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DTSA x-ray subshell and line data #13
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The subshell data were extracted from the original DTSA software and put in csv file. The url still work, but not the link and download. https://www.cstl.nist.gov/div837/Division/outputs/DTSA/oldDTSA.htm
Using J. A. BEARDEN Rev. Mod. Phys. 39, 78 – Published 1 January 1967 as reference for Siegbahn to IUPAC notation. Lb5 -> L3-O4,5 use L3-O5 Lg11 -> L1-N5 Lu -> L3-N6,7 use L3-N7 Mz1 -> M5-N3 Mz2 -> M4-N2
Need to add explicit build of the database in the configuration file.
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I found and correct why the Travis build fail on dtsa branch. |
Codecov Report
@@ Coverage Diff @@
## master #13 +/- ##
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+ Coverage 93.24% 93.5% +0.25%
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Files 34 38 +4
Lines 3466 3619 +153
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+ Hits 3232 3384 +152
- Misses 234 235 +1
Continue to review full report at Codecov.
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There is the property XrayTransitionRelativeWeight. I think this corresponds to the value in the DTSA table. I updated the code to use this property in commit d5e5baf. Another thing is that the parsers should not rely on the database functions to find X-ray transition, elements, etc. This is a limitation at the moment because nothing guarantees the order the parsers are executed. It can also be a problem because it involves reading and writing the database at the same time. Similarly as the JEOL parser, I added a lookup table in DTSA that converts the Siegbahn notation in the DTSA csv to a tuple of atomic subshells. See commit 6098b3e Note I also merged changes where the descriptors and properties are now dataclasses which were introduced in Python 3.7 with a backport to Python 3.6. @drix00 if you agree with the changes, I agree with the pull request. |
Yes this is an issue. How is the physics describing satellite emission? |
I agree with the changes. I should have check in more detail all properties. |
I did not work with satellite line in practice. But in reference book like Reed green book (1993), the |
When I started planing different library related to x-ray microanalysis, I separate the notation like Siegbahn and IUPAC and the x-ray line property in two projects. Maybe it could help the parsers code to have either two projects or two databases. |
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I created two issues to cover the remaining tasks:
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I have added the original DTSA x-ray data.
The reference is: C.E. Fiori and C.R. Swyt and R.L. Myklebust, NIST/NIH Desk Top Spectrum Analyzer, 1992, https://www.cstl.nist.gov/div837/Division/outputs/DTSA/oldDTSA.htm.
The download links are not working, but it is from these files I have extracted the data into csv file.
The line is only given in Siegbahn notation, so I use the IUPAC Jerkins reference already implemented in the project to convert the line label to IUPAC notation. But I have to make this choice of conversion as they are not defined in Jerkins reference. I use the table 5 in J. A. BEARDEN Rev. Mod. Phys. 39, 78 (1967) as a guide to do the conversion. For the line with two initial subshells, I use the lowest energy subshell (higher subshell number). i.e., for O4,5 I use L3-O5. I did check the energy different between the two initial subshells and they are less than 100 eV in all cases.
Two main issues remain with the DTSA data:
For me the last issues need to be resolve before merging with the master branch. The first one can be resolve after merging.