Update to AME2016 Atomic mass values and error?

[vfscalfani]

Hello,

I'm wondering if it would be a good idea as a project to update the element and isotope data in the BODR based on the new values from the AME2016 atomic mass evaluation? If I understand correctly, I think the isotope data currently is from the AME2003 dataset. And many cheminformatics toolkits pull from this repository. Here is the new published data:

https://iopscience.iop.org/article/10.1088/1674-1137/41/3/030003

There is also a machine-readable text file of the data here. https://www-nds.iaea.org/amdc/

It is not exactly trivial to parse as some of the columns have missing values (i.e., so some rows have 16 columns, others 15, etc.). However, it is likely possible with a bit of effort.

So my question: does it make sense to update the values? Or will this cause too many issues with current calculations based on the current values in the BODR?

Lastly, if this is a reasonable project. Do you have any suggesting for a workflow to go from the parsed column data to the current XML format in this file:

https://github.com/BlueObelisk/bodr/blob/master/bodr/isotopes/isotopes.xml

I am thinking about using Python and pandas to initially read in the data. Thanks!

Vin