[GSAS-II] Import powder data in Q

[Toby, Brian H.]

Hi Samantha,

    There is only one format that can be used to read data that is recorded in steps of Q and that implemented in the imports\G2pwd_xye.py importer. If the file extension is .qchi, then there should be a header with Q and then the wavelength separated by a space. Alternately if extension .qye is used, then the header line should be #Q <wave> (or ‘Q … or !Q …). Subsequent lines will contain Q, intensity and optionally sigma(intensity), one set of 2 or 3 values per line. Values can be separated by spaces, a comma or a semicolon.

   The values are converted from Q to 2theta and thus a wavelength is required.

Brian

From: GSAS-II <gsas-ii-bounces at aps.anl.gov> on behalf of Clarke, Samantha M. via GSAS-II <gsas-ii at aps.anl.gov>
Date: Thursday, February 13, 2025 at 6:43 PM
To: gsas-ii at aps.anl.gov <gsas-ii at aps.anl.gov>
Subject: [GSAS-II] Import powder data in Q
Hello! In another program, I’ve exported my powder diffraction data in Q rather than 2-theta. It is an xy file where the first column is Q and the second is I. I’m wondering if anyone knows how to import this data into GSAS-II. It
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Hello!

In another program, I’ve exported my powder diffraction data in Q rather than 2-theta. It is an xy file where the first column is Q and the second is I. I’m wondering if anyone knows how to import this data into GSAS-II. It seems like by default, the data is imported as 2-theta.

Thanks,
Sam

Samantha M. Clarke, Ph.D.
Staff Scientist
Lawrence Livermore National Laboratory
Physical and Life Sciences Directorate
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