: you publish a paper, 
then later you publish another paper re-analyzing the same data." Of course, he's a 
strictly computational guy, so I'm not sure he necessarily has standing to 
criticize...(Good-natured sarcasm font...)




On Aug 13, 2019, at 6:43 PM, Anatoly Frenkel  
wrote:

Are they equally smart?

Anatoly


On Aug 13, 2019, at 9:39 PM, Mike Massey  wrote:

Hi Everyone,


I'm curious, has anyone ever tried turning two analysts loose on the same 
unknown EXAFS spectrum to see if their fits come out with similar conclusions? 
If you have tried it, how did it work out? Were the conclusions indeed similar? 
If not, why not, and what did you end up doing about it?

I was talking with a colleague today about our plans for data analysis, and we 
settled on this approach (since there are two interested parties willing to try 
to fit a series of unknown EXAFS datasets).

The hope is, of course, that the two analysts will independently reach similar 
conclusions with similar fits and structural models, but to my mind that 
outcome is by no means guaranteed. Given the (presumably) wide variation in 
fitting customs and procedures, I can envision a scenario in which there are 
major differences.

This got me wondering, "Has anyone tried this?" So I thought I'd ask.


Your thoughts and experiences would be welcome. Thanks!



Mike Massey
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Re: [Ifeffit] Two analysts, one spectrum, similar outcome?

[Mike Massey]

This is a great example, Scott! Thanks for sharing your experience. Hopefully 
ours will be similarly positive and the results will be in the ballpark of each 
other. It's at least comforting to know there's a chance.



Mike





> On Aug 13, 2019, at 8:18 PM, Scott Calvin  wrote:
> 
> Yes, I did.
> 
> I set up a double-blind experiment with mixtures of various iron standards 
> and an “unknown” iron-containing compound. This was years ago, so I may have 
> a few details wrong, but it will get the gist:
> 
>  I used undergraduates to make the mixtures with random amounts of random 
> selections of the standards. An undergraduate also ordered the “unknown” 
> compound. 
> 
> We then measured the spectra, along with the spectra of the pure standards 
> (but not the pure “unknown”). The spectra were measured at somewhat different 
> temperatures so that simple linear combination analysis would be of limited 
> use. Three of us then attempted analysis independently: myself, one of my 
> most advanced undergraduates (who did not participate in the preparation of 
> the samples), and a high school student with roughly two weeks training in 
> analysis. We attempted to find what compounds were present, how much of each, 
> and, in the case of the unknown compound, as much as we could suss out 
> structurally.
> 
> The results were that we all did OK, but my analyses were the most accurate, 
> the advanced undergraduate less so, and the high school student the least 
> (but still generally in the ballpark).
> 
> It was satisfying to know that different analysts could find similar results, 
> that those results reflected reality, and that those with greater expertise 
> did achieve more accurate results.
> 
> If I recall correctly, I didn’t publish because the undergraduate who 
> prepared the pure standards did a lousy job (pinholes, etc.), which distorted 
> our measurement of the standards enough to make it more difficult to evaluate 
> our analyses. Still, it showed things work in principle.
> 
> The data, including a remeasured set of standards, is still available as the 
> EXAFS Divination Set.
> 
> Best,
> 
> Scott Calvin
> Lehman College of the City University of New York
> 
>> On Tue, Aug 13, 2019 at 9:41 PM Mike Massey  wrote:
>> Hi Everyone,
>> 
>> 
>> I'm curious, has anyone ever tried turning two analysts loose on the same 
>> unknown EXAFS spectrum to see if their fits come out with similar 
>> conclusions? If you have tried it, how did it work out? Were the conclusions 
>> indeed similar? If not, why not, and what did you end up doing about it?
>> 
>> I was talking with a colleague today about our plans for data analysis, and 
>> we settled on this approach (since there are two interested parties willing 
>> to try to fit a series of unknown EXAFS datasets).
>> 
>> The hope is, of course, that the two analysts will independently reach 
>> similar conclusions with similar fits and structural models, but to my mind 
>> that outcome is by no means guaranteed. Given the (presumably) wide 
>> variation in fitting customs and procedures, I can envision a scenario in 
>> which there are major differences.
>> 
>> This got me wondering, "Has anyone tried this?" So I thought I'd ask.
>> 
>> 
>> Your thoughts and experiences would be welcome. Thanks!
>> 
>> 
>> 
>> Mike Massey
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Re: [Ifeffit] Two analysts, one spectrum, similar outcome?

[Carlo Segre]

Hi Mike:

What I mean by "what question you are trying to answer" is that if you are 
interested in a specific fitting parameter, you might wish to make some 
assumptions and put constraints on other parameters so that you can 
extract the trend that you are interested in.


Carlo


On Tue, 13 Aug 2019, Mike Massey wrote:


It is true that we both have background information regarding the samples, and 
similar goals in terms of the questions we are looking to answer.

"You also need to think about what question you are trying to answer.  If you have a 
specific goal in mind, then you may choose a different model than the individual who is 
seeking the answer to a different question."

This is, somewhat, the issue we are grappling with. A reasonable EXAFS fit is one 
interpretation of the data, but we are trying to find a way to deal with the problem of 
seeing what one wants to see in EXAFS data. To me, it's a bit of a problem, anyway. A 
version of "confirmation bias," I suppose.

The hope is that, if two of us independently reach a similar conclusion, we can 
have more confidence in the findings, perhaps?







On Aug 13, 2019, at 7:59 PM, Carlo Segre  wrote:


The answer you get will depend somewhat on the assumptions you make.  if you 
are truly provided with data and no other information about the sample, then 
the job is challenging.  If you know something about the sample that can help 
you start in a particular direction then the two analyses have a better chance 
of converging but it still depends on how you decide to approach the structural 
model.

You also need to think about what question you are trying to answer.  If you 
have a specific goal in mind, then you may choose a different model than the 
individual who is seeking the answer to a different question.

The most likely way to approach this problem is to both have the same 
background information about the sample(s) and to mutually determine what 
question you are trying to answer.

Cheers,

Carlo



On Tue, 13 Aug 2019, Mike Massey wrote:

I'm the dumb one. But it's an interesting question, and gets perhaps to the 
heart of the issue: to what extent does the smartness of the analyst, or their 
experience, or the fitting procedures used, or a butterfly flapping its wings 
in Micronesia, impact the results?

For the sake of argument, can two equally smart and experienced analysts 
working on fitting the same EXAFS spectra be expected to reach similar 
conclusions? I guess we'll find out.

Another colleague once said something like, "EXAFS is great: you publish a paper, 
then later you publish another paper re-analyzing the same data." Of course, he's a 
strictly computational guy, so I'm not sure he necessarily has standing to 
criticize...(Good-natured sarcasm font...)




On Aug 13, 2019, at 6:43 PM, Anatoly Frenkel  
wrote:

Are they equally smart?

Anatoly


On Aug 13, 2019, at 9:39 PM, Mike Massey  wrote:

Hi Everyone,


I'm curious, has anyone ever tried turning two analysts loose on the same 
unknown EXAFS spectrum to see if their fits come out with similar conclusions? 
If you have tried it, how did it work out? Were the conclusions indeed similar? 
If not, why not, and what did you end up doing about it?

I was talking with a colleague today about our plans for data analysis, and we 
settled on this approach (since there are two interested parties willing to try 
to fit a series of unknown EXAFS datasets).

The hope is, of course, that the two analysts will independently reach similar 
conclusions with similar fits and structural models, but to my mind that 
outcome is by no means guaranteed. Given the (presumably) wide variation in 
fitting customs and procedures, I can envision a scenario in which there are 
major differences.

This got me wondering, "Has anyone tried this?" So I thought I'd ask.


Your thoughts and experiences would be welcome. Thanks!



Mike Massey
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--
Carlo U. Segre -- Duchossois Leadership Professor of Physics
Directory, Center for Synchrotron Radiation Research and Instrumentation
Illinois Institute of Technology
Voice: 312.567.3498Fax: 312.567.3494
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Re: [Ifeffit] Two analysts, one spectrum, similar outcome?

[Mike Massey]

It is true that we both have background information regarding the samples, and 
similar goals in terms of the questions we are looking to answer.

"You also need to think about what question you are trying to answer.  If you 
have a specific goal in mind, then you may choose a different model than the 
individual who is seeking the answer to a different question."

This is, somewhat, the issue we are grappling with. A reasonable EXAFS fit is 
one interpretation of the data, but we are trying to find a way to deal with 
the problem of seeing what one wants to see in EXAFS data. To me, it's a bit of 
a problem, anyway. A version of "confirmation bias," I suppose.

The hope is that, if two of us independently reach a similar conclusion, we can 
have more confidence in the findings, perhaps?






> On Aug 13, 2019, at 7:59 PM, Carlo Segre  wrote:
> 
> 
> The answer you get will depend somewhat on the assumptions you make.  if you 
> are truly provided with data and no other information about the sample, then 
> the job is challenging.  If you know something about the sample that can help 
> you start in a particular direction then the two analyses have a better 
> chance of converging but it still depends on how you decide to approach the 
> structural model.
> 
> You also need to think about what question you are trying to answer.  If you 
> have a specific goal in mind, then you may choose a different model than the 
> individual who is seeking the answer to a different question.
> 
> The most likely way to approach this problem is to both have the same 
> background information about the sample(s) and to mutually determine what 
> question you are trying to answer.
> 
> Cheers,
> 
> Carlo
> 
> 
>> On Tue, 13 Aug 2019, Mike Massey wrote:
>> 
>> I'm the dumb one. But it's an interesting question, and gets perhaps to the 
>> heart of the issue: to what extent does the smartness of the analyst, or 
>> their experience, or the fitting procedures used, or a butterfly flapping 
>> its wings in Micronesia, impact the results?
>> 
>> For the sake of argument, can two equally smart and experienced analysts 
>> working on fitting the same EXAFS spectra be expected to reach similar 
>> conclusions? I guess we'll find out.
>> 
>> Another colleague once said something like, "EXAFS is great: you publish a 
>> paper, then later you publish another paper re-analyzing the same data." Of 
>> course, he's a strictly computational guy, so I'm not sure he necessarily 
>> has standing to criticize...(Good-natured sarcasm font...)
>> 
>> 
>> 
>>> On Aug 13, 2019, at 6:43 PM, Anatoly Frenkel 
>>>  wrote:
>>> 
>>> Are they equally smart?
>>> 
>>> Anatoly
>>> 
 On Aug 13, 2019, at 9:39 PM, Mike Massey  wrote:
 
 Hi Everyone,
 
 
 I'm curious, has anyone ever tried turning two analysts loose on the same 
 unknown EXAFS spectrum to see if their fits come out with similar 
 conclusions? If you have tried it, how did it work out? Were the 
 conclusions indeed similar? If not, why not, and what did you end up doing 
 about it?
 
 I was talking with a colleague today about our plans for data analysis, 
 and we settled on this approach (since there are two interested parties 
 willing to try to fit a series of unknown EXAFS datasets).
 
 The hope is, of course, that the two analysts will independently reach 
 similar conclusions with similar fits and structural models, but to my 
 mind that outcome is by no means guaranteed. Given the (presumably) wide 
 variation in fitting customs and procedures, I can envision a scenario in 
 which there are major differences.
 
 This got me wondering, "Has anyone tried this?" So I thought I'd ask.
 
 
 Your thoughts and experiences would be welcome. Thanks!
 
 
 
 Mike Massey
 ___
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 Ifeffit@millenia.cars.aps.anl.gov
 http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
 Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
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>>> ___
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> 
> -- 
> Carlo U. Segre -- Duchossois Leadership Professor of Physics
> Directory, Center for Synchrotron Radiation Research and Instrumentation
> Illinois Institute of Technology
> Voice: 312.567.3498Fax: 312.567.3494
> se...@iit.edu   http://phys.iit.edu/~segre   se...@debian.org
> ___
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> 

Re: [Ifeffit] Two analysts, one spectrum, similar outcome?

[Scott Calvin]

Yes, I did.

I set up a double-blind experiment with mixtures of various iron standards
and an “unknown” iron-containing compound. This was years ago, so I may
have a few details wrong, but it will get the gist:

 I used undergraduates to make the mixtures with random amounts of random
selections of the standards. An undergraduate also ordered the “unknown”
compound.

We then measured the spectra, along with the spectra of the pure standards
(but not the pure “unknown”). The spectra were measured at somewhat
different temperatures so that simple linear combination analysis would be
of limited use. Three of us then attempted analysis independently: myself,
one of my most advanced undergraduates (who did not participate in the
preparation of the samples), and a high school student with roughly two
weeks training in analysis. We attempted to find what compounds were
present, how much of each, and, in the case of the unknown compound, as
much as we could suss out structurally.

The results were that we all did OK, but my analyses were the most
accurate, the advanced undergraduate less so, and the high school student
the least (but still generally in the ballpark).

It was satisfying to know that different analysts could find similar
results, that those results reflected reality, and that those with greater
expertise did achieve more accurate results.

If I recall correctly, I didn’t publish because the undergraduate who
prepared the pure standards did a lousy job (pinholes, etc.), which
distorted our measurement of the standards enough to make it more difficult
to evaluate our analyses. Still, it showed things work in principle.

The data, including a remeasured set of standards, is still available as
the EXAFS Divination Set .

Best,

Scott Calvin
Lehman College of the City University of New York

On Tue, Aug 13, 2019 at 9:41 PM Mike Massey  wrote:

> Hi Everyone,
>
>
> I'm curious, has anyone ever tried turning two analysts loose on the same
> unknown EXAFS spectrum to see if their fits come out with similar
> conclusions? If you have tried it, how did it work out? Were the
> conclusions indeed similar? If not, why not, and what did you end up doing
> about it?
>
> I was talking with a colleague today about our plans for data analysis,
> and we settled on this approach (since there are two interested parties
> willing to try to fit a series of unknown EXAFS datasets).
>
> The hope is, of course, that the two analysts will independently reach
> similar conclusions with similar fits and structural models, but to my mind
> that outcome is by no means guaranteed. Given the (presumably) wide
> variation in fitting customs and procedures, I can envision a scenario in
> which there are major differences.
>
> This got me wondering, "Has anyone tried this?" So I thought I'd ask.
>
>
> Your thoughts and experiences would be welcome. Thanks!
>
>
>
> Mike Massey
> ___
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Re: [Ifeffit] Two analysts, one spectrum, similar outcome?

[Carlo Segre]

The answer you get will depend somewhat on the assumptions you make.  if 
you are truly provided with data and no other information about the 
sample, then the job is challenging.  If you know something about the 
sample that can help you start in a particular direction then the two 
analyses have a better chance of converging but it still depends on how 
you decide to approach the structural model.


You also need to think about what question you are trying to answer.  If 
you have a specific goal in mind, then you may choose a different model 
than the individual who is seeking the answer to a different question.


The most likely way to approach this problem is to both have the same 
background information about the sample(s) and to mutually determine what 
question you are trying to answer.


Cheers,

Carlo


On Tue, 13 Aug 2019, Mike Massey wrote:


I'm the dumb one. But it's an interesting question, and gets perhaps to the 
heart of the issue: to what extent does the smartness of the analyst, or their 
experience, or the fitting procedures used, or a butterfly flapping its wings 
in Micronesia, impact the results?

For the sake of argument, can two equally smart and experienced analysts 
working on fitting the same EXAFS spectra be expected to reach similar 
conclusions? I guess we'll find out.

Another colleague once said something like, "EXAFS is great: you publish a paper, 
then later you publish another paper re-analyzing the same data." Of course, he's a 
strictly computational guy, so I'm not sure he necessarily has standing to 
criticize...(Good-natured sarcasm font...)




On Aug 13, 2019, at 6:43 PM, Anatoly Frenkel  
wrote:

Are they equally smart?

Anatoly


On Aug 13, 2019, at 9:39 PM, Mike Massey  wrote:

Hi Everyone,


I'm curious, has anyone ever tried turning two analysts loose on the same 
unknown EXAFS spectrum to see if their fits come out with similar conclusions? 
If you have tried it, how did it work out? Were the conclusions indeed similar? 
If not, why not, and what did you end up doing about it?

I was talking with a colleague today about our plans for data analysis, and we 
settled on this approach (since there are two interested parties willing to try 
to fit a series of unknown EXAFS datasets).

The hope is, of course, that the two analysts will independently reach similar 
conclusions with similar fits and structural models, but to my mind that 
outcome is by no means guaranteed. Given the (presumably) wide variation in 
fitting customs and procedures, I can envision a scenario in which there are 
major differences.

This got me wondering, "Has anyone tried this?" So I thought I'd ask.


Your thoughts and experiences would be welcome. Thanks!



Mike Massey
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--
Carlo U. Segre -- Duchossois Leadership Professor of Physics
Directory, Center for Synchrotron Radiation Research and Instrumentation
Illinois Institute of Technology
Voice: 312.567.3498Fax: 312.567.3494
se...@iit.edu   http://phys.iit.edu/~segre   se...@debian.org
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Re: [Ifeffit] Two analysts, one spectrum, similar outcome?

[Mike Massey]

I'm the dumb one. But it's an interesting question, and gets perhaps to the 
heart of the issue: to what extent does the smartness of the analyst, or their 
experience, or the fitting procedures used, or a butterfly flapping its wings 
in Micronesia, impact the results?

For the sake of argument, can two equally smart and experienced analysts 
working on fitting the same EXAFS spectra be expected to reach similar 
conclusions? I guess we'll find out.

Another colleague once said something like, "EXAFS is great: you publish a 
paper, then later you publish another paper re-analyzing the same data." Of 
course, he's a strictly computational guy, so I'm not sure he necessarily has 
standing to criticize...(Good-natured sarcasm font...)



> On Aug 13, 2019, at 6:43 PM, Anatoly Frenkel  
> wrote:
> 
> Are they equally smart?
> 
> Anatoly
> 
>> On Aug 13, 2019, at 9:39 PM, Mike Massey  wrote:
>> 
>> Hi Everyone,
>> 
>> 
>> I'm curious, has anyone ever tried turning two analysts loose on the same 
>> unknown EXAFS spectrum to see if their fits come out with similar 
>> conclusions? If you have tried it, how did it work out? Were the conclusions 
>> indeed similar? If not, why not, and what did you end up doing about it?
>> 
>> I was talking with a colleague today about our plans for data analysis, and 
>> we settled on this approach (since there are two interested parties willing 
>> to try to fit a series of unknown EXAFS datasets).
>> 
>> The hope is, of course, that the two analysts will independently reach 
>> similar conclusions with similar fits and structural models, but to my mind 
>> that outcome is by no means guaranteed. Given the (presumably) wide 
>> variation in fitting customs and procedures, I can envision a scenario in 
>> which there are major differences.
>> 
>> This got me wondering, "Has anyone tried this?" So I thought I'd ask.
>> 
>> 
>> Your thoughts and experiences would be welcome. Thanks!
>> 
>> 
>> 
>> Mike Massey
>> ___
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>> Ifeffit@millenia.cars.aps.anl.gov
>> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
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Re: [Ifeffit] Two analysts, one spectrum, similar outcome?

[Anatoly Frenkel]

Are they equally smart?

Anatoly

> On Aug 13, 2019, at 9:39 PM, Mike Massey  wrote:
> 
> Hi Everyone,
> 
> 
> I'm curious, has anyone ever tried turning two analysts loose on the same 
> unknown EXAFS spectrum to see if their fits come out with similar 
> conclusions? If you have tried it, how did it work out? Were the conclusions 
> indeed similar? If not, why not, and what did you end up doing about it?
> 
> I was talking with a colleague today about our plans for data analysis, and 
> we settled on this approach (since there are two interested parties willing 
> to try to fit a series of unknown EXAFS datasets).
> 
> The hope is, of course, that the two analysts will independently reach 
> similar conclusions with similar fits and structural models, but to my mind 
> that outcome is by no means guaranteed. Given the (presumably) wide variation 
> in fitting customs and procedures, I can envision a scenario in which there 
> are major differences.
> 
> This got me wondering, "Has anyone tried this?" So I thought I'd ask.
> 
> 
> Your thoughts and experiences would be welcome. Thanks!
> 
> 
> 
> Mike Massey
> ___
> Ifeffit mailing list
> Ifeffit@millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
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[Ifeffit] Two analysts, one spectrum, similar outcome?

[Mike Massey]

Hi Everyone,


I'm curious, has anyone ever tried turning two analysts loose on the same 
unknown EXAFS spectrum to see if their fits come out with similar conclusions? 
If you have tried it, how did it work out? Were the conclusions indeed similar? 
If not, why not, and what did you end up doing about it?

I was talking with a colleague today about our plans for data analysis, and we 
settled on this approach (since there are two interested parties willing to try 
to fit a series of unknown EXAFS datasets).

The hope is, of course, that the two analysts will independently reach similar 
conclusions with similar fits and structural models, but to my mind that 
outcome is by no means guaranteed. Given the (presumably) wide variation in 
fitting customs and procedures, I can envision a scenario in which there are 
major differences.

This got me wondering, "Has anyone tried this?" So I thought I'd ask.


Your thoughts and experiences would be welcome. Thanks!



Mike Massey
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