This package builds around an optimized C++ algorithm for calculating molecular formulae using moiety-based method. Peak annotation jj jjj j is non-deterministic, therefore, a heuristic algorithm has proposed for this task. In development, are more advanced visualization, models and tools for working with multiple spectra.
|Author||Nelson W. Green|
|Maintainer||Nelson Green <nelson.green at gmail.com>|
|Package repository||View on GitHub|
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