Tools for inorganic mass spectra and interference patterns.
This is an under-development package to facilitate debugging and identification of issues during method development and analysis of novel samples for geologically-focused mass spectrometry.
Currently, this package generates simulated combinations of atomic and molecular ions
based on an input set of elements (e.g. Si, O, Al, Ca, Na, K), or a specific
composition (e.g. an approximation of the target composition) and some user-controlled
constraints. The relative abundances of these ions are approximated with functions which
modulate estimated ionic abundances using i) the natural isotopic abundances of their
constituent ions, ii) user-input constraints on the target compositions, and iii) some
simplified cost functions penalizing higher molecular charges.
The package does not account for beam/matrix/source/plasma effects, and likely will never be able to with any accuracy - it's intended as a practical tool which might help disentangle issues when analysing difficult samples.
The tool is well placed for use when developing methods for new types of samples to identify potential issues a-priori (in an ideal world), but it might also be useful dig into where issues may have arisen after the fact (to understand why the data is bad).
Where you're finding unknown interferences or mass peaks, the tool can help you identify them based on relative intensities and mass positions, or give you a set of candidate interference ions which you can systematically test for.
Note that this package is in relatively early stages of development, but is planned to be released via PyPI with v0.1.
If you want the most up to date development version, you can install directly from the GitHub repo. Note that breaking changes occur on this branch, and is not guaranteed to remain stable (check the Development and Build Status below). If you still want to try out the most recent bugfixes and yet-to-be-released features, you can install this version with:
pip install git+git://github.com/morganjwilliams/interferences.git@develop#egg=interferences- Periodic table of potential issues based on a (default or specified) composition
- Histogram-based spectra (where mass resolution is known)
- Stem-plot based spectra (where mass resolution is not known)
- Simulated spectra given specified resolution (likely with log-scales by default)
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Maintainer: Morgan Williams (morgan.williams at csiro.au)