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Use IUPAC tables for atomic weight and isotopic abundance #58

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merged 13 commits into from
Feb 13, 2024

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@pkienzle pkienzle commented Jul 7, 2023

Since we are updating masses of isotopes we should also be updating the other parts of the mass calculation.

I suggest using the source here: https://www.ciaaw.org/isotopic-abundances.htm

This is not yet complete because the sld estimate is based on abundance, so tests are still breaking, but I'm showing the work in progress to gather comments. In particular, this will change SLD values by a small amount so test cases in other projects which use the values from the calculator may break on this release.

I suppose that means we should release this as 2.0, which also means we should update the xray and neutron tables to the newest values.

Refs #41

@pkienzle pkienzle marked this pull request as draft July 7, 2023 18:46
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Be, Mg and Ta have been updated since the X-ray tables were last checked, and the file formats changed slightly.

The readme for the download file does not indicate that they have changed.

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There is a neutron cross section table in Dawidowski (2013) [DOI:10.1016/B978-0-12-398374-9.09989-7]. The paper indicates that some values have been updated from Sears (1992), but they don't list which ones or cite sources for the changes.

I haven't found anything more recent.

@pkienzle pkienzle marked this pull request as ready for review August 23, 2023 22:02
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Skipping Dawidowski table. See comments in #59

@pkienzle pkienzle mentioned this pull request Sep 1, 2023
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Master already has changes to mass table. This just completes the work, so merging.

There is a R1.7 branch with changes prior to the mass updates that will be released before the 2.0 with the new masses.

@pkienzle pkienzle merged commit 7492849 into master Feb 13, 2024
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@pkienzle pkienzle deleted the fix-use-iupac-abundance branch October 7, 2024 22:31
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