Re: GSAS-II - indexing TOF data

2020-04-14 Thread Alan Hewat 
Hi Bob and Toby. Hope you are keeping safe. It would be good if you and
others could send your replies to queries such as Alex's to the whole list,
rather than just to him. I'm sure other people could benefit from your
expertise.

Best wishes to all Rietvelders. Alan.
__
   Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
   from my telephone
 +33.476.98.41.68
http://www.NeutronOptics.com/hewat
__

On Tue, 14 Apr 2020, 11:20 Alexandros Lappas,  wrote:

> Dear Bob,
>
>
>
> I have followed your suggestions and I can now run the auto-indexing by
> having read a list of d-spacings, mainly with reflections selected from the
> lower angle scattering banks.
>
>
>
> Thank you.
>
> Alex
>
>
>
> --
>
> Dr. Alexandros Lappas,
>
> Research Director,
>
> Institute of Electronic Structure and Laser (IESL),
>
> Foundation for Research and Technology - Hellas (FORTH),
>
> P.O. Box 1385, Vassilika Vouton,
>
> 711 10 Heraklion, Crete,
>
> GREECE
>
>
>
> Tel   +30 2810 391344
>
> Fax   +30 2810 391305
>
> Quantum Materials & Magnetism Lab
> <https://www.iesl.forth.gr/en/research/magnetic-materials>
>
> --
>
>
>
> *From:* Von Dreele, Robert B. [mailto:vondre...@anl.gov]
> *Sent:* 14 April 2020 07:02
> *To:* Toby, Brian H. ; lap...@iesl.forth.gr
> *Cc:* rietveld_l@ill.fr
> *Subject:* RE: GSAS-II - indexing TOF data
>
>
>
> Dear Alex,
>
> When you have created your peaklist: just a list of d-spacings will do
> (not TOF) – order doesn’t matter; you can read them as a PKS histogram via
> the Data/Read Powder Pattern Peaks. The result will have a Unit Cell List
> for running the indexing routines. This is how the indexing routines were
> originally tested using the NBS 25 publication of d & I for a wide variety
> of substances all based on lab powder data. It is vital for indexing that
> you have the lowest order reflections – commonly difficult to get from TOF
> instruments. Avoid using very short d-spacing reflections; they hinder the
> indexing process. Use the 20-30 longest d-spacing reflections only.
>
> Best,
>
> Bob Von Dreele
>
>
>
> Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for
> Windows 10
>
>
>
> *From: *Toby, Brian H. 
> *Sent: *Monday, April 13, 2020 7:32 PM
> *To: *lap...@iesl.forth.gr
> *Cc: *rietveld_l@ill.fr; Von Dreele, Robert B. 
> *Subject: *Re: GSAS-II - indexing TOF data
>
>
>
> Alex,
>
>
>
> We do not have a routine that will merge peaks from multiple histograms,
> but you can use “Save peaks” on each histogram to obtain the files for
> each. Them manually edit them to create a composite file which can be read
> in and then used for indexing.
>
>
>
> Brian
>
>
>
> On Apr 13, 2020, at 1:24 PM, Alexandros Lappas 
> wrote:
>
>
>
> Dear colleagues,
>
>
>
> We are working on some neutron time-of-flight (TOF) data and attempt to
> index them within GSAS-II.
>
>
>
> As the low-angle detector banks contain information that is not resolved
> by the higher angle banks, data indexing is not thorough.
>
>
>
> Could you please advise whether it is possible to combine “Peak List”
> information from individual detector banks with the purpose to create an
> “Index Peak List” that contains a more exhaustive set of reflections for
> indexing purposes within GSAS-II?
>
>
>
> If this is not possible within GSAS-II, could you please suggest an
> alternative ‘auto-indexing’ suite that may be able to handle TOF neutron
> data?
>
>
>
> Thank you.
>
> Alex Lappas
>
>
>
> --
>
> Dr. Alexandros Lappas,
>
> Research Director,
>
> Institute of Electronic Structure and Laser (IESL),
>
> Foundation for Research and Technology - Hellas (FORTH),
>
> P.O. Box 1385, Vassilika Vouton,
>
> 711 10 Heraklion, Crete,
>
> GREECE
>
>
>
> Tel   +30 2810 391344
>
> Fax   +30 2810 391305
>
> Quantum Materials & Magnetism Lab
> <https://www.iesl.forth.gr/en/research/magnetic-materials>
>
> --
>
>
>
> ++
> Please do NOT attach files to the whole list  >
> Send commands to  eg: HELP as the subject with no body
> text
> The Rietveld_L list archive is on
> http://www.mail-archive.co

RE: GSAS-II - indexing TOF data

2020-04-14 Thread Alexandros Lappas 
Dear Bob,

 

I have followed your suggestions and I can now run the auto-indexing by
having read a list of d-spacings, mainly with reflections selected from the
lower angle scattering banks. 

 

Thank you.

Alex  

 

--

Dr. Alexandros Lappas,

Research Director,

Institute of Electronic Structure and Laser (IESL),

Foundation for Research and Technology - Hellas (FORTH),

P.O. Box 1385, Vassilika Vouton,

711 10 Heraklion, Crete,

GREECE

 

Tel   +30 2810 391344

Fax   +30 2810 391305

Quantum Materials
<https://www.iesl.forth.gr/en/research/magnetic-materials> & Magnetism Lab

--

 

From: Von Dreele, Robert B. [mailto:vondre...@anl.gov] 
Sent: 14 April 2020 07:02
To: Toby, Brian H. ; lap...@iesl.forth.gr
Cc: rietveld_l@ill.fr
Subject: RE: GSAS-II - indexing TOF data

 

Dear Alex,

When you have created your peaklist: just a list of d-spacings will do (not
TOF) - order doesn't matter; you can read them as a PKS histogram via the
Data/Read Powder Pattern Peaks. The result will have a Unit Cell List for
running the indexing routines. This is how the indexing routines were
originally tested using the NBS 25 publication of d & I for a wide variety
of substances all based on lab powder data. It is vital for indexing that
you have the lowest order reflections - commonly difficult to get from TOF
instruments. Avoid using very short d-spacing reflections; they hinder the
indexing process. Use the 20-30 longest d-spacing reflections only.

Best,

Bob Von Dreele

 

Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986>  for Windows
10

 

From: Toby, Brian H. <mailto:t...@anl.gov> 
Sent: Monday, April 13, 2020 7:32 PM
To: lap...@iesl.forth.gr <mailto:lap...@iesl.forth.gr> 
Cc: rietveld_l@ill.fr <mailto:rietveld_l@ill.fr> ; Von Dreele, Robert B.
<mailto:vondre...@anl.gov> 
Subject: Re: GSAS-II - indexing TOF data

 

Alex, 

 

We do not have a routine that will merge peaks from multiple histograms, but
you can use "Save peaks" on each histogram to obtain the files for each.
Them manually edit them to create a composite file which can be read in and
then used for indexing.  

 

Brian

 

On Apr 13, 2020, at 1:24 PM, Alexandros Lappas mailto:lap...@iesl.forth.gr> > wrote:

 

Dear colleagues, 

 

We are working on some neutron time-of-flight (TOF) data and attempt to
index them within GSAS-II.

 

As the low-angle detector banks contain information that is not resolved by
the higher angle banks, data indexing is not thorough.

 

Could you please advise whether it is possible to combine "Peak List"
information from individual detector banks with the purpose to create an
"Index Peak List" that contains a more exhaustive set of reflections for
indexing purposes within GSAS-II?

 

If this is not possible within GSAS-II, could you please suggest an
alternative 'auto-indexing' suite that may be able to handle TOF neutron
data?

 

Thank you.

Alex Lappas

 

--

Dr. Alexandros Lappas,

Research Director,

Institute of Electronic Structure and Laser (IESL),

Foundation for Research and Technology - Hellas (FORTH),

P.O. Box 1385, Vassilika Vouton,

711 10 Heraklion, Crete,

GREECE

 

Tel   +30 2810 391344

Fax   +30 2810 391305

Quantum Materials
<https://www.iesl.forth.gr/en/research/magnetic-materials> & Magnetism Lab

--

 

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Re: GSAS-II - indexing TOF data

2020-04-13 Thread Toby, Brian H. 
Alex,

We do not have a routine that will merge peaks from multiple histograms, but 
you can use “Save peaks” on each histogram to obtain the files for each. Them 
manually edit them to create a composite file which can be read in and then 
used for indexing.

Brian

On Apr 13, 2020, at 1:24 PM, Alexandros Lappas 
mailto:lap...@iesl.forth.gr>> wrote:

Dear colleagues,

We are working on some neutron time-of-flight (TOF) data and attempt to index 
them within GSAS-II.

As the low-angle detector banks contain information that is not resolved by the 
higher angle banks, data indexing is not thorough.

Could you please advise whether it is possible to combine “Peak List” 
information from individual detector banks with the purpose to create an “Index 
Peak List” that contains a more exhaustive set of reflections for indexing 
purposes within GSAS-II?

If this is not possible within GSAS-II, could you please suggest an alternative 
‘auto-indexing’ suite that may be able to handle TOF neutron data?

Thank you.
Alex Lappas

--
Dr. Alexandros Lappas,
Research Director,
Institute of Electronic Structure and Laser (IESL),
Foundation for Research and Technology - Hellas (FORTH),
P.O. Box 1385, Vassilika Vouton,
711 10 Heraklion, Crete,
GREECE

Tel   +30 2810 391344
Fax   +30 2810 391305
Quantum Materials & Magnetism 
Lab
--

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Re: GSAS-II - indexing TOF data

2020-04-13 Thread Jon Wright 
Hi Alex
I think conograph does well for tof.
Best
Jon


On April 13, 2020 8:24:55 PM GMT+02:00, Alexandros Lappas 
 wrote:
>Dear colleagues, 
>
> 
>
>We are working on some neutron time-of-flight (TOF) data and attempt to
>index them within GSAS-II.
>
> 
>
>As the low-angle detector banks contain information that is not
>resolved by
>the higher angle banks, data indexing is not thorough.
>
> 
>
>Could you please advise whether it is possible to combine "Peak List"
>information from individual detector banks with the purpose to create
>an
>"Index Peak List" that contains a more exhaustive set of reflections
>for
>indexing purposes within GSAS-II?
>
> 
>
>If this is not possible within GSAS-II, could you please suggest an
>alternative 'auto-indexing' suite that may be able to handle TOF
>neutron
>data?
>
> 
>
>Thank you.
>
>Alex Lappas
>
> 
>
>--
>
>Dr. Alexandros Lappas,
>
>Research Director,
>
>Institute of Electronic Structure and Laser (IESL),
>
>Foundation for Research and Technology - Hellas (FORTH),
>
>P.O. Box 1385, Vassilika Vouton,
>
>711 10 Heraklion, Crete,
>
>GREECE
>
> 
>
>Tel   +30 2810 391344
>
>Fax   +30 2810 391305
>
>  Quantum
>Materials & Magnetism Lab
>
>--
>
> 

-- 
Sent from my Android device with K-9 Mail. Please excuse my brevity.++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
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++

GSAS-II - indexing TOF data

2020-04-13 Thread Alexandros Lappas 
Dear colleagues, 

 

We are working on some neutron time-of-flight (TOF) data and attempt to
index them within GSAS-II.

 

As the low-angle detector banks contain information that is not resolved by
the higher angle banks, data indexing is not thorough.

 

Could you please advise whether it is possible to combine "Peak List"
information from individual detector banks with the purpose to create an
"Index Peak List" that contains a more exhaustive set of reflections for
indexing purposes within GSAS-II?

 

If this is not possible within GSAS-II, could you please suggest an
alternative 'auto-indexing' suite that may be able to handle TOF neutron
data?

 

Thank you.

Alex Lappas

 

--

Dr. Alexandros Lappas,

Research Director,

Institute of Electronic Structure and Laser (IESL),

Foundation for Research and Technology - Hellas (FORTH),

P.O. Box 1385, Vassilika Vouton,

711 10 Heraklion, Crete,

GREECE

 

Tel   +30 2810 391344

Fax   +30 2810 391305

  Quantum
Materials & Magnetism Lab

--

 

++
Please do NOT attach files to the whole list 
Send commands to  eg: HELP as the subject with no body text
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++