Isotopic Abundances: IUPAC 2009, 2013 #2423
Description
Hello,
I believe the approach adopted for natural isotopic abundance in Data.py in the link below was incorrect.
#785
That is, selecting column 6 of IUPAC 2013 when an interval is present in column 9.
Column 6 gives you a number that is considered an outstanding measurement for a particular material. But is not necessarily representative of what will be encountered terrestrially for any given element. I guess ideally this would be some sort of mode or median.
I believe a better approach would be either:
- revert to IUPAC 2009 and use it's column 9
- continue with IUPAC 2013 but when an interval is present in column 9, use the average (mean) over the interval.
I suppose as another alternative, we could make this file (approach) user selectable.
Below, is the approach adopted elsewhere.
1. IUPAC 2009 column 9 (D2=0.0115% of H)
- NIST; https://physics.nist.gov/cgi-bin/Compositions/stand_alone.pl?ele=
- RSC Periodic Table; https://www.rsc.org/periodic-table/
- JAEA 2014; https://wwwndc.jaea.go.jp/CN14/index.html, https://wwwndc.jaea.go.jp/cgi-bin/nucltab14?01
- Brookhaven/NuDat 3.0; https://www.nndc.bnl.gov/nudat3/
- OECD/NEA JANIS; https://www.oecd-nea.org/jcms/pl_39910/janis
- PNNL Materials Compendium 3; https://www.osti.gov/servlets/purl/1782721
- Nubase2016; https://www-nds.iaea.org/amdc/ame2016/nubase2016.txt
- pyne; https://github.com/pyne/pyne/blob/develop/pyne/dbgen/abundances.txt
- FISPACT-II v5.0; https://fispact.ukaea.uk/wp-content/uploads/2021/05/api_manual.pdf
2. IUPAC 2013 column 9, w/Interval mean (D2=0.0145% of H)
- IAEA; https://www-nds.iaea.org/relnsd/vcharthtml/VChartHTML.html
- Atomic Massa Data Center/AME2020/Nubase2020; https://www.anl.gov/sites/www/files/2022-11/nubase_4.mas20.txt
I have not seen any source that uses IUPAC 2013 column 6 (D2=0.0156% of H)
Please see attached my correspondence with the primary author of IUPAC 2013, which doesn't really give any specific recommendations (they would probably prefer that we all used some sort of interval, I presume).
RE_ IUPAC Isotopic Compositions Column 9.zip
IUPAC Technical Reports/References
IUPAC 2009:
https://www.degruyter.com/document/doi/10.1351/PAC-REP-10-06-02/pdf
IUPAC-2009.pdf
IUPAC 2013:
https://www.degruyter.com/document/doi/10.1515/pac-2015-0503/pdf
IUPAC-2013.pdf