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[WIP] Implemented estimation of particle size, peak picking and migrated functionality from 'xrd' package #7

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merged 3 commits into from
Jul 3, 2020

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kjappelbaum
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  • as discussed in should be peak picking a method of common-spectrum or method specific? common-spectrum#1, we might want to migrate the peak picking and annotation to common-spectrum as this is not specific to XRD and can be probably be reused by other spectra types, which should make maintaining easier
  • I still need to test the annotations (hence WIP)
  • For the UI, we might have some default values with explanations for the shape factor
  • We should support and the annotation should be saved. If people use this, it would be a quite neat way to "mine" if a pattern is phase-pure or not
  • For the profile fitting, we currently support only Gaussian and Lorentzian. Pseudo-Voigt would probably be a better choice in some cases but I didn't have the time yet to implement this in mljs
  • I currently copy pasted some analyses to the tests. Maybe I should also factor this out

Kevin added 3 commits July 1, 2020 22:19
- parsers for brml and xy included together with the corresponding tests
- they could still need some more refactoring
- we parse now the anode metal from BRML to be able to automatically do the Scherrer analysis 
- for this, there is also a constant object that tabulates wavelengths of common anodes 
- for this, we now also support peak picking 
- and there is also a function to create the annotation, potentially also with assignment 
- additionally, there is now also a fromXY function
@lpatiny lpatiny merged commit 8d5e7e0 into cheminfo:master Jul 3, 2020
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