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

[Frank Girgsdies]

Dear Alan,

Is this updated macro downward compatible with TOPAS version 5?

If yes, I would edit my topas.inc and try it.

Thanks and cheers,
Frank

On 04.09.2023 10:44, alancoe...@bigpond.com wrote:

Hi Kurt

TOPAS models absorption edges well. Page 158 of the Technical Reference at http://www.topas-academic.net/Technical_Reference.pdf <http://www.topas-academic.net/Technical_Reference.pdf> shows the result.

The macro in question is modifies the emission profile which is how I think it should be modelled:

macro Absorption_Edge_Correction_Eqn(& edge, & a_white, & b_white, & a_erf, & edge_extra)

    {

       modify_peak_eqn =

          (

             Get(current_peak) +

             a_white Exp(- b_white (Get(current_peak_x) - edge)^2) / Tan(Th)

             ' Not necessary

             ' If(Get(current_peak_x) < edge, 1/Get(current_peak_x)^3, 1 )

          )

         (edge_extra + 0.5 (1 + Erf_Approx( a_erf (Get(current_peak_x) - edge))) );

    }

If someone spots a problem then I would be happy to know. The line commented out is due to the fact it makes little difference to the result.

Cheers

Alan

*From:*rietveld_l-requ...@ill.fr <rietveld_l-requ...@ill.fr> *On Behalf Of *Kurt Leinenweber

*Sent:* Monday, September 4, 2023 2:53 AM

*To:* Thomas Gegan <tom.ge...@basf.com>; Bish, David L <b...@indiana.edu>; Shay Tirosh <stiro...@gmail.com>; Fernando Igoa <fer.igoa.1...@gmail.com>

*Cc:* Rietveld List (rietveld_l@ill.fr) <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> <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 <b...@indiana.edu <mailto:b...@indiana.edu>>; Shay Tirosh <stiro...@gmail.com <mailto:stiro...@gmail.com>>; Fernando Igoa <fer.igoa.1...@gmail.com <mailto:fer.igoa.1...@gmail.com>> *Cc:* Rietveld List (rietveld_l@ill.fr <mailto:rietveld_l@ill.fr>) <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 <mailto:tom.ge...@basf.com> Postal Address: BASF Corporation, , 25 Middlesex Essex Turnpike, 08830 Iselin, United States

*From:*rietveld_l-requ...@ill.fr <mailto:rietveld_l-requ...@ill.fr> <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 <stiro...@gmail.com <mailto:stiro...@gmail.com>>; Fernando Igoa <fer.igoa.1...@gmail.com <mailto:fer.igoa.1...@gmail.com>> *Cc:* Rietveld List (rietveld_l@ill.fr <mailto:rietveld_l@ill.fr>) <rietveld_l@ill.fr <mailto:rietveld_l@ill.fr>>

*Subject:* [EXT] Re: [External] Re: Step-like basline

        

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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> <rietveld_l-requ...@ill.fr <mailto:rietveld_l-requ...@ill.fr>> on behalf of Fernando Igoa <fer.igoa.1...@gmail.com <mailto:fer.igoa.1...@gmail.com>>

*Sent:* Sunday, September 3, 2023 3:06 AM
*To:* Shay Tirosh <stiro...@gmail.com <mailto:stiro...@gmail.com>>

*Cc:* Rietveld List (rietveld_l@ill.fr <mailto:rietveld_l@ill.fr>) <rietveld_l@ill.fr <mailto:rietveld_l@ill.fr>>

*Subject:* [External] Re: Step-like basline

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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 <stiro...@gmail.com <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?

    Thanks

    Shay

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