RE: Misconduct/terminology

[Cline, James P. Dr. (Fed)]

Bravo!!!


James P. Cline
Materials Measurement Science Division
National Institute of Standards and Technology
100 Bureau Dr. stop 8370 [ B113 / Bldg 217 ]
Gaithersburg, MD 20899-8523USA
james.cl...@nist.gov
https://www.nist.gov/people/james-p-cline
(301) 975 5793

From: rietveld_l-requ...@ill.fr  On Behalf Of 
Norberto Masciocchi
Sent: Tuesday, January 16, 2024 11:15 AM
To: rietveld_l@ill.fr
Subject: Re: Misconduct/terminology

Il 16/01/2024 17:06, EVANS, IVANA R. ha scritto:

Dear All,
Data shold be NEVER refined, no matter whether "data£ is considered singular or 
plural. It's the model which is refined.
Beyound this, "data" is plural, as it is the plural of "datum".
https://dictionary.cambridge.org/dictionary/english/datum

Norberto
Dear Alan/All,

I have a problem with that shorthand expression, particularly in teaching and 
training contexts, because students quickly equate this to “refining the data”. 
Countless research papers, even coming from reputable groups and published in 
reputable journals, contain statements that “X-ray data were/was refined…”.

Being old-fashioned, I can just about take “data” in singular. However, 
“refining one’s experimental data points” is a different matter.

Best,
Ivana

**
Ivana Radosavljevic Evans
Professor in Structural/Materials Chemistry
Department of Chemistry
Durham University
Durham DH1 3LE, U.K.
Office: CG 244
Phone: (0191) 334-2594
**


On 16 Jan 2024, at 15:47, Alan W Hewat 
 wrote:

[EXTERNAL EMAIL]
"QPA Profile Refinement" is shorthand for "QPA (using the) Profile (method of) 
Refinement :-)

Yes, it is the phase composition that is refined, by fitting the profile, but I 
see no problem with the shorthand expression.


Dr Alan Hewat, NeutronOptics
Grenoble, FRANCE (from phone)
alan.he...@neutronoptics.com
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat
___


On Tue, 16 Jan 2024, 16:38 , 
mailto:alberto.martine...@spin.cnr.it>> wrote:
Il 2024-01-16 16:21 Alan W Hewat ha scritto:
>
> And for those who worry about pedantry, "Rietveld Refinement" is just
> shorthand for the "Rietveld (method of) Refinement. It involves the
> refinement of the crystal structure, not Rietveld :-)

Indeed! :-) Nonetheless, whatever the analysis, the profile is never
refined, it is fitted. So I would avoid the misleading use of “profile
refinement”.

not a big deal, just terminology. Having said my opinion, I return to
silently follow this interesting discussion.
Alberto
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--

Norberto Masciocchi

Professor of Chemistry

Department of Science and High Technology & To.Sca.Lab.

University of Insubria

Via Valleggio, 11

22100 Como - Italy

E-mail: 
norberto.mascioc...@uninsubria.it

Tel: +39-031-2386613

Skype: norberto.masciocchi

Website: toscalab.uninsubria.it

**

Hago cosas que me quitan un poco el mal gusto del vacío.

Y ésa es en el fondo la mejor definición del homo sapiens (J. Cortàzar)

**

Justice is nothing more than the advantage of the stronger (Thrasymachus)

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RE: NIST-676a

[Cline, James P. Dr. (Fed)]

Hi all,

SRM 676a consisted of Baikowski CR1.  This material is of a non-ideal 
crystallite size distribution: quite broad with tales to large crystallites.  
SRM 676b was custom made for us by Baikowski with a more uniform crystallite 
size distribution in the 200 nm region.  We are working on the certification, 
rather complex, see: doi:10.1107/S0108767311014565 .  It seems that modern 
beamlines don't favor the large specimen size needed for our experiments.  We 
have good data from one source, we are looking for some from another as we like 
to see results from more one machine.

Jim


James P. Cline
Materials Measurement Science Division
National Institute of Standards and Technology
100 Bureau Dr. stop 8370 [ B113 / Bldg 217 ]
Gaithersburg, MD 20899-8523USA
james.cl...@nist.gov
https://www.nist.gov/people/james-p-cline
(301) 975 5793

-Original Message-
From: rietveld_l-requ...@ill.fr  On Behalf Of 
Reinhard Kleeberg
Sent: Monday, November 13, 2023 1:51 AM
To: rietveld_l@ill.fr
Subject: Re: NIST-676a

We are using Baikowski CR1
https://www.baikowski.com/en/serie/cr/
Not certified but maybe identical with SRM676a. Scale factors and cell 
parameters found to be within the errors. Profile shape shows similar features 
(also not an ideal material).
Best regards
Reinhard


Zitat von Matthew Rowles :

> Hi Matej
>
> You can try IMS135 - high purity alumina.
>
> https://imst/
> andards.com.au%2Fproducts%2F=05%7C01%7Cjames.cline%40nist.gov%7C2
> d945a33db074232a69808dbe414ca9a%7C2ab5d82fd8fa4797a93e054655c61dec%7C1
> %7C0%7C638354550207433666%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAi
> LCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C=r
> MK%2BzDuAMv2q7U6fCpu38mzuqIrTdCiQfNDPSmB%2BQZk%3D=0
>
> It was certified against some SRM676a we already had in the lab.
>
>
> Matthew
>
>
>
>
> On Sun, 12 Nov 2023 at 22:42, Matej Dolenec  wrote:
>
>> Dear all,
>>
>> I am trying to buy NIST-676a but unfortunately unsuccessful ... I was
>> trying to find it on NIST, ALDRICH and other sites but the standard
>> is out of stock. Does anybody has any information if this standard
>> will be available soon and where? If not, which standard should I use
>> instead of NIST-676a? I was using this standard for amorphous phase 
>> identification.
>>
>> Regrads, Matej
>>
>> ++
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>> body text The Rietveld_L list archive is on
>> http://www/.
>> mail-archive.com%2Frietveld_l%40ill.fr%2F=05%7C01%7Cjames.cline%
>> 40nist.gov%7C2d945a33db074232a69808dbe414ca9a%7C2ab5d82fd8fa4797a93e0
>> 54655c61dec%7C1%7C0%7C638354550207433666%7CUnknown%7CTWFpbGZsb3d8eyJW
>> IjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000
>> %7C%7C%7C=nnVgkFx8mHZ%2Br%2Bng9oJ00Uz9wBy9MYDZ%2F46l%2F3%2BUGg8
>> %3D=0
>> ++
>>
>>


--
TU Bergakademie Freiberg
Dr. R. Kleeberg
Mineralogisches Labor
Brennhausgasse 14
D-09596 Freiberg

Tel. ++49 (0) 3731-39-3244
Fax. ++49 (0) 3731-39-3129

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RE: [EXT] [External] Re: Step-like basline

[Cline, James P. Dr. (Fed)]

Our favored configuration is a Johansson incident beam monochromator and a 
naked PSD.


James P. Cline
Materials Measurement Science Division
National Institute of Standards and Technology
100 Bureau Dr. stop 8370 [ B113 / Bldg 217 ]
Gaithersburg, MD 20899-8523USA
james.cl...@nist.gov
https://www.nist.gov/people/james-p-cline
(301) 975 5793

From: rietveld_l-requ...@ill.fr  On Behalf Of Luca 
Lutterotti
Sent: Monday, September 4, 2023 1:08 PM
To: rietveld_l@ill.fr
Cc: Habib Boughzala 
Subject: Re: [EXT] [External] Re: Step-like basline

Dear Habib,

Reinhard is right, and what he explained is exactly what you observed. Now I 
would add that I may not define your Bruker clean and optimised, because for 
this kind of samples, wafers and extremely textured thin films, it would be 
better to have a monochromator in the incident beam and not a Ni filtered (I 
would more say it is a requirement). It was already showed many times in the 
past as a monochromator in the incident beam is a necessity for this materials 
to avoid all the "physical artifacts" created by the strong intensity and not 
clean Kalpha radiation.

Best regards,

Luca

[cid:image001.png@01D9DF3B.30AEB200]

Luca Lutterotti
Dipartimento di Ingegneria Industriale
Università di Trento
via Sommarive, 9 - 38123 Trento (Italy)
tel. +39 0461 2824-14 (Office), -34 (X-Ray lab)

[cid:image002.png@01D9DF3B.30AEB200][cid:image003.png@01D9DF3B.30AEB200][cid:image004.png@01D9DF3B.30AEB200][cid:image005.png@01D9DF3B.30AEB200][cid:image006.png@01D9DF3B.30AEB200]

Maud: http://maud.radiographema.com




On 4 Sep 2023, at 12:20, Habib Boughzala 
mailto:habib.boughz...@ipein.rnu.tn>> wrote:

Many thanks Reinhard,

That's exactly what I wanted to say by  "I can assure that our Bruker D8 is 
clean and optimized!"
Otherwise, in some other cases of well conditioned thin film no similar 
phenomenon is observed!
So, yes, it's obviously possible that your point of view is right.

Regards
Habib


-- Message d'origine --
De "Reinhard Kleeberg" 
mailto:kleeb...@mineral.tu-freiberg.de>>
À "Habib Boughzala" mailto:boughz...@yahoo.com>>
Cc rietveld_l@ill.fr
Date 04/09/2023 11:07:50
Objet Re: Re[2]: [EXT] Re: [External] Re: Step-like basline

Dear Habib,
the phenomenom "satellites or edges" originates from the diffraction process. 
The critical parameters are:
- spectral pureness of the primary beam (primary beam monochromator, tube 
spectral contamination like W...)
- the use of K beta absorbtion filter (and its thickness)
- the energy resolution ("window") of the detector system.
Even a D8 system may be equipped with different types of detectors, slits and 
energy limits can be set differently for an identical configuration, and quite 
often satellite peaks may appear later in the time of use (aging of the tube 
produces more W L, Fe filters may corrode and get perforated...). So it is 
strictly recommended to check the instrument peridically, by measuring a full 
pattern of a profile standard (LaB6 or Si or similar).
Greetings
Reinhard

Zitat von Habib Boughzala mailto:boughz...@yahoo.com>>:

Dear all,
I would like to send you my witness related to this kind of observation.
I can assure that our Bruker D8 is clean and optimized!

In many cases of well conditioned thin film (spin coating or controlled 
diffusion) material this kind of phenomenon is visible around the highest 
reflection, especially when the preferred orientation is drastically present.

So, in my opinion, Reinhard and Alan are right, and what is observed is just 
like reflections broadening, asymmetry, shifting ...etc ... and can be related 
to the material behavior.
Now, what is the physical (crystallographic!) property responsible of this 
phenomenon? let's open the floor for a large discussion.


Habib


-- Message d'origine --
De "Alan W Hewat" 
mailto:alan.he...@neutronoptics.com>>
À "Reinhard Kleeberg" 
mailto:kleeb...@mineral.tu-freiberg.de>>
Cc rietveld_l@ill.fr
Date 04/09/2023 09:29:08
Objet Re: [EXT] Re: [External] Re: Step-like basline

Reinhard is right that it is best to improve the instrument to produce cleaner 
data. I'm concerned about the advice to model all kinds of features whose 
origin is not fully understood, simply to obtain a better fit. Shay has told us 
nothing about his instrument or his conditions of data collection. He asks "Is 
it a sample preparation problem", to which the obvious reply is "Do you see 
this with other samples or different materials" ? Only he can answer that. If 
the answer is yes, he might try modifying his instrument (remove filters etc) 
to see what effect that has on the pattern from a simple well characterised 
material. Again only he can do that. Data collection is an experimental 
science, and data refinement should not be reduced to a "black box" computer 
program where extra parameters can be added to reduce the R-factor.

RE: [EXT] Re: [External] Re: Step-like basline

[Cline, James P. Dr. (Fed)]

It can be modeled in Topas


James P. Cline
Materials Measurement Science Division
National Institute of Standards and Technology
100 Bureau Dr. stop 8370 [ B113 / Bldg 217 ]
Gaithersburg, MD 20899-8523USA
james.cl...@nist.gov
https://www.nist.gov/people/james-p-cline
(301) 975 5793

From: rietveld_l-requ...@ill.fr  On Behalf Of Kurt 
Leinenweber
Sent: Sunday, September 3, 2023 12:53 PM
To: Thomas Gegan ; Bish, David L ; Shay 
Tirosh ; Fernando Igoa 
Cc: Rietveld List (rietveld_l@ill.fr) 
Subject: RE: [EXT] Re: [External] Re: Step-like basline

Hi,  Are these things modeled in Rietveld programs, by chance?  It seems like a 
lot of baggage to put in a refinement but if it makes the results better...


  *   Kurt

From: rietveld_l-requ...@ill.fr 
mailto:rietveld_l-requ...@ill.fr>> On Behalf Of 
Thomas Gegan
Sent: Sunday, September 3, 2023 9:16 AM
To: Bish, David L mailto:b...@indiana.edu>>; Shay Tirosh 
mailto:stiro...@gmail.com>>; Fernando Igoa 
mailto:fer.igoa.1...@gmail.com>>
Cc: Rietveld List (rietveld_l@ill.fr) 
mailto:rietveld_l@ill.fr>>
Subject: RE: [EXT] Re: [External] Re: Step-like basline

I agree with a Ni absorption edge, possibly with a Kβ peak around 38° 2θ.

Tom Gegan
Chemist III

Phone: +1 732 205-5111, Email: tom.ge...@basf.com
Postal Address: BASF Corporation, , 25 Middlesex Essex Turnpike, 08830 Iselin, 
United States
[cid:image001.png@01D9DE7A.0C97ED80]

From: rietveld_l-requ...@ill.fr 
mailto:rietveld_l-requ...@ill.fr>> On Behalf Of 
Bish, David L
Sent: Sunday, September 3, 2023 7:08 AM
To: Shay Tirosh mailto:stiro...@gmail.com>>; Fernando Igoa 
mailto:fer.igoa.1...@gmail.com>>
Cc: Rietveld List (rietveld_l@ill.fr) 
mailto:rietveld_l@ill.fr>>
Subject: [EXT] Re: [External] Re: Step-like basline

Some people who received this message don't often get email from 
b...@indiana.edu. Learn why this is 
important
Hello Shay,
I think it is probably related to "tube tails". You can read about this in the 
literature (e.g., on the BGMN web site) and you can model it in some Rietveld 
software such as Topas. You don't normally notice this but it becomes apparent 
with higher-intensity peaks.

Regards,
Dave

From: rietveld_l-requ...@ill.fr 
mailto:rietveld_l-requ...@ill.fr>> on behalf of 
Fernando Igoa mailto:fer.igoa.1...@gmail.com>>
Sent: Sunday, September 3, 2023 3:06 AM
To: Shay Tirosh mailto:stiro...@gmail.com>>
Cc: Rietveld List (rietveld_l@ill.fr) 
mailto:rietveld_l@ill.fr>>
Subject: [External] Re: Step-like basline

This message was sent from a non-IU address. Please exercise caution when 
clicking links or opening attachments from external sources.

Hey Shay,

Are you using a motorized slit during the measurement? These may open up 
abruptly to compensate for the angular dependence of the footprint and thus 
generate an abrupt increase in the intensity.

Hope it helps :)

On Sun, Sep 3, 2023, 8:50 AM Shay Tirosh 
mailto:stiro...@gmail.com>> wrote:
Dear Rietvelders
I am attaching a zoom-in on a diffraction profile.
My question is what is the origin of the step-like profile next to a very large 
reflection peak?
Is it a sample preparation problem?
Is it part of the baseline?
[cid:image002.png@01D9DE7A.0C97ED80]
Thanks
Shay
--









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RE: Step-like basline

[Cline, James P. Dr. (Fed)]

Yes; not the tube tails, however.


James P. Cline
Materials Measurement Science Division
National Institute of Standards and Technology
100 Bureau Dr. stop 8370 [ B113 / Bldg 217 ]
Gaithersburg, MD 20899-8523USA
james.cl...@nist.gov
https://www.nist.gov/people/james-p-cline
(301) 975 5793

From: rietveld_l-requ...@ill.fr  On Behalf Of 
Matthew Rowles
Sent: Sunday, September 3, 2023 7:39 AM
To: Shay Tirosh 
Cc: RIETVELD_L Distribution List 
Subject: Re: Step-like basline

That's a k beta peak followed by a metal foil absorption edge followed by the K 
alpga peak.

On Sun, 3 Sep 2023, 14:50 Shay Tirosh, 
mailto:stiro...@gmail.com>> wrote:
Dear Rietvelders
I am attaching a zoom-in on a diffraction profile.
My question is what is the origin of the step-like profile next to a very large 
reflection peak?
Is it a sample preparation problem?
Is it part of the baseline?
[cid:image001.png@01D9DE43.8A7440F0]
Thanks
Shay
--





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Need FullProf Manual V2

[Cline, James P. Dr. (Fed)]

Ok, several people have been kind enough to sent me a copy of the manual that 
says it's "Version July2001"; Is this the current version?

Best,

Jim



Hi,

I'm looking for a copy of the technical manual for FullProf.  The link on their 
website doesn't work.  Can someone send me a copy for the current version (or 
fix the link)?

Thanks!!!

Jim


James P. Cline
Materials Measurement Science Division
National Institute of Standards and Technology
100 Bureau Dr. stop 8370 [ B113 / Bldg 217 ]
Gaithersburg, MD 20899-8523USA
james.cl...@nist.gov
https://www.nist.gov/people/james-p-cline
(301) 975 5793

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RE: Need FullProf Manual

[Cline, James P. Dr. (Fed)]

Radovan,

Yes, This link: https://www.ill.eu/sites/fullprof/downloads/FullProf_Manual.zip 
is the one that doesn't work

Best regards,

Jim


James P. Cline
Materials Measurement Science Division
National Institute of Standards and Technology
100 Bureau Dr. stop 8370 [ B113 / Bldg 217 ]
Gaithersburg, MD 20899-8523USA
james.cl...@nist.gov<mailto:james.cl...@nist.gov>
https://www.nist.gov/people/james-p-cline
(301) 975 5793

From: Radovan Cerny 
Sent: Saturday, March 13, 2021 12:08 PM
To: Rietveld List (rietveld_l@ill.fr) ; Cline, James P. Dr. 
(Fed) 
Subject: RE: Need FullProf Manual


Hi Jim,



I think you find everything on



https://www.ill.eu/sites/fullprof/<https://gcc02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.ill.eu%2Fsites%2Ffullprof%2F=04%7C01%7Cjames.cline%40nist.gov%7Cbbf659b53006497b975f08d8e64296b1%7C2ab5d82fd8fa4797a93e054655c61dec%7C1%7C0%7C637512520972474560%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000=D1GE2yisQ7yq1dHPDpXlqkGWtUfCzSaFfcwmjzkFbGE%3D=0>



Best wishes



Radovan


Radovan Cerny
Laboratoire de Cristallographie
Université de Genève
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch<mailto:radovan.ce...@unige.ch>
URL: 
http://www.unige.ch/sciences/crystal/cerny/rcerny.htm<https://gcc02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.unige.ch%2Fsciences%2Fcrystal%2Fcerny%2Frcerny.htm=04%7C01%7Cjames.cline%40nist.gov%7Cbbf659b53006497b975f08d8e64296b1%7C2ab5d82fd8fa4797a93e054655c61dec%7C1%7C0%7C637512520972479537%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000=xa3W8AJy8lxKGe5N3ULnoRkGSvSZazc0SSYqEqLMoDQ%3D=0>


De : rietveld_l-requ...@ill.fr<mailto:rietveld_l-requ...@ill.fr> 
mailto:rietveld_l-requ...@ill.fr>> de la part de 
Cline, James P. Dr. (Fed) mailto:james.cl...@nist.gov>>
Envoyé : samedi, 13 mars 2021 15:11
À : Rietveld List (rietveld_l@ill.fr<mailto:rietveld_l@ill.fr>)
Objet : Need FullProf Manual


Hi,



I'm looking for a copy of the technical manual for FullProf.  The link on their 
website doesn't work.  Can someone send me a copy for the current version (or 
fix the link)?



Thanks!!!



Jim





James P. Cline
Materials Measurement Science Division
National Institute of Standards and Technology
100 Bureau Dr. stop 8370 [ B113 / Bldg 217 ]
Gaithersburg, MD 20899-8523USA
james.cl...@nist.gov<mailto:james.cl...@nist.gov>

https://www.nist.gov/people/james-p-cline
(301) 975 5793


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Send commands to  eg: HELP as the subject with no body text
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Need FullProf Manual

[Cline, James P. Dr. (Fed)]

Hi,

I'm looking for a copy of the technical manual for FullProf.  The link on their 
website doesn't work.  Can someone send me a copy for the current version (or 
fix the link)?

Thanks!!!

Jim


James P. Cline
Materials Measurement Science Division
National Institute of Standards and Technology
100 Bureau Dr. stop 8370 [ B113 / Bldg 217 ]
Gaithersburg, MD 20899-8523USA
james.cl...@nist.gov
https://www.nist.gov/people/james-p-cline
(301) 975 5793

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